diff --git a/include/tadah/mlip/dataset_readers/castep_castep_reader.h b/include/tadah/mlip/dataset_readers/castep_castep_reader.h
new file mode 100644
index 0000000000000000000000000000000000000000..db0db0143353ca811055bcf8df99f16bc353dd43
--- /dev/null
+++ b/include/tadah/mlip/dataset_readers/castep_castep_reader.h
@@ -0,0 +1,89 @@
+#ifndef CASTEP_CASTEP_READER_H
+#define CASTEP_CASTEP_READER_H
+
+#include <tadah/mlip/structure.h>
+#include <tadah/mlip/structure_db.h>
+#include <tadah/mlip/dataset_readers/dataset_reader.h>
+
+#include <iostream>
+#include <fstream>
+#include <sstream>
+#include <vector>
+#include <stdexcept>
+/**
+ * @class CastepCastepReader
+ * @brief A class for reading and parsing CASTEP .castep files.
+ *
+ * Implements data extraction and processing for molecular dynamics
+ * simulations (both constant and non-constant volume),
+ * geometry optimization, and single-point energy calculations.
+ *
+ * Supports concatenated .castep files, such as an MD run followed
+ * by a geometry optimization.
+ *
+ * The output units are:
+ * - eV for energy
+ * - Ångström for distance
+ * - eV/Ã… for force
+ * - eV/ų for pressure (converted from GPa)
+ * - ps for time
+ *
+ * If there is no stress tensor, it is set to zero.
+ *
+ * Example usage:
+ * @code
+ * StructureDB my_db;
+ * // Using the basic constructor
+ * CastepCastepReader reader1(my_db);
+ * reader1.read_data("test.castep");
+ * reader1.parse_data();
+ * reader1.print_summary();
+ *
+ * // Using the constructor with filename
+ * CastepCastepReader reader2(my_db, "test.castep");
+ * reader2.print_summary();
+ * @endcode
+ */
+class CastepCastepReader : public DatasetReader {
+public:
+ /**
+ * @brief Constructs a CastepCastepReader with a StructureDB reference.
+ * @param db Reference to a StructureDB object for storing parsed data.
+ */
+ CastepCastepReader(StructureDB& db);
+
+ /**
+ * @brief Constructs a CastepCastepReader and reads the specified file.
+ * @param db Reference to a StructureDB object for storing parsed data.
+ * @param filename Name of the .castep file to read.
+ */
+ CastepCastepReader(StructureDB& db, const std::string& filename);
+
+ /**
+ * @brief Reads data from a specified .castep file.
+ * @param filename The name of the .castep file to read data from.
+ */
+ virtual void read_data(const std::string& filename) override;
+
+ /**
+ * @brief Parses the data read from the .castep file.
+ */
+ virtual void parse_data() override;
+
+ /**
+ * @brief Prints a summary of the parsed .castep data.
+ */
+ virtual void print_summary() const override;
+
+protected:
+ std::string raw_data_; /**< Stores raw file data */
+ std::string filename_; /**< Filename of the .castep file */
+
+ // Unit conversion factors
+ double p_conv = 0.00624150913; /**< Conversion factor from GPa to eV/A^3 */
+
+};
+
+#endif // CASTEP_CASTEP_READER_H
+
+
diff --git a/include/tadah/mlip/dataset_readers/castep_geom_reader.h b/include/tadah/mlip/dataset_readers/castep_geom_reader.h
new file mode 100644
index 0000000000000000000000000000000000000000..f44dc7231d6e6abad416b5f22ea01ab3893d94c4
--- /dev/null
+++ b/include/tadah/mlip/dataset_readers/castep_geom_reader.h
@@ -0,0 +1,66 @@
+#ifndef CASTEP_GEOM_READER_H
+#define CASTEP_GEOM_READER_H
+
+#include <tadah/mlip/structure.h>
+#include <tadah/mlip/structure_db.h>
+#include <tadah/mlip/dataset_readers/castep_md_reader.h>
+
+#include <iostream>
+#include <fstream>
+#include <sstream>
+#include <vector>
+#include <stdexcept>
+
+/**
+ * @class CastepGeomReader
+ * @brief A class for reading and parsing CASTEP .geom files.
+ *
+ * Implements data extraction and processing from geometry optimisation runs.
+ * Data are converted from atomic units to common units:
+ * eV for energy, Ångström for distance, eV/Å for force, and eV/ų
+ * for pressure.
+ *
+ * Example usage:
+ * @code
+ * StructureDB my_db;
+ * // Using the basic constructor
+ * CastepGeomReader reader1(my_db);
+ * reader1.read_data("test.geom");
+ * reader1.parse_data();
+ * reader1.print_summary();
+ *
+ * // Using the constructor with filename
+ * CastepGeomReader reader2(my_db, "test.geom");
+ * reader2.print_summary();
+ * @endcode
+ */
+class CastepGeomReader : public CastepMDReader {
+public:
+ /**
+ * @brief Constructs a CastepGeomReader with a StructureDB reference.
+ * @param db Reference to a StructureDB object for storing parsed data.
+ */
+ CastepGeomReader(StructureDB& db);
+
+ /**
+ * @brief Constructs a CastepGeomReader and reads the specified file.
+ * @param db Reference to a StructureDB object for storing parsed data.
+ * @param filename Name of the .geom file to read.
+ */
+ CastepGeomReader(StructureDB& db, const std::string& filename);
+
+private:
+
+ /**
+ * @brief Dummy ideal gas pressure.
+ * @return zero.
+ */
+ double calc_P_ideal(Structure &, double ) override;
+
+ std::string get_first_label(std::string &) override;
+ std::string get_label(std::string &) override;
+
+};
+
+#endif // CASTEP_GEOM_READER_H
+
diff --git a/include/tadah/mlip/dataset_readers/castep_md_reader.h b/include/tadah/mlip/dataset_readers/castep_md_reader.h
new file mode 100644
index 0000000000000000000000000000000000000000..147f54d366b75dd50fd8fc2ea24533a8bb06ef5e
--- /dev/null
+++ b/include/tadah/mlip/dataset_readers/castep_md_reader.h
@@ -0,0 +1,116 @@
+#ifndef CASTEP_MD_READER_H
+#define CASTEP_MD_READER_H
+
+#include <tadah/mlip/structure.h>
+#include <tadah/mlip/structure_db.h>
+#include <tadah/mlip/dataset_readers/dataset_reader.h>
+
+#include <iostream>
+#include <fstream>
+#include <sstream>
+#include <vector>
+#include <stdexcept>
+
+/**
+ * @class CastepMDReader
+ * @brief A class for reading and parsing CASTEP .md files.
+ *
+ * Implements data extraction and processing for molecular dynamics
+ * simulations by converting data from atomic units to common units:
+ * eV for energy, Ångström for distance, eV/Å for force, eV/ų
+ * for pressure and ps for time.
+ *
+ * The virial stress tensor is extracted from full pressure tensor
+ * by removing kinetic contributions.
+ *
+ * Example usage:
+ * @code
+ * StructureDB my_db;
+ * // Using the basic constructor
+ * CastepMDReader reader1(my_db);
+ * reader1.read_data("test.md");
+ * reader1.parse_data();
+ * reader1.print_summary();
+ *
+ * // Using the constructor with filename
+ * CastepMDReader reader2(my_db, "test.md");
+ * reader2.print_summary();
+ * @endcode
+ */
+class CastepMDReader : public DatasetReader {
+public:
+ /**
+ * @brief Constructs a CastepMDReader with a StructureDB reference.
+ * @param db Reference to a StructureDB object for storing parsed data.
+ */
+ CastepMDReader(StructureDB& db);
+
+ /**
+ * @brief Constructs a CastepMDReader and reads the specified file.
+ * @param db Reference to a StructureDB object for storing parsed data.
+ * @param filename Name of the .md file to read.
+ */
+ CastepMDReader(StructureDB& db, const std::string& filename);
+
+ /**
+ * @brief Reads data from a specified .md file.
+ * @param filename The name of the .md file to read data from.
+ */
+ virtual void read_data(const std::string& filename) override;
+
+ /**
+ * @brief Parses the data read from the .md file.
+ */
+ virtual void parse_data() override;
+
+ /**
+ * @brief Prints a summary of the parsed .md data.
+ */
+ virtual void print_summary() const override;
+
+ /**
+ * @brief Checks if a string ends with a given suffix.
+ * @param str The string to check.
+ * @param suffix The suffix to check for.
+ * @return True if str ends with suffix, otherwise false.
+ */
+ bool ends_with(const std::string& str, const std::string& suffix);
+
+protected:
+ std::string raw_data_; /**< Stores raw file data */
+ std::string filename_; /**< Filename of the .md file */
+
+ // Unit conversion factors
+ double e_conv = 27.211386245988; /**< Conversion factor from Hartree to eV */
+ double d_conv = 0.529177210903; /**< Conversion factor from Bohr to Ångström */
+ double f_conv = e_conv / d_conv; /**< Conversion factor from Hartree/Bohr to eV/Ã… */
+ double s_conv = e_conv / (d_conv * d_conv * d_conv); /**< Conversion factor from Hartree/Bohr³ to eV/ų */
+ double t_conv = 2.418884326505e-5; /**< Time conversion to ps */
+ double k_b = 8.617333262145e-5 / e_conv; /**< Boltzmann constant in atomic units (Hartree/K) */
+
+ // Helper methods
+
+ /**
+ * @brief Calculates the ideal gas pressure.
+ * @param s Reference to a Structure object.
+ * @param T Temperature in atomic units.
+ * @return Calculated ideal gas pressure.
+ */
+ virtual double calc_P_ideal(Structure &s, double T);
+
+ /**
+ * @brief Performs post-processing on the given structure.
+ * @param s Reference to a Structure object.
+ */
+ void postproc_structure(Structure &s);
+
+ double T = 0; /**< Temperature in atomic units (Hartree/k_B) */
+ bool stress_tensor_bool = false; /**< Indicates presence of a stress tensor */
+
+ virtual std::string get_first_label(std::string &);
+ virtual std::string get_label(std::string &);
+
+};
+
+#endif // CASTEP_MD_READER_H
+
diff --git a/include/tadah/mlip/dataset_readers/outcar_reader.h b/include/tadah/mlip/dataset_readers/vasp_outcar_reader.h
similarity index 82%
rename from include/tadah/mlip/dataset_readers/outcar_reader.h
rename to include/tadah/mlip/dataset_readers/vasp_outcar_reader.h
index bca436709c3fb19b07e1fceb6dddb8ce7f48c7a5..81b4e6f772b3aed8e5cccc8764b35474f2e123c7 100644
--- a/include/tadah/mlip/dataset_readers/outcar_reader.h
+++ b/include/tadah/mlip/dataset_readers/vasp_outcar_reader.h
@@ -1,12 +1,12 @@
-#ifndef OUTCAR_READER_H
-#define OUTCAR_READER_H
+#ifndef VASP_OUTCAR_READER_H
+#define VASP_OUTCAR_READER_H
#include <tadah/mlip/structure_db.h>
#include <tadah/mlip/dataset_readers/dataset_reader.h>
#include <string>
/**
- * @class OutcarReader
+ * @class VaspOutcarReader
* @brief Concrete class for reading and parsing VASP OUTCAR files.
*
* This class implements the DatasetReader interface for handling
@@ -16,24 +16,24 @@
* @code
* StructureDB my_db;
* // Using the basic constructor
- * OutcarReader reader1(my_db);
+ * VaspOutcarReader reader1(my_db);
* reader1.read_data("OUTCAR");
* reader1.parse_data();
* reader1.print_summary();
*
* // Using the constructor with filename
- * OutcarReader reader2(my_db, "OUTCAR");
+ * VaspOutcarReader reader2(my_db, "OUTCAR");
* reader2.print_summary();
* @endcode
*/
-class OutcarReader : public DatasetReader {
+class VaspOutcarReader : public DatasetReader {
public:
/**
* @brief Constructor initializing base class reference.
*
* @param db Reference to a StructureDB object to store parsed data.
*/
- OutcarReader(StructureDB& db);
+ VaspOutcarReader(StructureDB& db);
/**
* @brief Constructor that initializes and reads from a file.
@@ -43,7 +43,7 @@ public:
* @param db Reference to a StructureDB object to store parsed data.
* @param filename The name of the OUTCAR file to read data from.
*/
- OutcarReader(StructureDB& db, const std::string& filename);
+ VaspOutcarReader(StructureDB& db, const std::string& filename);
/**
* @brief Reads data from the specified OUTCAR file.
@@ -74,4 +74,4 @@ private:
std::string raw_data_; // Stores raw file data
};
-#endif // OUTCAR_READER_H
+#endif // VASP_OUTCAR_READER_H
diff --git a/include/tadah/mlip/dataset_readers/vasprun_reader.h b/include/tadah/mlip/dataset_readers/vasp_vasprun_reader.h
similarity index 88%
rename from include/tadah/mlip/dataset_readers/vasprun_reader.h
rename to include/tadah/mlip/dataset_readers/vasp_vasprun_reader.h
index b727d8958bcc8be58318965f66494db89ece0921..589d8d3995a5e9e0a63c45abb6d705a0deba278c 100644
--- a/include/tadah/mlip/dataset_readers/vasprun_reader.h
+++ b/include/tadah/mlip/dataset_readers/vasp_vasprun_reader.h
@@ -1,5 +1,5 @@
-#ifndef VASPRUN_READER_H
-#define VASPRUN_READER_H
+#ifndef VASP_VASPRUN_READER_H
+#define VASP_VASPRUN_READER_H
#include <tadah/mlip/structure_db.h>
#include <tadah/mlip/dataset_readers/dataset_reader.h>
@@ -12,7 +12,7 @@
namespace rx = rapidxml;
/**
- * @class VasprunReader
+ * @class VaspVasprunReader
* @brief Concrete class for reading and parsing VASP vasprun.xml files.
*
* This class implements the DatasetReader interface for handling
@@ -22,24 +22,24 @@ namespace rx = rapidxml;
* @code
* StructureDB my_db;
* // Using the basic constructor
- * VasprunReader reader1(my_db);
+ * VaspVasprunReader reader1(my_db);
* reader1.read_data("vasprun.xml");
* reader1.parse_data();
* reader1.print_summary();
*
* // Using the constructor with filename
- * VasprunReader reader2(my_db, "vasprun.xml");
+ * VaspVasprunReader reader2(my_db, "vasprun.xml");
* reader2.print_summary();
* @endcode
*/
-class VasprunReader : public DatasetReader {
+class VaspVasprunReader : public DatasetReader {
public:
/**
* @brief Constructor initializing with a StructureDB reference.
*
* @param stdb Reference to a StructureDB object for storing parsed data.
*/
- VasprunReader(StructureDB& stdb);
+ VaspVasprunReader(StructureDB& stdb);
/**
* @brief Constructor that initializes and reads from a file.
@@ -49,19 +49,19 @@ public:
* @param stdb Reference to a StructureDB object.
* @param filename Name of the vasprun.xml file to read.
*/
- VasprunReader(StructureDB& stdb, const std::string& filename);
+ VaspVasprunReader(StructureDB& stdb, const std::string& filename);
/**
- * @brief Destructor for VasprunReader.
+ * @brief Destructor for VaspVasprunReader.
*
* Cleans up dynamically allocated resources, if any.
*/
// Delete copy constructor
- VasprunReader(const VasprunReader& other) = delete;
+ VaspVasprunReader(const VaspVasprunReader& other) = delete;
// Delete copy assignment operator
- VasprunReader& operator=(const VasprunReader& other) = delete; ~VasprunReader();
+ VaspVasprunReader& operator=(const VaspVasprunReader& other) = delete; ~VaspVasprunReader();
/**
* @brief Reads data from the specified vasprun.xml file.
@@ -161,4 +161,4 @@ private:
bool stress_tensor_bool = false; ///< Flag indicating stress tensor presence.
};
-#endif // VASPRUN_READER_H
+#endif // VASP_VASPRUN_READER_H
diff --git a/src/castep_castep_reader.cpp b/src/castep_castep_reader.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..ad07f944a28896b23c3604e9d8c57f016a332a7c
--- /dev/null
+++ b/src/castep_castep_reader.cpp
@@ -0,0 +1,218 @@
+#include "tadah/core/element.h"
+#include "tadah/core/utils.h"
+#include <string>
+#include <tadah/mlip/atom.h>
+#include <tadah/mlip/structure.h>
+#include <tadah/mlip/structure_db.h>
+#include <tadah/mlip/dataset_readers/castep_castep_reader.h>
+
+CastepCastepReader::CastepCastepReader(StructureDB& db) : DatasetReader(db) {}
+
+CastepCastepReader::CastepCastepReader(StructureDB& db, const std::string& filename)
+: DatasetReader(db, filename) {
+ read_data(filename);
+ parse_data();
+}
+
+void CastepCastepReader::read_data(const std::string& filename) {
+ std::ifstream file(filename);
+ if (!file.is_open()) {
+ throw std::runtime_error("Could not open the file: " + filename);
+ }
+
+ std::string line;
+ while (std::getline(file, line)) {
+ raw_data_ += line + "\n";
+ }
+
+ file.close();
+}
+
+void CastepCastepReader::parse_data() {
+ std::istringstream stream(raw_data_);
+ std::string line;
+
+ size_t natoms;;
+ bool stress_tensor_bool = false;
+ bool constant_volume = false;
+ bool complete_structure = false;
+
+ Structure s;
+ std::string label;
+
+ while (std::getline(stream, line)) {
+ if (line.find("Unit Cell") != std::string::npos) {
+ if (!std::getline(stream, line) || !std::getline(stream, line)) {
+ std::cerr << "Warning: Unexpected end of data when reading atom information" << std::endl;
+ }
+
+ s = Structure();
+ for (int i = 0; i < 3; ++i) {
+ if (!std::getline(stream, line)) {
+ std::cerr << "Warning: Unexpected end of data when reading lattice vectors at row " << i << std::endl;
+ break;
+ }
+ std::istringstream iss(line);
+ if (!(iss >> s.cell(0,i) >> s.cell(1,i) >> s.cell(2,i))) {
+ std::cerr << "Warning: Unexpected end of data when reading lattice vectors at row " << i << std::endl;
+ break;
+ }
+ }
+
+ if (constant_volume) label.clear();
+ constant_volume = false;
+ }
+
+ else if (line.find("Total number of ions in cell") != std::string::npos) {
+ // this line indicates new type of computation, so we reset flags here
+ std::istringstream iss(line);
+ std::string temp;
+ int count = 0;
+
+ // Process the line to reach the 8th element
+ while (iss >> temp) {
+ if (++count == 7 && !(iss >> natoms)) {
+ std::cerr << "Error: Failed to read number of atoms from line: " << line << std::endl;
+ }
+ }
+
+ // Check if the line was too short
+ if (count < 7) {
+ std::cerr << "Error: Line is too short to extract total number of ions in a cell. Line: " << line << std::endl;
+ }
+ stress_tensor_bool=false;
+ constant_volume=false;
+ }
+
+ else if (line.find("so fixing cell parameters") != std::string::npos) {
+ constant_volume=true;
+ label = "CASTEP MD, const. volume: true, step: 0";
+ }
+
+ else if (line.find("Starting MD iteration") != std::string::npos) {
+ std::istringstream iss(line);
+ std::string step;
+ iss >> step >> step >> step >> step;
+ std::ostringstream oss;
+ oss << std::boolalpha << constant_volume;
+ label = "CASTEP MD, const. volume: " + oss.str() + ", step: " + step;
+ }
+
+ else if (constant_volume && line.find("Cell Contents") != std::string::npos) {
+ s = Structure();
+ s.cell = stdb.structures.back().cell; // copy last cell as it is not repeated in castep for const. volume
+ }
+
+ else if (line.find("Fractional coordinates of atoms") != std::string::npos) {
+ if (!std::getline(stream, line) || !std::getline(stream, line)) {
+ std::cerr << "Warning: Unexpected end of data when reading atom information" << std::endl;
+ }
+
+ for (size_t i = 0; i < natoms; ++i) {
+ if (!std::getline(stream, line)) {
+ std::cerr << "Warning: Unexpected end of data when reading atomic coordinates at row " << i << std::endl;
+ break;
+ }
+ std::istringstream iss(line);
+ std::string type, tmp;
+ double px,py,pz;
+ if (!(iss >> tmp >> type >> tmp >> px >> py >> pz)) {
+ std::cerr << "Warning: Unexpected end of data when reading atomic coordiantes at row " << i << std::endl;
+ break;
+ }
+ s.add_atom(Atom(Element(type),px,py,pz,0,0,0));
+ s.atoms[i].position = s.cell * s.atoms[i].position; // convert to abs
+ }
+ }
+
+ else if (line.find("Cartesian components (eV/A)") != std::string::npos) {
+ if (!std::getline(stream, line) || !std::getline(stream, line) || !std::getline(stream, line)) {
+ std::cerr << "Warning: Unexpected end of data when reading atom forces" << std::endl;
+ }
+ for (size_t i = 0; i < natoms; ++i) {
+ if (!std::getline(stream, line)) {
+ std::cerr << "Warning: Unexpected end of data when reading atom forces: " << line << std::endl;
+ break;
+ }
+ std::istringstream iss(line);
+ std::string tmp;
+ double fx,fy,fz;
+ if (!(iss >> tmp >> tmp >> tmp >> fx >> fy >> fz)) {
+ std::cerr << "Warning: Unexpected end of data when reading atom forces: " << line << std::endl;
+ } else {
+ s.atoms[i].force = Vec3d(fx,fy,fz);
+ }
+ }
+ }
+
+ else if (line.find("Cartesian components (GPa)") != std::string::npos) {
+ if (!std::getline(stream, line) || !std::getline(stream, line) || !std::getline(stream, line)) {
+ std::cerr << "Warning: Unexpected end of data when reading stress tensor" << std::endl;
+ }
+ for (size_t i = 0; i < 3; ++i) {
+ if (!std::getline(stream, line)) {
+ std::cerr << "Warning: Unexpected end of data when reading stress tensor: " << line << std::endl;
+ break;
+ }
+ std::istringstream iss(line);
+ std::string tmp;
+ if (!(iss >> tmp >> tmp >> s.stress(i,0) >> s.stress(i,1) >> s.stress(i,2))) {
+ std::cerr << "Warning: Unexpected end of data when reading atom forces: " << line << std::endl;
+ }
+ }
+ stress_tensor_bool = true;
+ }
+ // Potential Energy // MD
+ // Total energy corrected for finite basis set = -2690.182502 eV // GO, first step only
+ // enthalpy= indicates end of iteration for GO
+
+ else if (line.find("Final free energy (E-TS)") != std::string::npos) {
+ std::istringstream iss(line);
+ std::string tmp;
+ if (!(iss >> tmp >> tmp >> tmp >> tmp >> tmp >> s.energy)) {
+ std::cerr << "Warning: Unexpected end of data when reading total energy" << std::endl;
+ }
+ }
+
+ else if (line.find("enthalpy=") != std::string::npos) {
+ // GO: the last extracted free energy is correct one!
+ std::istringstream iss(line);
+ std::string step;
+ iss >> step >> step >> step >> step; // safe as found enthalpy=
+ std::ostringstream oss;
+ oss << std::boolalpha << constant_volume;
+ s.label = "CASTEP GO, const. volume: " + oss.str() + ", step: " + step;
+ complete_structure = true;
+ }
+
+ else if (line.find("Potential Energy:") != std::string::npos) {
+ // MD: end of iteration
+ std::istringstream iss(line);
+ std::string tmp;
+ if (!(iss >> tmp >> tmp >> tmp >> s.energy)) {
+ std::cerr << "Warning: Unexpected end of data when reading total energy" << std::endl;
+ }
+
+ if (!label.size())label = "CASTEP MD, const. volume: false, step: 0"; // the last option
+ s.label = label;
+ complete_structure = true;
+ }
+ if (complete_structure) {
+ if (!stress_tensor_bool) {
+ s.stress.set_zero();
+ }
+ else {
+ s.stress *= p_conv; // GPa -> eV/A^3
+ }
+ stdb.add(s);
+ complete_structure = false;
+ }
+
+ }
+
+}
+
+void CastepCastepReader::print_summary() const {
+ std::cout << stdb;
+}
+
diff --git a/src/castep_geom_reader.cpp b/src/castep_geom_reader.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..9cd0894ea5435131b2c0c196b74eada4f36461eb
--- /dev/null
+++ b/src/castep_geom_reader.cpp
@@ -0,0 +1,20 @@
+#include <tadah/core/utils.h>
+#include <tadah/mlip/dataset_readers/castep_geom_reader.h>
+#include <tadah/mlip/dataset_readers/castep_md_reader.h>
+
+CastepGeomReader::CastepGeomReader(StructureDB& db)
+: CastepMDReader(db) {}
+
+CastepGeomReader::CastepGeomReader(StructureDB& db, const std::string& filename)
+: CastepMDReader(db, filename) {}
+
+double CastepGeomReader::calc_P_ideal(Structure &, double ) {
+ return 0; // dummy as geom stress tensor os virial
+}
+
+std::string CastepGeomReader::get_first_label(std::string &step) {
+ return "Filename: "+filename_+ " | Units: (eV, Angstrom) | Step: " + step;
+}
+std::string CastepGeomReader::get_label(std::string &step) {
+ return "Step: " + step;
+}
diff --git a/src/castep_md_reader.cpp b/src/castep_md_reader.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..43809c1383b441354b9e2d10f4f75b556518ca8b
--- /dev/null
+++ b/src/castep_md_reader.cpp
@@ -0,0 +1,164 @@
+#include <tadah/core/utils.h>
+#include <tadah/mlip/dataset_readers/castep_md_reader.h>
+
+CastepMDReader::CastepMDReader(StructureDB& db)
+: DatasetReader(db) {}
+
+CastepMDReader::CastepMDReader(StructureDB& db, const std::string& filename)
+: DatasetReader(db, filename) {
+ read_data(filename);
+ parse_data();
+}
+
+void CastepMDReader::read_data(const std::string& filename) {
+ filename_ = filename;
+ std::ifstream file(filename);
+ if (!file.is_open()) {
+ throw std::runtime_error("Could not open the file: " + filename);
+ }
+
+ std::string line;
+ while (std::getline(file, line)) {
+ raw_data_ += line + "\n";
+ }
+ file.close();
+}
+
+bool CastepMDReader::ends_with(const std::string& str, const std::string& suffix) {
+ return str.size() >= suffix.size() &&
+ str.compare(str.size() - suffix.size(), suffix.size(), suffix) == 0;
+}
+
+double CastepMDReader::calc_P_ideal(Structure &s, double T) {
+ double V = s.get_volume(); // Bohr^3
+ int N = s.natoms();
+ return N*k_b*T/V;
+}
+void CastepMDReader::postproc_structure(Structure &s) {
+ if (!stress_tensor_bool) {
+ s.stress.set_zero();
+ } else {
+ // stress in .md file contains kinetic contributions
+ // so we remove it to obtain pure virial stress tensor
+ // P = N k_b T / V
+ s.stress -= calc_P_ideal(s,T);
+ }
+
+ // finish conversion
+ s.cell *= d_conv;
+ s.stress *= s_conv;
+ // T /= k_b;
+
+ // add to database
+ stdb.add(s);
+
+ // reset
+ stress_tensor_bool = false;
+ s = Structure();
+}
+
+std::string CastepMDReader::get_first_label(std::string &time) {
+ return "Filename: "+filename_+ " | Units: (eV, Angstrom) | Time: "
+ + std::to_string(std::stod(time)*t_conv) + " ps";
+}
+std::string CastepMDReader::get_label(std::string &time) {
+ return "Time: " + std::to_string(std::stod(time)*t_conv) + " ps";
+}
+
+void CastepMDReader::parse_data() {
+ std::istringstream stream(raw_data_);
+ std::string line;
+
+ Structure s;
+ size_t cell_idx=0;
+ size_t stress_idx=0;
+ size_t force_idx=0;
+
+ // skip header if exists also deal with the case
+ // where there is no blank line at the begining of the .md file
+ std::string time;
+ while (std::getline(stream, line)) {
+ std::istringstream iss(line);
+ if (ends_with(line,"<-- E")) {
+ s.label = get_first_label(time);
+ iss >> s.energy;
+ s.energy *= e_conv;
+ break;
+ }
+ iss >> time;
+ }
+
+ while (std::getline(stream, line)) {
+ if (ends_with(line,"<-- T")) {
+ std::istringstream iss(line);
+ iss >> T;
+ }
+ else if (ends_with(line,"<-- E")) {
+ std::istringstream iss(line);
+ iss >> s.energy;
+ s.energy *= e_conv;
+ }
+ else if (ends_with(line,"<-- h")) {
+ // the current matrix of cell vectors
+ std::istringstream iss(line);
+ if (!(iss >> s.cell(0,cell_idx) >> s.cell(1,cell_idx) >> s.cell(2,cell_idx)))
+ std::cerr << "Warning: Unexpected end of data when reading lattice vectors at row " << cell_idx << std::endl;
+ cell_idx++;
+ }
+
+ else if (ends_with(line,"<-- S")) {
+ // The full pressure tensor (including kinetic contributions)
+ std::istringstream iss(line);
+ if (!(iss >> s.stress(0,stress_idx) >> s.stress(1,stress_idx) >> s.stress(2,stress_idx)))
+ std::cerr << "Warning: Unexpected end of data when reading stress tensor at row " << stress_idx << std::endl;
+ stress_idx++;
+ stress_tensor_bool = true;
+ }
+ else if (ends_with(line,"<-- R")) {
+ // First the position vectors of all ions are printed with the label <-- R.
+ std::string element;
+ int temp;
+ double px, py, pz;
+ std::istringstream iss(line);
+ if (!(iss >> element >> temp >> px >> py >> pz))
+ std::cerr << "Warning: Unexpected end of data when reading atomic positions:\n" << line << std::endl;
+ s.add_atom(Atom(Element(element),px*d_conv,py*d_conv,pz*d_conv,0,0,0));
+ }
+ else if (ends_with(line,"<-- F")) {
+ std::string element;
+ int temp;
+ double fx, fy, fz;
+ std::istringstream iss(line);
+ if (!(iss >> element >> temp >> fx >> fy >> fz))
+ std::cerr << "Warning: Unexpected end of data when reading atomic forces:\n" << line << std::endl;
+ s.atoms[force_idx].force[0]=fx*f_conv;
+ s.atoms[force_idx].force[1]=fy*f_conv;
+ s.atoms[force_idx].force[2]=fz*f_conv;
+ force_idx++;
+ }
+ else if (is_blank_line(line)) {
+ postproc_structure(s);
+
+ if (std::getline(stream, line)) {
+ std::string time;
+ std::istringstream iss(line);
+ iss >> time;
+ s.label = get_label(time);
+ }
+
+ cell_idx=0;
+ stress_idx=0;
+ force_idx=0;
+
+ }
+ }
+
+ // in case there is no blank line at the end we have to add last strcuture here
+ if (s.natoms()) {
+ postproc_structure(s);
+ }
+}
+
+void CastepMDReader::print_summary() const {
+ std::cout << stdb;
+}
diff --git a/src/outcar_reader.cpp b/src/vasp_outcar_reader.cpp
similarity index 93%
rename from src/outcar_reader.cpp
rename to src/vasp_outcar_reader.cpp
index d80ca0506cb1a4e4bd1bb2b8c864a1d3a396c969..2f3f53a8c133f0dea4c72f23f6a76c1ce846a118 100644
--- a/src/outcar_reader.cpp
+++ b/src/vasp_outcar_reader.cpp
@@ -1,21 +1,21 @@
#include <tadah/mlip/atom.h>
#include <tadah/mlip/structure.h>
-#include <tadah/mlip/structure.h>
-#include <tadah/mlip/dataset_readers/outcar_reader.h>
+#include <tadah/mlip/structure_db.h>
+#include <tadah/mlip/dataset_readers/vasp_outcar_reader.h>
#include <fstream>
#include <iostream>
#include <stdexcept>
-OutcarReader::OutcarReader(StructureDB& db) : DatasetReader(db) {}
+VaspOutcarReader::VaspOutcarReader(StructureDB& db) : DatasetReader(db) {}
-OutcarReader::OutcarReader(StructureDB& db, const std::string& filename)
+VaspOutcarReader::VaspOutcarReader(StructureDB& db, const std::string& filename)
: DatasetReader(db, filename) {
read_data(filename);
parse_data();
}
-void OutcarReader::read_data(const std::string& filename) {
+void VaspOutcarReader::read_data(const std::string& filename) {
std::ifstream file(filename);
if (!file.is_open()) {
throw std::runtime_error("Could not open the file: " + filename);
@@ -29,7 +29,7 @@ void OutcarReader::read_data(const std::string& filename) {
file.close();
}
-void OutcarReader::parse_data() {
+void VaspOutcarReader::parse_data() {
// order in OUTCAR is: VRHFIN, NIONS,...
std::istringstream stream(raw_data_);
std::string line;
@@ -182,6 +182,6 @@ void OutcarReader::parse_data() {
}
}
-void OutcarReader::print_summary() const {
+void VaspOutcarReader::print_summary() const {
std::cout << stdb;
}
diff --git a/src/vasprun_reader.cpp b/src/vasp_vasprun_reader.cpp
similarity index 86%
rename from src/vasprun_reader.cpp
rename to src/vasp_vasprun_reader.cpp
index 02600f156c66375b7841d0a7c99af1941531c0c2..cf72d1d27d9704c85d9efbe0765ef079963bcc5d 100644
--- a/src/vasprun_reader.cpp
+++ b/src/vasp_vasprun_reader.cpp
@@ -1,19 +1,19 @@
-#include <tadah/mlip/dataset_readers/vasprun_reader.h>
+#include <tadah/mlip/dataset_readers/vasp_vasprun_reader.h>
-VasprunReader::VasprunReader(StructureDB& stdb)
+VaspVasprunReader::VaspVasprunReader(StructureDB& stdb)
: DatasetReader(stdb), stdb(stdb) {}
-VasprunReader::VasprunReader(StructureDB& stdb, const std::string& filename)
+VaspVasprunReader::VaspVasprunReader(StructureDB& stdb, const std::string& filename)
: DatasetReader(stdb, filename), stdb(stdb) {
read_data(filename);
parse_data();
}
-VasprunReader::~VasprunReader() {
+VaspVasprunReader::~VaspVasprunReader() {
delete xmlFile;
}
-void VasprunReader::read_data(const std::string& filename) {
+void VaspVasprunReader::read_data(const std::string& filename) {
std::ifstream infile(filename);
if (!infile.good()) {
std::cerr << "Error: File " << filename << " cannot be opened or read." << std::endl;
@@ -28,7 +28,7 @@ void VasprunReader::read_data(const std::string& filename) {
}
}
-void VasprunReader::parse_data() {
+void VaspVasprunReader::parse_data() {
rx::xml_node<> *root_node = doc.first_node("modeling");
if (!root_node) {
std::cerr << "Root node not found." << std::endl;
@@ -39,7 +39,7 @@ void VasprunReader::parse_data() {
extract_calculations(root_node);
}
-int VasprunReader::get_number_of_atoms() const {
+int VaspVasprunReader::get_number_of_atoms() const {
auto root_node = doc.first_node("modeling");
if (!root_node) {
std::cerr << "Root node not found." << std::endl;
@@ -65,7 +65,7 @@ int VasprunReader::get_number_of_atoms() const {
return count;
}
-void VasprunReader::extract_atom_types(rx::xml_node<> *root_node) {
+void VaspVasprunReader::extract_atom_types(rx::xml_node<> *root_node) {
auto atominfo_node = root_node->first_node("atominfo");
if (atominfo_node) {
auto array_node = atominfo_node->first_node("array");
@@ -83,12 +83,17 @@ void VasprunReader::extract_atom_types(rx::xml_node<> *root_node) {
}
}
-void VasprunReader::extract_calculations(rx::xml_node<> *root_node) {
+void VaspVasprunReader::extract_calculations(rx::xml_node<> *root_node) {
for (auto calculation_node = root_node->first_node("calculation");
calculation_node; calculation_node = calculation_node->next_sibling("calculation")) {
extract_total_energy(calculation_node);
+
extract_stress_tensor(calculation_node);
+ if (!stress_tensor_bool) {
+ _s.stress.set_zero();
+ }
+ stress_tensor_bool = false;
auto structure_node = calculation_node->first_node("structure");
while (structure_node) {
@@ -101,15 +106,9 @@ void VasprunReader::extract_calculations(rx::xml_node<> *root_node) {
stdb.add(_s);
_s = Structure(); // reset
}
-
- if (!stress_tensor_bool) {
- for (auto& s : stdb) {
- s.stress.set_zero();
- }
- }
}
-void VasprunReader::extract_total_energy(rx::xml_node<> *calculation_node) {
+void VaspVasprunReader::extract_total_energy(rx::xml_node<> *calculation_node) {
auto energy_node = calculation_node->first_node("energy");
if (energy_node) {
for (auto energy_val_node = energy_node->first_node("i");
@@ -127,7 +126,7 @@ void VasprunReader::extract_total_energy(rx::xml_node<> *calculation_node) {
}
}
-void VasprunReader::extract_stress_tensor(rx::xml_node<> *calculation_node) {
+void VaspVasprunReader::extract_stress_tensor(rx::xml_node<> *calculation_node) {
auto varray_node = calculation_node->first_node("varray");
while (varray_node) {
auto attribute = varray_node->first_attribute("name");
@@ -153,7 +152,7 @@ void VasprunReader::extract_stress_tensor(rx::xml_node<> *calculation_node) {
}
}
-void VasprunReader::extract_basis_vectors_and_positions(rx::xml_node<> *structure_node) {
+void VaspVasprunReader::extract_basis_vectors_and_positions(rx::xml_node<> *structure_node) {
auto crystal_node = structure_node->first_node("crystal");
if (crystal_node) {
auto basis_node = crystal_node->first_node("varray");
@@ -205,7 +204,7 @@ void VasprunReader::extract_basis_vectors_and_positions(rx::xml_node<> *structur
}
}
-void VasprunReader::extract_forces(rx::xml_node<> *calculation_node) {
+void VaspVasprunReader::extract_forces(rx::xml_node<> *calculation_node) {
auto forces_node = calculation_node->first_node("varray");
while (forces_node) {
auto attribute = forces_node->first_attribute("name");
@@ -230,7 +229,7 @@ void VasprunReader::extract_forces(rx::xml_node<> *calculation_node) {
}
}
-void VasprunReader::print_summary() const {
+void VaspVasprunReader::print_summary() const {
std::cout << stdb;
}
diff --git a/tests/test_dataset_readers.cpp b/tests/test_dataset_readers.cpp
index 61e78488f4550c1685e515bd1190c07ed8955412..5c1fc06f8b83bffda1e1a484f8d0253b46a24f3d 100644
--- a/tests/test_dataset_readers.cpp
+++ b/tests/test_dataset_readers.cpp
@@ -1,7 +1,10 @@
#include "catch2/catch.hpp"
#include <tadah/mlip/structure_db.h>
-#include <tadah/mlip/dataset_readers/outcar_reader.h>
-#include <tadah/mlip/dataset_readers/vasprun_reader.h>
+#include "tadah/mlip/dataset_readers/castep_md_reader.h"
+#include "tadah/mlip/dataset_readers/castep_geom_reader.h"
+#include "tadah/mlip/dataset_readers/castep_castep_reader.h"
+#include <tadah/mlip/dataset_readers/vasp_outcar_reader.h>
+#include <tadah/mlip/dataset_readers/vasp_vasprun_reader.h>
#include <filesystem>
#include <string>
#include <vector>
@@ -23,15 +26,21 @@ TEST_CASE("Dataset Readers process datasets in directories", "[DatasetReaders]")
std::string valid_outcar_dir = "./tests_data/valid_outcars";
std::string valid_vasprun_dir = "./tests_data/valid_vaspruns";
+ std::string valid_castep_md_dir = "./tests_data/valid_castep_md";
+ std::string valid_castep_geom_dir = "./tests_data/valid_castep_geom";
+ std::string valid_castep_castep_dir = "./tests_data/valid_castep_castep";
std::vector<std::string> valid_outcar_files = get_all_files(valid_outcar_dir);
std::vector<std::string> valid_vasprun_files = get_all_files(valid_vasprun_dir);
+ std::vector<std::string> valid_castep_md_files = get_all_files(valid_castep_md_dir);
+ std::vector<std::string> valid_castep_geom_files = get_all_files(valid_castep_geom_dir);
+ std::vector<std::string> valid_castep_castep_files = get_all_files(valid_castep_castep_dir);
SECTION("Valid OUTCAR datasets - Constructor 1") {
for (const auto& filename : valid_outcar_files) {
StructureDB db;
- REQUIRE_NOTHROW(OutcarReader(db));
- OutcarReader reader(db);
+ REQUIRE_NOTHROW(VaspOutcarReader(db));
+ VaspOutcarReader reader(db);
REQUIRE_NOTHROW(reader.read_data(filename));
REQUIRE_NOTHROW(reader.parse_data());
@@ -42,8 +51,8 @@ TEST_CASE("Dataset Readers process datasets in directories", "[DatasetReaders]")
SECTION("Valid OUTCAR datasets - Constructor 2") {
for (const auto& filename : valid_outcar_files) {
StructureDB db;
- REQUIRE_NOTHROW(OutcarReader(db, filename));
- OutcarReader reader(db, filename);
+ REQUIRE_NOTHROW(VaspOutcarReader(db, filename));
+ VaspOutcarReader reader(db, filename);
REQUIRE_NOTHROW(reader.print_summary());
// Additional checks to confirm data validity
@@ -53,8 +62,8 @@ TEST_CASE("Dataset Readers process datasets in directories", "[DatasetReaders]")
SECTION("Valid vasprun.xml datasets - Constructor 1") {
for (const auto& filename : valid_vasprun_files) {
StructureDB db;
- REQUIRE_NOTHROW(VasprunReader(db));
- VasprunReader reader(db);
+ REQUIRE_NOTHROW(VaspVasprunReader(db));
+ VaspVasprunReader reader(db);
REQUIRE_NOTHROW(reader.read_data(filename));
REQUIRE_NOTHROW(reader.parse_data());
@@ -66,8 +75,77 @@ TEST_CASE("Dataset Readers process datasets in directories", "[DatasetReaders]")
SECTION("Valid vasprun.xml datasets - Constructor 2") {
for (const auto& filename : valid_vasprun_files) {
StructureDB db;
- REQUIRE_NOTHROW(VasprunReader(db,filename));
- VasprunReader reader(db, filename);
+ REQUIRE_NOTHROW(VaspVasprunReader(db,filename));
+ VaspVasprunReader reader(db, filename);
+
+ REQUIRE_NOTHROW(reader.print_summary());
+ // Additional checks to confirm data validity
+ }
+ }
+
+ SECTION("Valid CASTEP .md datasets - Constructor 1") {
+ for (const auto& filename : valid_castep_md_files) {
+ StructureDB db;
+ REQUIRE_NOTHROW(CastepMDReader(db));
+ CastepMDReader reader(db);
+
+ REQUIRE_NOTHROW(reader.read_data(filename));
+ REQUIRE_NOTHROW(reader.parse_data());
+ REQUIRE_NOTHROW(reader.print_summary());
+ // Additional checks to confirm data validity
+ }
+ }
+ SECTION("Valid CASTEP .md datasets - Constructor 2") {
+ for (const auto& filename : valid_castep_md_files) {
+ StructureDB db;
+ REQUIRE_NOTHROW(CastepMDReader(db, filename));
+ CastepMDReader reader(db, filename);
+
+ REQUIRE_NOTHROW(reader.print_summary());
+ // Additional checks to confirm data validity
+ }
+ }
+
+ SECTION("Valid CASTEP .geom datasets - Constructor 1") {
+ for (const auto& filename : valid_castep_geom_files) {
+ StructureDB db;
+ REQUIRE_NOTHROW(CastepGeomReader(db));
+ CastepGeomReader reader(db);
+
+ REQUIRE_NOTHROW(reader.read_data(filename));
+ REQUIRE_NOTHROW(reader.parse_data());
+ REQUIRE_NOTHROW(reader.print_summary());
+ // Additional checks to confirm data validity
+ }
+ }
+ SECTION("Valid CASTEP .geom datasets - Constructor 2") {
+ for (const auto& filename : valid_castep_geom_files) {
+ StructureDB db;
+ REQUIRE_NOTHROW(CastepGeomReader(db, filename));
+ CastepGeomReader reader(db, filename);
+
+ REQUIRE_NOTHROW(reader.print_summary());
+ // Additional checks to confirm data validity
+ }
+ }
+
+ SECTION("Valid CASTEP .castep datasets - Constructor 1") {
+ for (const auto& filename : valid_castep_castep_files) {
+ StructureDB db;
+ REQUIRE_NOTHROW(CastepCastepReader(db));
+ CastepCastepReader reader(db);
+
+ REQUIRE_NOTHROW(reader.read_data(filename));
+ REQUIRE_NOTHROW(reader.parse_data());
+ REQUIRE_NOTHROW(reader.print_summary());
+ // Additional checks to confirm data validity
+ }
+ }
+ SECTION("Valid CASTEP .castep datasets - Constructor 2") {
+ for (const auto& filename : valid_castep_castep_files) {
+ StructureDB db;
+ REQUIRE_NOTHROW(CastepCastepReader(db, filename));
+ CastepCastepReader reader(db, filename);
REQUIRE_NOTHROW(reader.print_summary());
// Additional checks to confirm data validity
diff --git a/tests/tests_data/valid_castep_castep/combined.castep b/tests/tests_data/valid_castep_castep/combined.castep
new file mode 100644
index 0000000000000000000000000000000000000000..a9e9c6ba46889f00ada106a48840c61779d737a2
--- /dev/null
+++ b/tests/tests_data/valid_castep_castep/combined.castep
@@ -0,0 +1,5544 @@
+ +-------------------------------------------------+
+ | |
+ | CCC AA SSS TTTTT EEEEE PPPP |
+ | C A A S T E P P |
+ | C AAAA SS T EEE PPPP |
+ | C A A S T E P |
+ | CCC A A SSS T EEEEE P |
+ | |
+ +-------------------------------------------------+
+ | |
+ | Welcome to Academic Release CASTEP version 19.11|
+ | Ab Initio Total Energy Program |
+ | |
+ | Authors: |
+ | M. Segall, M. Probert, C. Pickard, P. Hasnip, |
+ | S. Clark, K. Refson, J. R. Yates, M. Payne |
+ | |
+ | Contributors: |
+ | P. Lindan, P. Haynes, J. White, V. Milman, |
+ | N. Govind, M. Gibson, P. Tulip, V. Cocula, |
+ | B. Montanari, D. Quigley, M. Glover, |
+ | L. Bernasconi, A. Perlov, M. Plummer, |
+ | E. McNellis, J. Meyer, J. Gale, D. Jochym |
+ | J. Aarons, B. Walker, R. Gillen, D. Jones |
+ | T. Green, I. J. Bush, C. J. Armstrong, |
+ | E. J. Higgins, E. L. Brown, M. S. McFly, |
+ | J. Wilkins, B-C. Shih, P. J. P. Byrne |
+ | |
+ | Copyright (c) 2000 - 2018 |
+ | |
+ | Distributed under the terms of an |
+ | Agreement between the United Kingdom |
+ | Car-Parrinello (UKCP) Consortium, |
+ | Daresbury Laboratory and Accelrys, Inc. |
+ | |
+ | Please cite |
+ | |
+ | "First principles methods using CASTEP" |
+ | |
+ | Zeitschrift fuer Kristallographie |
+ | 220(5-6) pp. 567-570 (2005) |
+ | |
+ | S. J. Clark, M. D. Segall, C. J. Pickard, |
+ | P. J. Hasnip, M. J. Probert, K. Refson, |
+ | M. C. Payne |
+ | |
+ | in all publications arising from |
+ | your use of CASTEP |
+ | |
+ +-------------------------------------------------+
+ | |
+ | http://www.castep.org |
+ | |
+ +-------------------------------------------------+
+
+
+
+ Compiled for linux_x86_64_gfortran9.0 on Thu, 13 May 2021 15:52:33 +0100
+ from code version af76f8667f84+ Castep191_branch Tue, 20 Aug 2019 10:55:42 +0100
+ Compiler: GNU Fortran 9.3.0; Optimisation: fast
+ MATHLIBS: openblas (LAPACK version 3.9.0)
+ FFT Lib : fftw3 version fftw-3.3.8-sse2-avx
+ Fundamental constants values: CODATA 2014
+
+ Run started: Wed, 10 Aug 2022 15:37:59 +0100
+ Warning - deprecated keyword SECONDD_METHOD found in input file
+ - preferred usage is PHONON_METHOD
+
+ Atomic calculation performed for H: 1s1
+
+ Converged in 41 iterations to an ae energy of -12.488 eV
+
+ ============================================================
+ | Pseudopotential Report - Date of generation 10-08-2022 |
+ ------------------------------------------------------------
+ | Element: H Ionic charge: 1.00 Level of theory: PBE |
+ | Atomic Solver: Koelling-Harmon |
+ | |
+ | Reference Electronic Structure |
+ | Orbital Occupation Energy |
+ | 1s 1.000 -0.239 |
+ | |
+ | Pseudopotential Definition |
+ | Beta l e Rc scheme norm |
+ | 1 0 -0.239 0.599 qc 0 |
+ | 2 0 0.250 0.599 qc 0 |
+ | loc 1 0.000 0.599 pn 0 |
+ | |
+ | Augmentation charge Rinner = 0.421 |
+ | No partial core correction |
+ ------------------------------------------------------------
+ | "1|0.6|13|15|17|10(qc=8)" |
+ ------------------------------------------------------------
+ | Author: Chris J. Pickard, Cambridge University |
+ ============================================================
+
+ Atomic calculation performed for Ra:
+ 1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 4f14 5s2 5p6 5d10 6s2 6p6 7s2
+
+ Converged in 82 iterations to an ae energy of -679579.073 eV
+
+ ============================================================
+ | Pseudopotential Report - Date of generation 10-08-2022 |
+ ------------------------------------------------------------
+ | Element: Ra Ionic charge: 10.00 Level of theory: PBE |
+ | Atomic Solver: Koelling-Harmon |
+ | |
+ | Reference Electronic Structure |
+ | Orbital Occupation Energy |
+ | 6s 2.000 -1.285 |
+ | 6p 6.000 -0.609 |
+ | 7s 2.000 -0.121 |
+ | |
+ | Pseudopotential Definition |
+ | Beta l e Rc scheme norm |
+ | 1 0 -1.285 1.992 qc 0 |
+ | 2 0 -0.121 1.992 qc 0 |
+ | 3 0 0.250 1.992 qc 0 |
+ | 4 1 -0.609 1.992 qc 0 |
+ | 5 1 0.250 1.992 qc 0 |
+ | loc 2 0.000 1.992 pn 0 |
+ | |
+ | Augmentation charge Rinner = 1.404 |
+ | Partial core correction Rc = 1.404 |
+ ------------------------------------------------------------
+ | "2|2.0|5|6|7|60U:70:61" |
+ ------------------------------------------------------------
+ | Author: Chris J. Pickard, Cambridge University |
+ ============================================================
+
+ Pseudo atomic calculation performed for H 1s1
+
+ Converged in 12 iterations to a total energy of -12.4598 eV
+
+ Pseudo atomic calculation performed for Ra 6s2 6p6 7s2
+
+ Converged in 23 iterations to a total energy of -1286.5764 eV
+ Calculation parallelised over 8 processes.
+ Data is distributed by k-point(8-way)
+
+ ************************************ Title ************************************
+
+
+ ***************************** General Parameters ******************************
+
+ output verbosity : normal (1)
+ write checkpoint data to : 95.check
+ type of calculation : geometry optimization
+ stress calculation : on
+ density difference calculation : off
+ electron localisation func (ELF) calculation : off
+ Hirshfeld analysis : off
+ unlimited duration calculation
+ timing information : on
+ memory usage estimate : on
+ write extra output files : on
+ write final potential to formatted file : off
+ write final density to formatted file : off
+ write structure in CELL formatted file : on
+ write BibTeX reference list : on
+ write OTFG pseudopotential files : on
+ write electrostatic potential file : on
+ write bands file : on
+ checkpoint writing : both castep_bin and check files
+
+ output length unit : A
+ output mass unit : amu
+ output time unit : ps
+ output charge unit : e
+ output spin unit : hbar/2
+ output energy unit : eV
+ output force unit : eV/A
+ output velocity unit : A/ps
+ output pressure unit : GPa
+ output inv_length unit : 1/A
+ output frequency unit : cm-1
+ output force constant unit : eV/A**2
+ output volume unit : A**3
+ output IR intensity unit : (D/A)**2/amu
+ output dipole unit : D
+ output efield unit : eV/A/e
+ output entropy unit : J/mol/K
+
+ wavefunctions paging : none
+ random number generator seed : 12
+ data distribution : optimal for this architecture
+ optimization strategy : maximize speed(+++)
+
+ *********************** Exchange-Correlation Parameters ***********************
+
+ using functional : Perdew Burke Ernzerhof
+ relativistic treatment : Koelling-Harmon
+ DFT+D: Semi-empirical dispersion correction : off
+
+ ************************* Pseudopotential Parameters **************************
+
+ pseudopotential representation : reciprocal space
+ <beta|phi> representation : reciprocal space
+ spin-orbit coupling : off
+
+ **************************** Basis Set Parameters *****************************
+
+ basis set accuracy : FINE
+ plane wave basis set cut-off : 462.5936 eV
+ size of standard grid : 1.7500
+ size of fine gmax : 19.2831 1/A
+ finite basis set correction : automatic
+ number of sample energies : 3
+ sample spacing : 5.0000 eV
+
+ **************************** Electronic Parameters ****************************
+
+ number of electrons : 28.00
+ net charge of system : 0.000
+ treating system as non-spin-polarized
+ number of bands : 18
+
+ ********************* Electronic Minimization Parameters **********************
+
+ Method: Treating system as metallic with density mixing treatment of electrons,
+ and number of SD steps : 1
+ and number of CG steps : 4
+
+ total energy / atom convergence tol. : 0.1000E-04 eV
+ eigen-energy convergence tolerance : 0.1000E-05 eV
+ max force / atom convergence tol. : ignored
+ convergence tolerance window : 3 cycles
+ max. number of SCF cycles : 30
+ number of fixed-spin iterations : 10
+ smearing scheme : Gaussian
+ smearing width : 0.2000 eV
+ Fermi energy convergence tolerance : 0.2721E-13 eV
+ periodic dipole correction : NONE
+
+ ************************** Density Mixing Parameters **************************
+
+ density-mixing scheme : Broyden
+ max. length of mixing history : 20
+ charge density mixing amplitude : 0.8000
+
+ *********************** Population Analysis Parameters ************************
+
+ Population analysis with cutoff : 3.000 A
+ Population analysis output : summary and pdos components
+
+ ********************** Geometry Optimization Parameters ***********************
+
+ optimization method : LBFGS
+ max. no. of LBFGS updates : unbounded
+ variable cell method : fixed basis quality
+ max. number of steps : 100
+ estimated bulk modulus : 500.0 GPa
+ estimated <frequency> : 1668. cm-1
+ geom line minimiser : on
+ with line minimiser tolerance : 0.4000
+ total energy convergence tolerance : 0.2000E-04 eV/atom
+ max ionic |force| tolerance : 0.1000E-04 eV/A
+ max ionic |displacement| tolerance : 0.1000E-02 A
+ max |stress component| tolerance : 0.1000 GPa
+ convergence tolerance window : 2 steps
+ backup results every : 5 steps
+ write geom trajectory file : on
+
+ *******************************************************************************
+
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9640232 -0.0000000 -0.0000000 2.119816505 0.000000000 0.000000000
+ -0.0000000 2.9640232 0.0000000 0.000000000 2.119816505 -0.000000000
+ -0.0000000 0.0000000 7.0990150 0.000000000 -0.000000000 0.885078470
+
+ Lattice parameters(A) Cell Angles
+ a = 2.964023 alpha = 90.000000
+ b = 2.964023 beta = 90.000000
+ c = 7.099015 gamma = 90.000000
+
+ Current cell volume = 62.367924 A**3
+ density = 7.376605 AMU/A**3
+ = 12.249140 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+ Total number of ions in cell = 10
+ Total number of species in cell = 2
+ Max number of any one species = 8
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x----------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318951 x
+ x H 2 0.500000 0.500000 0.818951 x
+ x H 3 -0.000000 -0.000000 0.681049 x
+ x H 4 0.500000 0.500000 0.181049 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+ No user defined ionic velocities
+
+ -------------------------------
+ Details of Species
+ -------------------------------
+
+ Mass of species in AMU
+ H 1.0079400
+ Ra 226.0000000
+
+ Electric Quadrupole Moment (Barn)
+ H 0.0028600 Isotope 2
+ Ra 1.2100000 Isotope223
+
+ Files used for pseudopotentials:
+ H 1|0.6|13|15|17|10(qc=8)
+ Ra 2|2.0|5|6|7|60U:70:61
+
+ -------------------------------
+ k-Points For BZ Sampling
+ -------------------------------
+ MP grid size for SCF calculation is 12 12 12
+ with an offset of 0.000 0.000 0.000
+ Number of kpoints used = 126
+
+ -------------------------------
+ Symmetry and Constraints
+ -------------------------------
+
+ Cell is a supercell containing 2 primitive cells
+ Maximum deviation from symmetry = 0.118222E-14 ANG
+
+ Number of symmetry operations = 32
+ Number of ionic constraints = 3
+ Point group of crystal = 15: D4h, 4/mmm, 4/m 2/m 2/m
+ Space group of crystal = 139: I4/mmm, -I 4 2
+
+ Set iprint > 1 for details on symmetry rotations/translations
+
+ Centre of mass is constrained
+ Set iprint > 1 for details of linear ionic constraints
+
+ Number of cell constraints= 4
+ Cell constraints are: 1 1 3 0 0 0
+
+ External pressure/stress (GPa)
+ 95.00000 0.00000 0.00000
+ 95.00000 0.00000
+ 95.00000
+
++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
+| Memory Disk |
+| Baseline code, static data and system overhead 290.0 MB 0.0 MB |
+| BLAS internal memory storage 0.0 MB 0.0 MB |
+| Model and support data 45.9 MB 0.0 MB |
+| Electronic energy minimisation requirements 18.1 MB 0.0 MB |
+| Force calculation requirements 2.6 MB 0.0 MB |
+| Stress calculation requirements 2.9 MB 0.0 MB |
+| ----------------------------- |
+| Approx. total storage required per process 354.0 MB 0.0 MB |
+| |
+| Requirements will fluctuate during execution and may exceed these estimates |
++-----------------------------------------------------------------------------+
+Calculating finite basis set correction with 3 cut-off energies.
+Calculating total energy with cut-off of 452.594 eV.
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -1.30615921E+003 0.00000000E+000 7.16 <-- SCF
+ Warning: There are no empty bands for at least one kpoint and spin; this may
+ slow the convergence and/or lead to an inaccurate groundstate.
+ If this warning persists, you should consider increasing nextra_bands
+ and/or reducing smearing_width in the param file.
+ Recommend using nextra_bands of 6 to 14.
+ 1 -2.61405935E+003 3.46174568E+000 1.30790014E+002 8.04 <-- SCF
+ 2 -2.68989198E+003 9.77834222E-002 7.58326338E+000 8.64 <-- SCF
+ 3 -2.69168425E+003 -5.37088008E-002 1.79226658E-001 9.14 <-- SCF
+ 4 -2.69015884E+003 5.67368888E-001 -1.52540722E-001 9.81 <-- SCF
+ 5 -2.69015619E+003 6.31965236E-001 -2.64892263E-004 10.84 <-- SCF
+ 6 -2.69015705E+003 6.31950410E-001 8.57218455E-005 11.64 <-- SCF
+ 7 -2.69015708E+003 6.33245963E-001 2.77078350E-006 12.17 <-- SCF
+ 8 -2.69015708E+003 6.33189039E-001 7.62543774E-008 12.63 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2690.122546861 eV
+Final free energy (E-TS) = -2690.157080108 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2690.139813485 eV
+
+Calculating total energy with cut-off of 457.594 eV.
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.69012255E+003 0.00000000E+000 12.85 <-- SCF
+ 1 -2.69017015E+003 6.31589233E-001 4.76070630E-003 13.36 <-- SCF
+ 2 -2.69017015E+003 6.31589066E-001 1.75661622E-007 13.75 <-- SCF
+ 3 -2.69017016E+003 6.31993058E-001 1.03229575E-006 14.11 <-- SCF
+ 4 -2.69017017E+003 6.32043004E-001 9.19262036E-008 14.48 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2690.135640051 eV
+Final free energy (E-TS) = -2690.170165875 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2690.152902963 eV
+
+Calculating total energy with cut-off of 462.594 eV.
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.69013564E+003 0.00000000E+000 14.70 <-- SCF
+ 1 -2.69018243E+003 6.30843800E-001 4.67893681E-003 15.21 <-- SCF
+ 2 -2.69018243E+003 6.30843633E-001 1.75883548E-007 15.57 <-- SCF
+ 3 -2.69018244E+003 6.31210035E-001 9.73720891E-007 15.93 <-- SCF
+ 4 -2.69018244E+003 6.31258443E-001 9.23395441E-008 16.31 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2690.147924655 eV
+Final free energy (E-TS) = -2690.182441105 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2690.165182880 eV
+
+ For future reference: finite basis dEtot/dlog(Ecut) = -1.158894eV
+ Total energy corrected for finite basis set = -2690.182502 eV
+
++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
+| Memory Disk |
+| Model and support data 56.0 MB 0.0 MB |
+| Electronic energy minimisation requirements 18.1 MB 0.0 MB |
+| Geometry minimisation requirements 25.2 MB 0.0 MB |
+| ----------------------------- |
+| Approx. total storage required per process 99.3 MB 0.0 MB |
+| |
+| Requirements will fluctuate during execution and may exceed these estimates |
++-----------------------------------------------------------------------------+
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 0.00000 0.00000 -0.00001 *
+ * H 2 0.00000 -0.00000 -0.00001 *
+ * H 3 -0.00000 0.00000 0.00001 *
+ * H 4 -0.00000 0.00000 0.00001 *
+ * H 5 -0.00000 -0.00000 -0.00000 *
+ * H 6 -0.00000 -0.00000 0.00000 *
+ * H 7 0.00000 0.00000 -0.00000 *
+ * H 8 0.00000 0.00000 0.00000 *
+ * Ra 1 -0.00000 0.00000 -0.00000 *
+ * Ra 2 0.00000 0.00000 -0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -90.011421 0.000000 -0.000000 *
+ * y 0.000000 -90.011421 0.000000 *
+ * z -0.000000 0.000000 -90.011247 *
+ * *
+ * Pressure: 90.0114 *
+ * *
+ *************************************************
+ LBFGS: finished iteration 0 with enthalpy= -2.65320186E+003 eV
+
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | Parameter | value | tolerance | units | OK? | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | dE/ion | 0.000000E+000 | 2.000000E-005 | eV | No | <-- LBFGS
+ | |F|max | 8.807921E-006 | 1.000000E-005 | eV/A | Yes | <-- LBFGS
+ | |dR|max | 0.000000E+000 | 1.000000E-003 | A | No | <-- LBFGS
+ | Smax | 4.988753E+000 | 1.000000E-001 | GPa | No | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+
+
+================================================================================
+ Starting LBFGS iteration 1 ...
+================================================================================
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.123607 | -2653.201855 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: starting iteration 1 with trial guess (lambda= 1.000000)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9541657 -0.0000000 -0.0000000 2.126889944 0.000000000 0.000000000
+ -0.0000000 2.9541657 0.0000000 0.000000000 2.126889944 -0.000000000
+ -0.0000000 0.0000000 7.0754048 0.000000000 -0.000000000 0.888031918
+
+ Lattice parameters(A) Cell Angles
+ a = 2.954166 alpha = 90.000000
+ b = 2.954166 beta = 90.000000
+ c = 7.075405 gamma = 90.000000
+
+ Current cell volume = 61.747730 A**3
+ density = 7.450695 amu/A**3
+ = 12.372170 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318951 x
+ x H 2 0.500000 0.500000 0.818951 x
+ x H 3 -0.000000 -0.000000 0.681049 x
+ x H 4 0.500000 0.500000 0.181049 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68977778E+003 0.00000000E+000 17.33 <-- SCF
+ 1 -2.68983397E+003 6.50450768E-001 5.61953397E-003 18.12 <-- SCF
+ 2 -2.68983420E+003 6.50445895E-001 2.22139113E-005 18.88 <-- SCF
+ 3 -2.68982795E+003 6.64614576E-001 -6.25115688E-004 19.45 <-- SCF
+ 4 -2.68982784E+003 6.64300672E-001 -1.06985901E-005 20.06 <-- SCF
+ 5 -2.68982784E+003 6.63918669E-001 2.14673013E-007 20.47 <-- SCF
+ 6 -2.68982784E+003 6.63828797E-001 8.64643397E-008 20.87 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.792739794 eV
+Final free energy (E-TS) = -2689.827841473 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.810290634 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 -0.00000 -0.00000 0.00125 *
+ * H 2 -0.00000 0.00000 0.00125 *
+ * H 3 0.00000 0.00000 -0.00125 *
+ * H 4 0.00000 -0.00000 -0.00125 *
+ * H 5 -0.00000 -0.00000 -0.00000 *
+ * H 6 0.00000 -0.00000 0.00000 *
+ * H 7 0.00000 0.00000 -0.00000 *
+ * H 8 0.00000 0.00000 -0.00000 *
+ * Ra 1 -0.00000 -0.00000 -0.00000 *
+ * Ra 2 -0.00000 -0.00000 -0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -93.305358 0.000000 -0.000000 *
+ * y 0.000000 -93.305358 -0.000000 *
+ * z -0.000000 -0.000000 -93.879527 *
+ * *
+ * Pressure: 93.4967 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.123607 | -2653.201855 | <-- min LBFGS
+ | trial step | 1.000000 | 0.037000 | -2653.214824 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: improving iteration 1 with line minimization (lambda= 1.427212)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9499544 -0.0000000 -0.0000000 2.129926216 0.000000000 0.000000000
+ -0.0000000 2.9499544 0.0000000 0.000000000 2.129926216 -0.000000000
+ -0.0000000 0.0000000 7.0653183 0.000000000 -0.000000000 0.889299686
+
+ Lattice parameters(A) Cell Angles
+ a = 2.949954 alpha = 90.000000
+ b = 2.949954 beta = 90.000000
+ c = 7.065318 gamma = 90.000000
+
+ Current cell volume = 61.484033 A**3
+ density = 7.482650 amu/A**3
+ = 12.425233 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318951 x
+ x H 2 0.500000 0.500000 0.818951 x
+ x H 3 -0.000000 -0.000000 0.681049 x
+ x H 4 0.500000 0.500000 0.181049 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68963470E+003 0.00000000E+000 21.83 <-- SCF
+ 1 -2.68967377E+003 6.72167130E-001 3.90730132E-003 22.43 <-- SCF
+ 2 -2.68967381E+003 6.72166360E-001 3.83862328E-006 23.26 <-- SCF
+ 3 -2.68967267E+003 6.78202312E-001 -1.13755371E-004 23.84 <-- SCF
+ 4 -2.68967265E+003 6.78113653E-001 -2.35360822E-006 24.60 <-- SCF
+ 5 -2.68967265E+003 6.77935370E-001 1.84973055E-007 25.31 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.637293811 eV
+Final free energy (E-TS) = -2689.672649027 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.654971419 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 -0.00000 -0.00000 0.00189 *
+ * H 2 0.00000 -0.00000 0.00189 *
+ * H 3 0.00000 0.00000 -0.00189 *
+ * H 4 0.00000 0.00000 -0.00189 *
+ * H 5 0.00000 0.00000 0.00000 *
+ * H 6 0.00000 0.00000 -0.00000 *
+ * H 7 -0.00000 -0.00000 -0.00000 *
+ * H 8 -0.00000 -0.00000 0.00000 *
+ * Ra 1 -0.00000 0.00000 -0.00000 *
+ * Ra 2 -0.00000 0.00000 -0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -94.737913 0.000000 -0.000000 *
+ * y 0.000000 -94.737913 0.000000 *
+ * z -0.000000 0.000000 -95.561163 *
+ * *
+ * Pressure: 95.0123 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.123607 | -2653.201855 | <-- min LBFGS
+ | trial step | 1.000000 | 0.037000 | -2653.214824 | <-- min LBFGS
+ | line step | 1.427212 | -0.000303 | -2653.216072 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+ LBFGS: finished iteration 1 with enthalpy= -2.65321607E+003 eV
+
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | Parameter | value | tolerance | units | OK? | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | dE/ion | 1.421715E-003 | 2.000000E-005 | eV | No | <-- LBFGS
+ | |F|max | 1.892277E-003 | 1.000000E-005 | eV/A | No | <-- LBFGS
+ | |dR|max | 2.658517E-008 | 1.000000E-003 | A | Yes | <-- LBFGS
+ | Smax | 5.611633E-001 | 1.000000E-001 | GPa | No | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+
+
+================================================================================
+ Starting LBFGS iteration 2 ...
+================================================================================
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.009513 | -2653.216072 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: starting iteration 2 with trial guess (lambda= 1.000000)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9493947 -0.0000000 -0.0000000 2.130330407 0.000000000 0.000000000
+ -0.0000000 2.9493947 0.0000000 0.000000000 2.130330407 -0.000000000
+ -0.0000000 0.0000000 7.0678276 0.000000000 -0.000000000 0.888983953
+
+ Lattice parameters(A) Cell Angles
+ a = 2.949395 alpha = 90.000000
+ b = 2.949395 beta = 90.000000
+ c = 7.067828 gamma = 90.000000
+
+ Current cell volume = 61.482533 A**3
+ density = 7.482833 amu/A**3
+ = 12.425536 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318951 x
+ x H 2 0.500000 0.500000 0.818951 x
+ x H 3 -0.000000 -0.000000 0.681049 x
+ x H 4 0.500000 0.500000 0.181049 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68963626E+003 0.00000000E+000 26.07 <-- SCF
+ 1 -2.68967199E+003 6.83168531E-001 3.57244446E-003 26.71 <-- SCF
+ 2 -2.68967199E+003 6.83168499E-001 8.46120995E-008 27.14 <-- SCF
+ 3 -2.68967195E+003 6.81338120E-001 -4.20267884E-006 27.52 <-- SCF
+ 4 -2.68967195E+003 6.81366293E-001 5.50526674E-008 27.90 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.636608328 eV
+Final free energy (E-TS) = -2689.671946007 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.654277167 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 0.00000 0.00000 -0.00264 *
+ * H 2 -0.00000 -0.00000 -0.00264 *
+ * H 3 -0.00000 -0.00000 0.00264 *
+ * H 4 0.00000 -0.00000 0.00264 *
+ * H 5 -0.00000 -0.00000 -0.00000 *
+ * H 6 -0.00000 -0.00000 -0.00000 *
+ * H 7 0.00000 0.00000 -0.00000 *
+ * H 8 0.00000 0.00000 0.00000 *
+ * Ra 1 0.00000 -0.00000 -0.00000 *
+ * Ra 2 0.00000 -0.00000 -0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -94.851251 0.000000 0.000000 *
+ * y 0.000000 -94.851251 0.000000 *
+ * z 0.000000 0.000000 -95.350939 *
+ * *
+ * Pressure: 95.0178 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.009513 | -2653.216072 | <-- min LBFGS
+ | trial step | 1.000000 | 0.005760 | -2653.216191 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: improving iteration 2 with line minimization (lambda= 2.534715)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9485358 -0.0000000 -0.0000000 2.130951024 0.000000000 0.000000000
+ -0.0000000 2.9485358 0.0000000 0.000000000 2.130951024 -0.000000000
+ -0.0000000 0.0000000 7.0716787 0.000000000 -0.000000000 0.888499829
+
+ Lattice parameters(A) Cell Angles
+ a = 2.948536 alpha = 90.000000
+ b = 2.948536 beta = 90.000000
+ c = 7.071679 gamma = 90.000000
+
+ Current cell volume = 61.480207 A**3
+ density = 7.483116 amu/A**3
+ = 12.426006 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318952 x
+ x H 2 0.500000 0.500000 0.818952 x
+ x H 3 -0.000000 -0.000000 0.681048 x
+ x H 4 0.500000 0.500000 0.181048 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68963481E+003 0.00000000E+000 28.61 <-- SCF
+ 1 -2.68967075E+003 6.89388246E-001 3.59414440E-003 29.12 <-- SCF
+ 2 -2.68967075E+003 6.89388185E-001 9.52199344E-008 29.51 <-- SCF
+ 3 -2.68967065E+003 6.86740650E-001 -9.72204180E-006 29.96 <-- SCF
+ 4 -2.68967065E+003 6.86845208E-001 4.82597923E-011 30.36 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.635344489 eV
+Final free energy (E-TS) = -2689.670652110 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.652998300 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 0.00000 -0.00000 -0.00964 *
+ * H 2 0.00000 -0.00000 -0.00964 *
+ * H 3 -0.00000 0.00000 0.00964 *
+ * H 4 0.00000 0.00000 0.00964 *
+ * H 5 0.00000 0.00000 -0.00000 *
+ * H 6 0.00000 0.00000 -0.00000 *
+ * H 7 -0.00000 -0.00000 0.00000 *
+ * H 8 -0.00000 -0.00000 -0.00000 *
+ * Ra 1 -0.00000 0.00000 0.00000 *
+ * Ra 2 -0.00000 0.00000 0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -94.992185 0.000000 -0.000000 *
+ * y 0.000000 -94.992185 -0.000000 *
+ * z -0.000000 -0.000000 -95.012541 *
+ * *
+ * Pressure: 94.9990 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.009513 | -2653.216072 | <-- min LBFGS
+ | trial step | 1.000000 | 0.005760 | -2653.216191 | <-- min LBFGS
+ | line step | 2.534715 | 0.000223 | -2653.216263 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+ LBFGS: finished iteration 2 with enthalpy= -2.65321626E+003 eV
+
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | Parameter | value | tolerance | units | OK? | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | dE/ion | 1.903378E-005 | 2.000000E-005 | eV | Yes | <-- LBFGS
+ | |F|max | 9.643572E-003 | 1.000000E-005 | eV/A | No | <-- LBFGS
+ | |dR|max | 1.007960E-005 | 1.000000E-003 | A | Yes | <-- LBFGS
+ | Smax | 1.254083E-002 | 1.000000E-001 | GPa | Yes | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+
+
+================================================================================
+ Starting LBFGS iteration 3 ...
+================================================================================
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.001159 | -2653.216263 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: starting iteration 3 with trial guess (lambda= 1.000000)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9484930 -0.0000000 -0.0000000 2.130981950 0.000000000 0.000000000
+ -0.0000000 2.9484930 0.0000000 0.000000000 2.130981950 -0.000000000
+ -0.0000000 0.0000000 7.0718447 0.000000000 -0.000000000 0.888478971
+
+ Lattice parameters(A) Cell Angles
+ a = 2.948493 alpha = 90.000000
+ b = 2.948493 beta = 90.000000
+ c = 7.071845 gamma = 90.000000
+
+ Current cell volume = 61.479866 A**3
+ density = 7.483158 amu/A**3
+ = 12.426075 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318949 x
+ x H 2 0.500000 0.500000 0.818949 x
+ x H 3 -0.000000 -0.000000 0.681051 x
+ x H 4 0.500000 0.500000 0.181051 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68963513E+003 0.00000000E+000 31.10 <-- SCF
+ 1 -2.68967045E+003 6.87257552E-001 3.53183694E-003 31.42 <-- SCF
+ 2 -2.68967045E+003 6.87257549E-001 3.12093911E-008 31.89 <-- SCF
+ 3 -2.68967045E+003 6.87204692E-001 1.69129304E-008 32.38 <-- SCF
+ 4 -2.68967045E+003 6.87199995E-001 1.98472649E-008 32.95 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.635143282 eV
+Final free energy (E-TS) = -2689.670448679 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.652795980 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 -0.00000 0.00000 -0.01003 *
+ * H 2 -0.00000 0.00000 -0.01003 *
+ * H 3 0.00000 -0.00000 0.01003 *
+ * H 4 0.00000 -0.00000 0.01003 *
+ * H 5 -0.00000 -0.00000 -0.00000 *
+ * H 6 -0.00000 -0.00000 0.00000 *
+ * H 7 0.00000 0.00000 0.00000 *
+ * H 8 0.00000 0.00000 -0.00000 *
+ * Ra 1 0.00000 0.00000 -0.00000 *
+ * Ra 2 0.00000 0.00000 -0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -94.999857 0.000000 0.000000 *
+ * y 0.000000 -94.999857 -0.000000 *
+ * z 0.000000 -0.000000 -94.997596 *
+ * *
+ * Pressure: 94.9991 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.001159 | -2653.216263 | <-- min LBFGS
+ | trial step | 1.000000 | 0.000941 | -2653.216262 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: improving iteration 3 with line minimization (lambda= 5.305398)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9483087 -0.0000000 -0.0000000 2.131115109 0.000000000 0.000000000
+ -0.0000000 2.9483087 0.0000000 -0.000000000 2.131115109 -0.000000000
+ -0.0000000 0.0000000 7.0725595 0.000000000 -0.000000000 0.888389180
+
+ Lattice parameters(A) Cell Angles
+ a = 2.948309 alpha = 90.000000
+ b = 2.948309 beta = 90.000000
+ c = 7.072559 gamma = 90.000000
+
+ Current cell volume = 61.478396 A**3
+ density = 7.483336 amu/A**3
+ = 12.426372 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318937 x
+ x H 2 0.500000 0.500000 0.818937 x
+ x H 3 -0.000000 -0.000000 0.681063 x
+ x H 4 0.500000 0.500000 0.181063 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68963419E+003 0.00000000E+000 33.77 <-- SCF
+ 1 -2.68966956E+003 6.88761762E-001 3.53726437E-003 34.21 <-- SCF
+ 2 -2.68966956E+003 6.88761744E-001 5.43877031E-008 34.61 <-- SCF
+ 3 -2.68966956E+003 6.88426298E-001 -2.22612793E-007 35.11 <-- SCF
+ 4 -2.68966956E+003 6.88420700E-001 1.68636265E-008 35.48 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.634262217 eV
+Final free energy (E-TS) = -2689.669560137 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.651911177 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 -0.00000 -0.00000 -0.01063 *
+ * H 2 0.00000 -0.00000 -0.01063 *
+ * H 3 0.00000 0.00000 0.01063 *
+ * H 4 -0.00000 -0.00000 0.01063 *
+ * H 5 0.00000 -0.00000 0.00000 *
+ * H 6 0.00000 0.00000 -0.00000 *
+ * H 7 -0.00000 -0.00000 -0.00000 *
+ * H 8 -0.00000 -0.00000 0.00000 *
+ * Ra 1 -0.00000 0.00000 -0.00000 *
+ * Ra 2 -0.00000 0.00000 -0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -95.021431 0.000000 0.000000 *
+ * y 0.000000 -95.021431 0.000000 *
+ * z 0.000000 0.000000 -94.961516 *
+ * *
+ * Pressure: 95.0015 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.001159 | -2653.216263 | <-- min LBFGS
+ | trial step | 1.000000 | 0.000941 | -2653.216262 | <-- min LBFGS
+ | line step | 5.305398 | 0.000341 | -2653.216261 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: improving iteration 3 with quad minimization (lambda= 7.748412)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9482042 -0.0000000 -0.0000000 2.131190675 0.000000000 0.000000000
+ -0.0000000 2.9482042 0.0000000 -0.000000000 2.131190675 -0.000000000
+ -0.0000000 0.0000000 7.0729650 0.000000000 -0.000000000 0.888338239
+
+ Lattice parameters(A) Cell Angles
+ a = 2.948204 alpha = 90.000000
+ b = 2.948204 beta = 90.000000
+ c = 7.072965 gamma = 90.000000
+
+ Current cell volume = 61.477562 A**3
+ density = 7.483438 amu/A**3
+ = 12.426541 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318930 x
+ x H 2 0.500000 0.500000 0.818930 x
+ x H 3 -0.000000 -0.000000 0.681070 x
+ x H 4 0.500000 0.500000 0.181070 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68963373E+003 0.00000000E+000 36.15 <-- SCF
+ 1 -2.68966905E+003 6.89297613E-001 3.53184073E-003 36.48 <-- SCF
+ 2 -2.68966905E+003 6.89297607E-001 2.58200716E-008 36.88 <-- SCF
+ 3 -2.68966905E+003 6.89124689E-001 -4.89665198E-008 37.22 <-- SCF
+ 4 -2.68966905E+003 6.89118279E-001 1.06903174E-008 37.59 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.633758579 eV
+Final free energy (E-TS) = -2689.669050894 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.651404737 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 -0.00000 -0.00000 -0.01093 *
+ * H 2 -0.00000 -0.00000 -0.01093 *
+ * H 3 -0.00000 0.00000 0.01093 *
+ * H 4 0.00000 0.00000 0.01093 *
+ * H 5 0.00000 0.00000 0.00000 *
+ * H 6 0.00000 0.00000 0.00000 *
+ * H 7 -0.00000 -0.00000 0.00000 *
+ * H 8 -0.00000 -0.00000 0.00000 *
+ * Ra 1 0.00000 0.00000 0.00000 *
+ * Ra 2 0.00000 0.00000 0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -95.041542 0.000000 0.000000 *
+ * y 0.000000 -95.041542 0.000000 *
+ * z 0.000000 0.000000 -94.925241 *
+ * *
+ * Pressure: 95.0028 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.001159 | -2653.216263 | <-- min LBFGS
+ | trial step | 1.000000 | 0.000941 | -2653.216262 | <-- min LBFGS
+ | line step | 5.305398 | 0.000341 | -2653.216261 | <-- min LBFGS
+ | quad step | 7.748412 | -0.000271 | -2653.216266 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+ LBFGS: finished iteration 3 with enthalpy= -2.65321627E+003 eV
+
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | Parameter | value | tolerance | units | OK? | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | dE/ion | 3.775437E-007 | 2.000000E-005 | eV | Yes | <-- LBFGS
+ | |F|max | 1.093471E-002 | 1.000000E-005 | eV/A | No | <-- LBFGS
+ | |dR|max | 1.600095E-004 | 1.000000E-003 | A | Yes | <-- LBFGS
+ | Smax | 7.475896E-002 | 1.000000E-001 | GPa | Yes | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+
+
+================================================================================
+ Starting LBFGS iteration 4 ...
+================================================================================
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.004448 | -2653.216266 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: starting iteration 4 with trial guess (lambda= 1.000000)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9482434 -0.0000000 -0.0000000 2.131162323 0.000000000 0.000000000
+ -0.0000000 2.9482434 0.0000000 -0.000000000 2.131162323 -0.000000000
+ -0.0000000 0.0000000 7.0727812 0.000000000 -0.000000000 0.888361333
+
+ Lattice parameters(A) Cell Angles
+ a = 2.948243 alpha = 90.000000
+ b = 2.948243 beta = 90.000000
+ c = 7.072781 gamma = 90.000000
+
+ Current cell volume = 61.477599 A**3
+ density = 7.483433 amu/A**3
+ = 12.426533 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318918 x
+ x H 2 0.500000 0.500000 0.818918 x
+ x H 3 -0.000000 -0.000000 0.681082 x
+ x H 4 0.500000 0.500000 0.181082 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68963377E+003 0.00000000E+000 38.22 <-- SCF
+ 1 -2.68966908E+003 6.88702844E-001 3.53170942E-003 38.55 <-- SCF
+ 2 -2.68966908E+003 6.88702836E-001 1.83379863E-008 38.93 <-- SCF
+ 3 -2.68966908E+003 6.88962446E-001 -6.93156015E-008 39.31 <-- SCF
+ 4 -2.68966908E+003 6.88973068E-001 7.19504005E-009 39.70 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.633794455 eV
+Final free energy (E-TS) = -2689.669083194 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.651438824 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 -0.00000 0.00000 -0.00979 *
+ * H 2 -0.00000 0.00000 -0.00979 *
+ * H 3 0.00000 -0.00000 0.00979 *
+ * H 4 0.00000 -0.00000 0.00979 *
+ * H 5 0.00000 0.00000 -0.00000 *
+ * H 6 0.00000 0.00000 0.00000 *
+ * H 7 -0.00000 -0.00000 -0.00000 *
+ * H 8 -0.00000 -0.00000 0.00000 *
+ * Ra 1 0.00000 -0.00000 -0.00000 *
+ * Ra 2 0.00000 -0.00000 -0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -95.027670 0.000000 0.000000 *
+ * y 0.000000 -95.027670 0.000000 *
+ * z 0.000000 0.000000 -94.955537 *
+ * *
+ * Pressure: 95.0036 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.004448 | -2653.216266 | <-- min LBFGS
+ | trial step | 1.000000 | 0.003685 | -2653.216267 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: improving iteration 4 with line minimization (lambda= 5.829039)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9484328 -0.0000000 -0.0000000 2.131025419 0.000000000 0.000000000
+ -0.0000000 2.9484328 0.0000000 -0.000000000 2.131025419 -0.000000000
+ -0.0000000 0.0000000 7.0718932 0.000000000 -0.000000000 0.888472875
+
+ Lattice parameters(A) Cell Angles
+ a = 2.948433 alpha = 90.000000
+ b = 2.948433 beta = 90.000000
+ c = 7.071893 gamma = 90.000000
+
+ Current cell volume = 61.477779 A**3
+ density = 7.483411 amu/A**3
+ = 12.426497 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318861 x
+ x H 2 0.500000 0.500000 0.818861 x
+ x H 3 -0.000000 -0.000000 0.681139 x
+ x H 4 0.500000 0.500000 0.181139 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68963381E+003 0.00000000E+000 40.53 <-- SCF
+ 1 -2.68966926E+003 6.86862142E-001 3.54520916E-003 41.34 <-- SCF
+ 2 -2.68966926E+003 6.86862125E-001 2.64154304E-008 41.85 <-- SCF
+ 3 -2.68966924E+003 6.88201909E-001 -2.00771784E-006 42.21 <-- SCF
+ 4 -2.68966924E+003 6.88194734E-001 1.01303800E-008 42.64 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.633972892 eV
+Final free energy (E-TS) = -2689.669242284 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.651607588 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 -0.00000 0.00000 -0.00449 *
+ * H 2 -0.00000 0.00000 -0.00449 *
+ * H 3 0.00000 -0.00000 0.00449 *
+ * H 4 0.00000 -0.00000 0.00449 *
+ * H 5 0.00000 0.00000 -0.00000 *
+ * H 6 -0.00000 -0.00000 -0.00000 *
+ * H 7 -0.00000 -0.00000 -0.00000 *
+ * H 8 -0.00000 0.00000 0.00000 *
+ * Ra 1 -0.00000 -0.00000 -0.00000 *
+ * Ra 2 -0.00000 -0.00000 -0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -94.979348 0.000000 -0.000000 *
+ * y 0.000000 -94.979348 0.000000 *
+ * z -0.000000 0.000000 -95.068816 *
+ * *
+ * Pressure: 95.0092 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.004448 | -2653.216266 | <-- min LBFGS
+ | trial step | 1.000000 | 0.003685 | -2653.216267 | <-- min LBFGS
+ | line step | 5.829039 | 0.000550 | -2653.216290 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+ LBFGS: finished iteration 4 with enthalpy= -2.65321629E+003 eV
+
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | Parameter | value | tolerance | units | OK? | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | dE/ion | 2.369839E-006 | 2.000000E-005 | eV | Yes | <-- LBFGS
+ | |F|max | 4.492156E-003 | 1.000000E-005 | eV/A | No | <-- LBFGS
+ | |dR|max | 4.834776E-004 | 1.000000E-003 | A | Yes | <-- LBFGS
+ | Smax | 6.881605E-002 | 1.000000E-001 | GPa | Yes | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+
+
+================================================================================
+ Starting LBFGS iteration 5 ...
+================================================================================
+
+Writing analysis data to 95.castep_bin
+
+Writing model to 95.check
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.002343 | -2653.216290 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: starting iteration 5 with trial guess (lambda= 1.000000)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9482198 -0.0000000 -0.0000000 2.131179399 0.000000000 0.000000000
+ -0.0000000 2.9482198 0.0000000 -0.000000000 2.131179399 -0.000000000
+ -0.0000000 0.0000000 7.0728236 0.000000000 -0.000000000 0.888355998
+
+ Lattice parameters(A) Cell Angles
+ a = 2.948220 alpha = 90.000000
+ b = 2.948220 beta = 90.000000
+ c = 7.072824 gamma = 90.000000
+
+ Current cell volume = 61.476983 A**3
+ density = 7.483508 amu/A**3
+ = 12.426658 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318784 x
+ x H 2 0.500000 0.500000 0.818784 x
+ x H 3 -0.000000 -0.000000 0.681216 x
+ x H 4 0.500000 0.500000 0.181216 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68963335E+003 0.00000000E+000 43.96 <-- SCF
+ 1 -2.68966873E+003 6.89711220E-001 3.53807608E-003 44.45 <-- SCF
+ 2 -2.68966873E+003 6.89711213E-001 3.44253958E-008 44.88 <-- SCF
+ 3 -2.68966873E+003 6.90059300E-001 -2.39532491E-007 45.43 <-- SCF
+ 4 -2.68966873E+003 6.90049949E-001 -1.43719827E-009 45.89 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.633494016 eV
+Final free energy (E-TS) = -2689.668726403 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.651110209 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 0.00000 -0.00000 -0.00137 *
+ * H 2 -0.00000 -0.00000 -0.00137 *
+ * H 3 0.00000 -0.00000 0.00137 *
+ * H 4 0.00000 -0.00000 0.00137 *
+ * H 5 -0.00000 -0.00000 0.00000 *
+ * H 6 -0.00000 0.00000 0.00000 *
+ * H 7 -0.00000 0.00000 -0.00000 *
+ * H 8 0.00000 -0.00000 -0.00000 *
+ * Ra 1 0.00000 0.00000 0.00000 *
+ * Ra 2 0.00000 0.00000 0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -94.995632 0.000000 0.000000 *
+ * y 0.000000 -94.995632 0.000000 *
+ * z 0.000000 0.000000 -95.028233 *
+ * *
+ * Pressure: 95.0065 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.002343 | -2653.216290 | <-- min LBFGS
+ | trial step | 1.000000 | 0.000756 | -2653.216288 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: improving iteration 5 with line minimization (lambda= 1.476057)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9481184 -0.0000000 -0.0000000 2.131252711 0.000000000 0.000000000
+ -0.0000000 2.9481184 0.0000000 0.000000000 2.131252711 -0.000000000
+ -0.0000000 0.0000000 7.0732666 0.000000000 -0.000000000 0.888300368
+
+ Lattice parameters(A) Cell Angles
+ a = 2.948118 alpha = 90.000000
+ b = 2.948118 beta = 90.000000
+ c = 7.073267 gamma = 90.000000
+
+ Current cell volume = 61.476604 A**3
+ density = 7.483555 amu/A**3
+ = 12.426735 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318747 x
+ x H 2 0.500000 0.500000 0.818747 x
+ x H 3 -0.000000 -0.000000 0.681253 x
+ x H 4 0.500000 0.500000 0.181253 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68963325E+003 0.00000000E+000 46.59 <-- SCF
+ 1 -2.68966855E+003 6.90790242E-001 3.53009768E-003 47.06 <-- SCF
+ 2 -2.68966855E+003 6.90790235E-001 2.07967222E-008 47.41 <-- SCF
+ 3 -2.68966855E+003 6.90950760E-001 -5.10704998E-008 47.76 <-- SCF
+ 4 -2.68966855E+003 6.90943647E-001 2.10092509E-009 48.21 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.633335038 eV
+Final free energy (E-TS) = -2689.668548477 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.650941758 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 0.00000 0.00000 0.00019 *
+ * H 2 0.00000 -0.00000 0.00019 *
+ * H 3 -0.00000 -0.00000 -0.00019 *
+ * H 4 -0.00000 -0.00000 -0.00019 *
+ * H 5 -0.00000 -0.00000 0.00000 *
+ * H 6 -0.00000 -0.00000 -0.00000 *
+ * H 7 0.00000 0.00000 -0.00000 *
+ * H 8 0.00000 0.00000 -0.00000 *
+ * Ra 1 0.00000 0.00000 0.00000 *
+ * Ra 2 0.00000 0.00000 0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -95.000945 0.000000 -0.000000 *
+ * y 0.000000 -95.000945 -0.000000 *
+ * z -0.000000 -0.000000 -95.014403 *
+ * *
+ * Pressure: 95.0054 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.002343 | -2653.216290 | <-- min LBFGS
+ | trial step | 1.000000 | 0.000756 | -2653.216288 | <-- min LBFGS
+ | line step | 1.476057 | 0.000043 | -2653.216294 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+ LBFGS: finished iteration 5 with enthalpy= -2.65321629E+003 eV
+
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | Parameter | value | tolerance | units | OK? | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | dE/ion | 4.189118E-007 | 2.000000E-005 | eV | Yes | <-- LBFGS
+ | |F|max | 1.852323E-004 | 1.000000E-005 | eV/A | No | <-- LBFGS
+ | |dR|max | 8.105838E-004 | 1.000000E-003 | A | Yes | <-- LBFGS
+ | Smax | 1.440264E-002 | 1.000000E-001 | GPa | Yes | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+
+
+================================================================================
+ Starting LBFGS iteration 6 ...
+================================================================================
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.000199 | -2653.216294 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: starting iteration 6 with trial guess (lambda= 1.000000)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9481118 -0.0000000 -0.0000000 2.131257485 0.000000000 0.000000000
+ -0.0000000 2.9481118 0.0000000 0.000000000 2.131257485 -0.000000000
+ -0.0000000 0.0000000 7.0733926 0.000000000 -0.000000000 0.888284538
+
+ Lattice parameters(A) Cell Angles
+ a = 2.948112 alpha = 90.000000
+ b = 2.948112 beta = 90.000000
+ c = 7.073393 gamma = 90.000000
+
+ Current cell volume = 61.477424 A**3
+ density = 7.483455 amu/A**3
+ = 12.426569 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318747 x
+ x H 2 0.500000 0.500000 0.818747 x
+ x H 3 -0.000000 -0.000000 0.681253 x
+ x H 4 0.500000 0.500000 0.181253 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68963381E+003 0.00000000E+000 49.04 <-- SCF
+ 1 -2.68966904E+003 6.91113150E-001 3.52309540E-003 49.38 <-- SCF
+ 2 -2.68966904E+003 6.91113149E-001 4.82095216E-009 49.96 <-- SCF
+ 3 -2.68966904E+003 6.91024303E-001 -4.85679898E-009 50.38 <-- SCF
+ 4 -2.68966904E+003 6.91018091E-001 2.52617584E-009 50.79 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.633829093 eV
+Final free energy (E-TS) = -2689.669041115 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.651435104 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 -0.00000 0.00000 0.00003 *
+ * H 2 0.00000 0.00000 0.00003 *
+ * H 3 0.00000 -0.00000 -0.00003 *
+ * H 4 -0.00000 0.00000 -0.00003 *
+ * H 5 -0.00000 -0.00000 -0.00000 *
+ * H 6 -0.00000 -0.00000 0.00000 *
+ * H 7 0.00000 0.00000 -0.00000 *
+ * H 8 0.00000 0.00000 0.00000 *
+ * Ra 1 0.00000 0.00000 -0.00000 *
+ * Ra 2 0.00000 0.00000 -0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -94.999239 0.000000 -0.000000 *
+ * y 0.000000 -94.999239 -0.000000 *
+ * z -0.000000 -0.000000 -95.000938 *
+ * *
+ * Pressure: 94.9998 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.000199 | -2653.216294 | <-- min LBFGS
+ | trial step | 1.000000 | 0.000016 | -2653.216298 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+ LBFGS: finished iteration 6 with enthalpy= -2.65321630E+003 eV
+
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | Parameter | value | tolerance | units | OK? | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | dE/ion | 3.729585E-007 | 2.000000E-005 | eV | Yes | <-- LBFGS
+ | |F|max | 2.728366E-005 | 1.000000E-005 | eV/A | No | <-- LBFGS
+ | |dR|max | 7.620562E-007 | 1.000000E-003 | A | Yes | <-- LBFGS
+ | Smax | 9.384272E-004 | 1.000000E-001 | GPa | Yes | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+
+
+================================================================================
+ Starting LBFGS iteration 7 ...
+================================================================================
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.000021 | -2653.216298 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: starting iteration 7 with trial guess (lambda= 1.000000)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9481080 -0.0000000 -0.0000000 2.131260254 0.000000000 0.000000000
+ -0.0000000 2.9481080 0.0000000 0.000000000 2.131260254 -0.000000000
+ -0.0000000 0.0000000 7.0734053 0.000000000 -0.000000000 0.888282951
+
+ Lattice parameters(A) Cell Angles
+ a = 2.948108 alpha = 90.000000
+ b = 2.948108 beta = 90.000000
+ c = 7.073405 gamma = 90.000000
+
+ Current cell volume = 61.477374 A**3
+ density = 7.483461 amu/A**3
+ = 12.426579 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318747 x
+ x H 2 0.500000 0.500000 0.818747 x
+ x H 3 -0.000000 -0.000000 0.681253 x
+ x H 4 0.500000 0.500000 0.181253 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68963380E+003 0.00000000E+000 51.77 <-- SCF
+ 1 -2.68966901E+003 6.91060338E-001 3.52127758E-003 52.07 <-- SCF
+ 2 -2.68966901E+003 6.91060338E-001 2.38990380E-009 52.52 <-- SCF
+ 3 -2.68966901E+003 6.91047246E-001 1.93824164E-009 52.91 <-- SCF
+ 4 -2.68966901E+003 6.91043741E-001 1.94404210E-009 53.32 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.633800316 eV
+Final free energy (E-TS) = -2689.669012276 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.651406296 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 0.00000 -0.00000 -0.00000 *
+ * H 2 0.00000 -0.00000 -0.00000 *
+ * H 3 0.00000 0.00000 0.00000 *
+ * H 4 0.00000 0.00000 0.00000 *
+ * H 5 -0.00000 -0.00000 0.00000 *
+ * H 6 -0.00000 -0.00000 -0.00000 *
+ * H 7 0.00000 0.00000 0.00000 *
+ * H 8 0.00000 0.00000 0.00000 *
+ * Ra 1 -0.00000 -0.00000 -0.00000 *
+ * Ra 2 -0.00000 -0.00000 -0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -94.999759 0.000000 0.000000 *
+ * y 0.000000 -94.999759 0.000000 *
+ * z 0.000000 0.000000 -95.000171 *
+ * *
+ * Pressure: 94.9999 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.000021 | -2653.216298 | <-- min LBFGS
+ | trial step | 1.000000 | 5.027E-006 | -2653.216298 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+ LBFGS: finished iteration 7 with enthalpy= -2.65321630E+003 eV
+
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | Parameter | value | tolerance | units | OK? | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | dE/ion | 9.085061E-009 | 2.000000E-005 | eV | Yes | <-- LBFGS
+ | |F|max | 4.302346E-006 | 1.000000E-005 | eV/A | Yes | <-- LBFGS
+ | |dR|max | 4.368033E-007 | 1.000000E-003 | A | Yes | <-- LBFGS
+ | Smax | 2.405749E-004 | 1.000000E-001 | GPa | Yes | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+
+ LBFGS: Geometry optimization completed successfully.
+
+================================================================================
+ LBFGS: Final Configuration:
+================================================================================
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9481080 -0.0000000 -0.0000000 2.131260254 0.000000000 0.000000000
+ -0.0000000 2.9481080 0.0000000 0.000000000 2.131260254 -0.000000000
+ -0.0000000 0.0000000 7.0734053 0.000000000 -0.000000000 0.888282951
+
+ Lattice parameters(A) Cell Angles
+ a = 2.948108 alpha = 90.000000
+ b = 2.948108 beta = 90.000000
+ c = 7.073405 gamma = 90.000000
+
+ Current cell volume = 61.477374 A**3
+ density = 7.483461 amu/A**3
+ = 12.426579 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318747 x
+ x H 2 0.500000 0.500000 0.818747 x
+ x H 3 -0.000000 -0.000000 0.681253 x
+ x H 4 0.500000 0.500000 0.181253 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+ LBFGS: Final Enthalpy = -2.65321630E+003 eV
+ LBFGS: Final <frequency> = 1536.27728 cm-1
+ LBFGS: Final bulk modulus = 366.09679 GPa
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 0.00000 -0.00000 -0.00000 *
+ * H 2 0.00000 -0.00000 -0.00000 *
+ * H 3 0.00000 0.00000 0.00000 *
+ * H 4 0.00000 0.00000 0.00000 *
+ * H 5 -0.00000 -0.00000 0.00000 *
+ * H 6 -0.00000 -0.00000 -0.00000 *
+ * H 7 0.00000 0.00000 0.00000 *
+ * H 8 0.00000 0.00000 0.00000 *
+ * Ra 1 -0.00000 -0.00000 -0.00000 *
+ * Ra 2 -0.00000 -0.00000 -0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -94.999759 0.000000 0.000000 *
+ * y 0.000000 -94.999759 0.000000 *
+ * z 0.000000 0.000000 -95.000171 *
+ * *
+ * Pressure: 94.9999 *
+ * *
+ *************************************************
+
+ Pseudo atomic calculation performed for H 1s1
+
+ Converged in 12 iterations to a total energy of -12.4598 eV
+
+ Pseudo atomic calculation performed for Ra 6s2 6p6 7s2
+
+ Converged in 23 iterations to a total energy of -1286.5764 eV
+Charge spilling parameter for spin component 1 = 0.33%
+
+ Orbital Populations
+ Ion Atom Orbital Charge
+ -------------------------------------------
+ H 1 S 1.185
+ H 2 S 1.185
+ H 3 S 1.185
+ H 4 S 1.185
+ H 5 S 1.196
+ H 6 S 1.196
+ H 7 S 1.195
+ H 8 S 1.195
+ Ra 1 S 2.170
+ Ra 1 Px 1.975
+ Ra 1 Py 2.137
+ Ra 1 Pz 2.545
+ Ra 1 S 0.034
+ Ra 1 Dzz 0.360
+ Ra 1 Dzy 0.418
+ Ra 1 Dzx 0.481
+ Ra 1 Dxx-yy 0.318
+ Ra 1 Dxy 0.448
+ Ra 1 Px -0.104
+ Ra 1 Py -0.332
+ Ra 1 Pz -1.298
+ Ra 1 S 0.085
+ Ra 2 S 2.170
+ Ra 2 Px 1.975
+ Ra 2 Py 2.137
+ Ra 2 Pz 2.545
+ Ra 2 S 0.034
+ Ra 2 Dzz 0.360
+ Ra 2 Dzy 0.418
+ Ra 2 Dzx 0.481
+ Ra 2 Dxx-yy 0.318
+ Ra 2 Dxy 0.448
+ Ra 2 Px -0.104
+ Ra 2 Py -0.332
+ Ra 2 Pz -1.298
+ Ra 2 S 0.085
+ -------------------------------------------
+ Total: 28.000
+ -------------------------------------------
+
+ Atomic Populations (Mulliken)
+ -----------------------------
+Species Ion s p d f Total Charge (e)
+=====================================================================
+ H 1 1.19 0.00 0.00 0.00 1.19 -0.19
+ H 2 1.19 0.00 0.00 0.00 1.19 -0.19
+ H 3 1.19 0.00 0.00 0.00 1.19 -0.19
+ H 4 1.19 0.00 0.00 0.00 1.19 -0.19
+ H 5 1.20 0.00 0.00 0.00 1.20 -0.20
+ H 6 1.20 0.00 0.00 0.00 1.20 -0.20
+ H 7 1.20 0.00 0.00 0.00 1.20 -0.20
+ H 8 1.20 0.00 0.00 0.00 1.20 -0.20
+ Ra 1 2.29 4.92 2.03 0.00 9.24 0.76
+ Ra 2 2.29 4.92 2.03 0.00 9.24 0.76
+=====================================================================
+
+ Bond Population Length (A)
+======================================================================
+ H 4 -- H 8 0.32 1.55219
+ H 4 -- H 5 0.32 1.55219
+ H 3 -- H 7 0.32 1.55219
+ H 3 -- H 6 0.32 1.55219
+ H 2 -- H 7 0.32 1.55219
+ H 2 -- H 6 0.32 1.55219
+ H 1 -- H 8 0.32 1.55219
+ H 1 -- H 5 0.32 1.55219
+ H 6 -- H 7 -0.51 2.08463
+ H 5 -- H 8 -0.51 2.08463
+ H 2 -- Ra 2 -0.56 2.25462
+ H 1 -- Ra 1 -0.56 2.25462
+ H 4 -- Ra 2 -0.56 2.25462
+ H 3 -- Ra 1 -0.56 2.25462
+ H 2 -- H 3 -0.34 2.30033
+ H 1 -- H 4 -0.34 2.30033
+ H 8 -- Ra 1 -0.20 2.30215
+ H 7 -- Ra 2 -0.20 2.30215
+ H 6 -- Ra 2 -0.20 2.30215
+ H 5 -- Ra 1 -0.20 2.30215
+ H 8 -- Ra 2 -0.20 2.30215
+ H 7 -- Ra 1 -0.20 2.30215
+ H 6 -- Ra 1 -0.20 2.30215
+ H 5 -- Ra 2 -0.20 2.30215
+ H 4 -- Ra 1 0.19 2.44732
+ H 3 -- Ra 2 0.19 2.44732
+ H 2 -- Ra 1 0.19 2.44732
+ H 1 -- Ra 2 0.19 2.44732
+ H 2 -- H 4 -0.00 2.56416
+ H 1 -- H 3 -0.00 2.56416
+======================================================================
+
+
+Writing analysis data to 95.castep_bin
+
+Writing model to 95.check
+
+ A BibTeX formatted list of references used in this run has been written to
+ 95.bib
+
+Initialisation time = 6.61 s
+Calculation time = 47.87 s
+Finalisation time = 0.62 s
+Total time = 55.10 s
+Peak Memory Use = 436792 kB
+
+Overall parallel efficiency rating: Very good (87%)
+
+Data was distributed by:-
+k-point (8-way); efficiency rating: Very good (88%)
+
+Parallel notes:
+1) Calculation only took 54.5 s, so efficiency estimates may be inaccurate.
+ +-------------------------------------------------+
+ | |
+ | CCC AA SSS TTTTT EEEEE PPPP |
+ | C A A S T E P P |
+ | C AAAA SS T EEE PPPP |
+ | C A A S T E P |
+ | CCC A A SSS T EEEEE P |
+ | |
+ +-------------------------------------------------+
+ | |
+ | Welcome to Academic Release CASTEP version 22.11|
+ | Ab Initio Total Energy Program |
+ | |
+ | Authors: |
+ | M. Segall, M. Probert, C. Pickard, P. Hasnip, |
+ | S. Clark, K. Refson, J. R. Yates, M. Payne |
+ | |
+ | Contributors: |
+ | P. Lindan, P. Haynes, J. White, V. Milman, |
+ | N. Govind, M. Gibson, P. Tulip, V. Cocula, |
+ | B. Montanari, D. Quigley, M. Glover, |
+ | L. Bernasconi, A. Perlov, M. Plummer, |
+ | E. McNellis, J. Meyer, J. Gale, D. Jochym |
+ | J. Aarons, B. Walker, R. Gillen, D. Jones |
+ | T. Green, I. J. Bush, C. J. Armstrong, |
+ | E. J. Higgins, E. L. Brown, M. S. McFly, |
+ | J. Wilkins, B-C. Shih, P. J. P. Byrne, |
+ | R. J. Maurer, J. C. Womack, J. Dziedzic, |
+ | A. Bartok-Partay, L. LeBlanc, T. K. Stenczel, |
+ | J. Kermode, S. Sturniolo, B. Shi, B. Durham |
+ | M. Evans, M. J. Smith |
+ | |
+ | Copyright (c) 2000 - 2021 |
+ | |
+ | Distributed under license from Cambridge |
+ | Enterprise for academic use only. |
+ | |
+ | Please cite |
+ | |
+ | "First principles methods using CASTEP" |
+ | |
+ | Zeitschrift fuer Kristallographie |
+ | 220(5-6) pp. 567-570 (2005) |
+ | |
+ | S. J. Clark, M. D. Segall, C. J. Pickard, |
+ | P. J. Hasnip, M. J. Probert, K. Refson, |
+ | M. C. Payne |
+ | |
+ | in all publications arising from |
+ | your use of CASTEP |
+ | |
+ +-------------------------------------------------+
+ | |
+ | http://www.castep.org |
+ | |
+ +-------------------------------------------------+
+
+
+
+ Compiled for linux_x86_64_gfortran10 on Wed, 03 Jan 2024 10:26:37 +0000
+ from code version 3da0e31+ master Sun Dec 31 20:59:18 2023 +0000
+ Compiler: GNU Fortran 10.5.0; Optimisation: fast
+ MATHLIBS: openblas (LAPACK version 3.9.0)
+ FFT Lib : fftw3 version fftw-3.3.8-sse2-avx
+ Fundamental constants values: CODATA 2014
+
+ Run started: Wed, 17 Apr 2024 13:56:15 +0100
+ ============================================================
+ | Pseudopotential Report - Date of generation 17-04-2024 |
+ ------------------------------------------------------------
+ | Element: H Ionic charge: 1.00 Level of theory: RSCAN |
+ | Atomic Solver: Koelling-Harmon |
+ | |
+ | Reference Electronic Structure |
+ | Orbital Occupation Energy |
+ | 1s 1.000 -0.244 |
+ | |
+ | Pseudopotential Definition |
+ | Beta l e Rc scheme norm |
+ | 1 0 -0.244 0.599 qc 0 |
+ | 2 0 0.250 0.599 qc 0 |
+ | loc 1 0.000 0.599 pn 0 |
+ | |
+ | Augmentation charge Rinner = 0.421 |
+ | No partial core correction |
+ ------------------------------------------------------------
+ | "1|0.6|13|15|17|10(qc=8)" |
+ ------------------------------------------------------------
+ | Author: Chris J. Pickard, Cambridge University |
+ ============================================================
+ Warning: otfg_output_psp cannot write out meta-GGA pseudopotentials presently.
+ ============================================================
+ | Pseudopotential Report - Date of generation 17-04-2024 |
+ ------------------------------------------------------------
+ | Element: O Ionic charge: 6.00 Level of theory: RSCAN |
+ | Atomic Solver: Koelling-Harmon |
+ | |
+ | Reference Electronic Structure |
+ | Orbital Occupation Energy |
+ | 2s 2.000 -0.932 |
+ | 2p 4.000 -0.344 |
+ | |
+ | Pseudopotential Definition |
+ | Beta l e Rc scheme norm |
+ | 1 0 -0.932 1.100 qc 0 |
+ | 2 0 0.250 1.100 qc 0 |
+ | 3 1 -0.344 1.100 qc 0 |
+ | 4 1 0.250 1.100 qc 0 |
+ | loc 2 0.000 1.100 pn 0 |
+ | |
+ | Augmentation charge Rinner = 0.769 |
+ | Partial core correction Rc = 0.769 |
+ ------------------------------------------------------------
+ | "2|1.1|17|20|23|20:21(qc=8)" |
+ ------------------------------------------------------------
+ | Author: Chris J. Pickard, Cambridge University |
+ ============================================================
+ Warning: otfg_output_psp cannot write out meta-GGA pseudopotentials presently.
+ Calculation parallelised over 48 processes.
+ Data is distributed by G-vector(48-way)
+
+ ************************************ Title ************************************
+
+
+ ***************************** General Parameters ******************************
+
+ output verbosity : minimal (0)
+ write checkpoint data to : small.check
+ type of calculation : molecular dynamics
+ stress calculation : on
+ density difference calculation : off
+ electron localisation func (ELF) calculation : off
+ Hirshfeld analysis : off
+ polarisation (Berry phase) analysis : off
+ molecular orbital projected DOS : off
+ deltaSCF calculation : off
+ unlimited duration calculation
+ timing information : on
+ memory usage estimate : on
+ write extra output files : on
+ write final potential to formatted file : off
+ write final density to formatted file : off
+ write BibTeX reference list : on
+ write OTFG pseudopotential files : on
+ write electrostatic potential file : on
+ write bands file : on
+ checkpoint writing : both castep_bin and check files
+
+ output length unit : A
+ output mass unit : amu
+ output time unit : ps
+ output charge unit : e
+ output spin unit : hbar/2
+ output energy unit : eV
+ output force unit : eV/A
+ output velocity unit : A/ps
+ output pressure unit : GPa
+ output inv_length unit : 1/A
+ output frequency unit : cm-1
+ output force constant unit : eV/A**2
+ output volume unit : A**3
+ output IR intensity unit : (D/A)**2/amu
+ output dipole unit : D
+ output efield unit : eV/A/e
+ output entropy unit : J/mol/K
+ output efield chi2 unit : pm/V
+
+ wavefunctions paging : none
+ random number generator seed : randomised (135615228)
+ data distribution : optimal for this architecture
+ optimization strategy : balance speed and memory
+
+ *********************** Exchange-Correlation Parameters ***********************
+
+ using functional : RSCAN
+ relativistic treatment : Koelling-Harmon
+ DFT+D: Semi-empirical dispersion correction : off
+
+ ************************* Pseudopotential Parameters **************************
+
+ pseudopotential representation : reciprocal space
+ <beta|phi> representation : reciprocal space
+ spin-orbit coupling : off
+
+ **************************** Basis Set Parameters *****************************
+
+ basis set accuracy : MEDIUM
+ plane wave basis set cut-off : 544.2277 eV
+ size of standard grid : 1.7500
+ size of fine gmax : 20.9154 1/A
+ finite basis set correction : none
+
+ **************************** Electronic Parameters ****************************
+
+ number of electrons : 800.0
+ net charge of system : 0.000
+ treating system as non-spin-polarized
+ number of bands : 480
+
+ ********************* Electronic Minimization Parameters **********************
+
+ Method: Treating system as metallic with density mixing treatment of electrons,
+ and number of SD steps : 1
+ and number of CG steps : 4
+
+ total energy / atom convergence tol. : 0.1000E-04 eV
+ eigen-energy convergence tolerance : 0.1000E-05 eV
+ max force / atom convergence tol. : ignored
+ convergence tolerance window : 3 cycles
+ max. number of SCF cycles : 100
+ number of fixed-spin iterations : 10
+ smearing scheme : Gaussian
+ smearing width : 0.2000 eV
+ Fermi energy convergence tolerance : 0.2721E-13 eV
+ periodic dipole correction : NONE
+
+ ************************** Density Mixing Parameters **************************
+
+ density-mixing scheme : Broyden
+ max. length of mixing history : 20
+ charge density mixing amplitude : 0.8000
+
+ *********************** Population Analysis Parameters ************************
+
+ Population analysis with cutoff : 3.000 A
+ Population analysis output : summary and pdos components
+
+ ************************ Molecular Dynamics Parameters ************************
+
+ ensemble : NVT
+ temperature : 400.0 K
+ using : Nose-Hoover chain thermostat
+ with : 5 thermostats
+ with characteristic ionic time : 0.5000E-02 ps
+ path integral MD : OFF
+ time step : 0.5000E-03 ps
+ number of MD steps : 1000
+ ab initio properties sampled every : 100 MD steps
+ enhanced equilibration method : NONE
+ using best-fit first order extrapolation for wavefunctions and charge density
+ backup results every : 5 steps
+
+ MD SCF energy / atom convergence tol. : 0.1000E-04 eV
+ MD SCF eigenenergies tolerance : 0.1000E-05 eV
+ MD SCF convergence tolerance window : 3 cycles
+ write MD trajectory file : on
+
+ *******************************************************************************
+
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 20.0000000 0.0000000 0.0000000 0.314159265 0.000000000 0.000000000
+ 0.0000000 20.0000000 0.0000000 0.000000000 0.314159265 0.000000000
+ 0.0000000 0.0000000 20.0000000 0.000000000 0.000000000 0.314159265
+
+ Lattice parameters(A) Cell Angles
+ a = 20.000000 alpha = 90.000000
+ b = 20.000000 beta = 90.000000
+ c = 20.000000 gamma = 90.000000
+
+ Current cell volume = 8000.000000 A**3
+ density = 0.225191 AMU/A**3
+ = 0.373938 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+ Total number of ions in cell = 300
+ Total number of species in cell = 2
+ Max number of any one species = 200
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x----------------------------------------------------------x
+ x H 1 0.554198 0.284750 0.420306 x
+ x H 2 0.534686 0.249575 0.323202 x
+ x H 3 0.268325 0.528585 0.466259 x
+ x H 4 0.201740 0.470674 0.529848 x
+ x H 5 0.469282 0.149792 0.496712 x
+ x H 6 0.514645 0.154299 0.587485 x
+ x H 7 0.010155 -0.562152 -0.468225 x
+ x H 8 -0.074253 -0.495191 -0.466717 x
+ x H 9 0.477496 0.291000 -0.048330 x
+ x H 10 0.462097 0.351183 -0.136287 x
+ x H 11 -0.058576 -0.165513 0.171325 x
+ x H 12 0.058209 -0.039147 0.230582 x
+ x H 13 0.169186 -0.220099 0.165089 x
+ x H 14 0.158030 -0.319955 0.197455 x
+ x H 15 -0.382876 -0.017830 -0.262401 x
+ x H 16 -0.333718 0.073693 -0.252342 x
+ x H 17 0.052808 -0.425888 0.148935 x
+ x H 18 0.082530 -0.461447 0.243306 x
+ x H 19 0.059806 0.060866 0.484787 x
+ x H 20 0.062930 0.080076 0.378538 x
+ x H 21 0.099716 0.057786 -0.284152 x
+ x H 22 0.036955 0.091861 -0.209687 x
+ x H 23 0.463145 0.077576 0.137173 x
+ x H 24 0.388972 0.041143 0.189574 x
+ x H 25 -0.586899 -0.298462 0.143452 x
+ x H 26 -0.506572 -0.276088 0.201341 x
+ x H 27 0.530746 -0.111608 -0.112859 x
+ x H 28 0.445025 -0.122185 -0.041431 x
+ x H 29 0.229530 0.328405 0.219513 x
+ x H 30 0.150443 0.341136 0.148723 x
+ x H 31 -0.168389 -0.396295 -0.399324 x
+ x H 32 -0.066564 -0.376479 -0.393511 x
+ x H 33 -0.225997 0.439186 0.175581 x
+ x H 34 -0.153700 0.475984 0.233052 x
+ x H 35 0.179334 -0.173227 -0.180625 x
+ x H 36 0.276112 -0.185291 -0.153752 x
+ x H 37 0.047704 -0.220556 -0.404021 x
+ x H 38 0.061942 -0.200038 -0.494739 x
+ x H 39 0.298977 0.493458 -0.208809 x
+ x H 40 0.202677 0.463318 -0.223247 x
+ x H 41 0.277279 0.646894 -0.243789 x
+ x H 42 0.268244 0.657798 -0.142543 x
+ x H 43 0.033512 -0.517617 -0.578199 x
+ x H 44 0.129886 -0.482850 -0.565348 x
+ x H 45 -0.368801 0.064594 -0.580383 x
+ x H 46 -0.432356 0.007141 -0.529606 x
+ x H 47 0.216169 -0.153579 0.590601 x
+ x H 48 0.253333 -0.176522 0.680830 x
+ x H 49 0.239236 0.194655 -0.204326 x
+ x H 50 0.387761 0.141387 -0.274389 x
+ x H 51 0.107535 -0.260552 0.374528 x
+ x H 52 0.013378 -0.310123 0.379543 x
+ x H 53 -0.075581 0.027447 -0.418837 x
+ x H 54 -0.113794 0.118941 -0.444067 x
+ x H 55 -0.113566 0.392681 -0.142547 x
+ x H 56 -0.084884 0.414845 -0.235804 x
+ x H 57 0.104741 0.343858 0.508292 x
+ x H 58 0.094785 0.344573 0.614653 x
+ x H 59 -0.146680 -0.295633 0.489518 x
+ x H 60 -0.125075 -0.193771 0.491667 x
+ x H 61 -0.296000 -0.227014 -0.484876 x
+ x H 62 -0.388145 -0.266911 -0.501663 x
+ x H 63 -0.073509 -0.390332 -0.163177 x
+ x H 64 -0.060250 -0.286093 -0.114568 x
+ x H 65 -0.088780 0.074696 -0.110843 x
+ x H 66 -0.198458 -0.031771 -0.043807 x
+ x H 67 -0.349820 -0.273503 0.196106 x
+ x H 68 -0.404190 -0.362483 0.227475 x
+ x H 69 0.527267 0.254370 -0.277322 x
+ x H 70 0.543725 0.155560 -0.259216 x
+ x H 71 0.404261 -0.001889 0.543917 x
+ x H 72 0.335694 -0.011221 0.458648 x
+ x H 73 -0.501340 0.492372 0.299584 x
+ x H 74 -0.568599 0.406424 0.294136 x
+ x H 75 0.196379 0.067576 0.149829 x
+ x H 76 0.211273 -0.003127 0.228193 x
+ x H 77 -0.284214 0.269454 -0.475062 x
+ x H 78 -0.390563 0.251500 -0.468908 x
+ x H 79 0.512942 0.466686 0.079193 x
+ x H 80 0.494359 0.427946 -0.017977 x
+ x H 81 -0.187447 -0.302350 -0.189107 x
+ x H 82 -0.285553 -0.320313 -0.139988 x
+ x H 83 0.241837 0.294851 -0.177187 x
+ x H 84 0.161296 0.123771 0.023990 x
+ x H 85 -0.001501 0.351804 0.100949 x
+ x H 86 0.042725 0.441142 0.097014 x
+ x H 87 -0.305804 -0.325392 -0.389800 x
+ x H 88 -0.266981 -0.342693 -0.295120 x
+ x H 89 -0.138389 0.272647 -0.429909 x
+ x H 90 -0.152044 0.230788 -0.530228 x
+ x H 91 -0.099049 0.031404 0.402452 x
+ x H 92 -0.082817 0.016041 0.306532 x
+ x H 93 0.275444 0.667829 0.114530 x
+ x H 94 0.296937 0.582949 0.053496 x
+ x H 95 -0.468013 -0.168845 -0.261557 x
+ x H 96 -0.379346 -0.194452 -0.211241 x
+ x H 97 -0.367327 -0.070192 -0.009391 x
+ x H 98 -0.306446 -0.089468 0.073318 x
+ x H 99 -0.182585 -0.621420 -0.340486 x
+ x H 100 -0.097562 -0.600899 -0.398163 x
+ x H 101 0.233993 -0.267680 0.326362 x
+ x H 102 0.282935 -0.262572 0.418557 x
+ x H 103 0.356693 -0.247985 0.539639 x
+ x H 104 0.392837 -0.338819 0.502731 x
+ x H 105 0.089456 -0.056475 -0.150526 x
+ x H 106 0.139238 -0.081212 -0.068689 x
+ x H 107 0.032135 0.237835 0.004301 x
+ x H 108 -0.060089 0.215342 0.046104 x
+ x H 109 0.219136 0.114824 -0.408179 x
+ x H 110 -0.056982 0.173745 -0.098907 x
+ x H 111 0.002365 0.286149 -0.283310 x
+ x H 112 0.096087 0.274106 -0.244376 x
+ x H 113 -0.438811 -0.376366 -0.619709 x
+ x H 114 -0.355633 -0.438084 -0.626758 x
+ x H 115 -0.408915 -0.070881 0.341585 x
+ x H 116 -0.488833 -0.111460 0.289653 x
+ x H 117 0.303592 0.127185 0.123395 x
+ x H 118 0.232001 0.205895 0.125165 x
+ x H 119 -0.516501 0.009151 -0.341179 x
+ x H 120 -0.609878 -0.044222 -0.334187 x
+ x H 121 -0.263358 -0.684595 -0.071981 x
+ x H 122 -0.233144 -0.581472 -0.062764 x
+ x H 123 0.337564 -0.251358 -0.019834 x
+ x H 124 0.294690 -0.151127 -0.004463 x
+ x H 125 0.023668 0.376236 0.353028 x
+ x H 126 0.008352 0.389424 0.245259 x
+ x H 127 -0.395236 -0.419567 -0.323420 x
+ x H 128 -0.477402 -0.435565 -0.251742 x
+ x H 129 0.323591 0.415111 -0.030655 x
+ x H 130 0.286240 0.403206 0.062335 x
+ x H 131 0.025892 -0.466647 -0.007046 x
+ x H 132 -0.062593 -0.441106 0.040088 x
+ x H 133 -0.099215 0.173250 0.347019 x
+ x H 134 -0.083506 0.286009 0.327384 x
+ x H 135 0.391946 -0.675223 0.431166 x
+ x H 136 0.366211 -0.631319 0.524683 x
+ x H 137 -0.015307 -0.014288 0.174322 x
+ x H 138 0.163267 0.175670 -0.060377 x
+ x H 139 0.337828 0.052976 -0.125872 x
+ x H 140 0.405227 -0.002867 -0.067962 x
+ x H 141 -0.523702 -0.267888 0.428077 x
+ x H 142 -0.451130 -0.234931 0.359016 x
+ x H 143 0.028591 0.446110 -0.141707 x
+ x H 144 0.124749 0.426602 -0.088603 x
+ x H 145 0.288162 0.375717 0.380931 x
+ x H 146 0.211780 0.434445 0.351834 x
+ x H 147 -0.277988 -0.632486 0.307721 x
+ x H 148 -0.221984 -0.714739 0.306379 x
+ x H 149 -0.372520 0.196799 -0.043713 x
+ x H 150 -0.296750 0.160770 -0.102717 x
+ x H 151 -0.115565 -0.061187 -0.096574 x
+ x H 152 0.005133 -0.158961 -0.054433 x
+ x H 153 -0.645731 -0.051027 0.321584 x
+ x H 154 -0.632080 -0.138213 0.268666 x
+ x H 155 0.410833 -0.393662 -0.169083 x
+ x H 156 0.507947 -0.395519 -0.132903 x
+ x H 157 -0.641214 -0.354255 0.297717 x
+ x H 158 -0.635926 -0.457543 0.301153 x
+ x H 159 -0.280820 -0.590281 0.456018 x
+ x H 160 -0.185513 -0.565125 0.433474 x
+ x H 161 0.278444 -0.018864 -0.006152 x
+ x H 162 0.219858 -0.060204 0.085365 x
+ x H 163 -0.236565 -0.164256 0.177886 x
+ x H 164 -0.326377 -0.134083 0.227607 x
+ x H 165 -0.043067 0.003006 -0.283684 x
+ x H 166 -0.063157 -0.088671 -0.305326 x
+ x H 167 0.324540 0.430509 0.665188 x
+ x H 168 0.402892 0.488273 0.631217 x
+ x H 169 -0.514341 0.213284 0.086091 x
+ x H 170 -0.567548 0.155880 0.014195 x
+ x H 171 -0.181019 0.141739 -0.201263 x
+ x H 172 -0.246141 0.200670 -0.247943 x
+ x H 173 0.227850 -0.281742 0.627003 x
+ x H 174 0.215033 -0.383564 0.610408 x
+ x H 175 -0.380944 -0.437078 -0.007596 x
+ x H 176 -0.370845 -0.349590 0.039928 x
+ x H 177 0.186220 -0.024702 0.406412 x
+ x H 178 0.237769 -0.117244 0.390313 x
+ x H 179 0.159362 0.288054 0.371748 x
+ x H 180 0.158032 0.207037 0.433174 x
+ x H 181 -0.395720 0.003134 0.090170 x
+ x H 182 -0.436083 -0.033502 0.183629 x
+ x H 183 -0.315115 0.367552 -0.375388 x
+ x H 184 -0.308765 0.464136 -0.347052 x
+ x H 185 -0.178040 -0.423573 0.129390 x
+ x H 186 -0.208529 -0.393198 0.038492 x
+ x H 187 0.307948 0.115032 -0.509560 x
+ x H 188 0.278150 0.222920 -0.517188 x
+ x H 189 -0.403266 0.143345 0.220945 x
+ x H 190 -0.370457 0.246865 0.228362 x
+ x H 191 0.015054 -0.322015 -0.263393 x
+ x H 192 0.080830 -0.339440 -0.335788 x
+ x H 193 -0.063200 -0.208436 0.015670 x
+ x H 194 -0.109444 -0.253001 0.145505 x
+ x H 195 -0.492382 -0.455130 -0.517068 x
+ x H 196 -0.492009 -0.431355 -0.410323 x
+ x H 197 0.561776 0.413981 -0.243872 x
+ x H 198 0.479127 0.393912 -0.292384 x
+ x H 199 0.168167 0.173348 -0.338191 x
+ x H 200 0.290994 0.102034 -0.292105 x
+ x O 1 0.505312 0.286052 0.376457 x
+ x O 2 0.219479 0.529670 0.511785 x
+ x O 3 0.529411 0.155358 0.525185 x
+ x O 4 -0.052076 -0.549318 -0.489988 x
+ x O 5 0.449080 0.344234 -0.071670 x
+ x O 6 -0.005128 -0.052543 0.221988 x
+ x O 7 0.200791 -0.265848 0.193448 x
+ x O 8 -0.389720 0.045656 -0.254184 x
+ x O 9 0.083211 -0.408419 0.200983 x
+ x O 10 0.095450 0.049153 0.429474 x
+ x O 11 0.068662 0.040257 -0.229543 x
+ x O 12 0.403020 0.098101 0.164660 x
+ x O 13 -0.570548 -0.264471 0.198680 x
+ x O 14 0.503976 -0.089768 -0.055017 x
+ x O 15 0.217751 0.317969 0.157009 x
+ x O 16 -0.113149 -0.397506 -0.430305 x
+ x O 17 -0.197904 0.494188 0.190554 x
+ x O 18 0.232824 -0.200402 -0.202000 x
+ x O 19 0.075342 -0.176148 -0.443118 x
+ x O 20 0.259253 0.440624 -0.230850 x
+ x O 21 0.298654 0.622394 -0.184696 x
+ x O 22 0.081930 -0.486878 -0.608676 x
+ x O 23 -0.381572 0.005565 -0.570199 x
+ x O 24 0.269230 -0.170993 0.618951 x
+ x O 25 0.335482 0.117470 -0.243316 x
+ x O 26 0.043328 -0.255387 0.396545 x
+ x O 27 -0.070778 0.075539 -0.460595 x
+ x O 28 -0.072636 0.435261 -0.176332 x
+ x O 29 0.107736 0.381079 0.559238 x
+ x O 30 -0.171934 -0.234860 0.472749 x
+ x O 31 -0.347189 -0.251467 -0.450493 x
+ x O 32 -0.081957 -0.324300 -0.169181 x
+ x O 33 -0.139306 -0.012302 -0.061394 x
+ x O 34 -0.389610 -0.320097 0.178397 x
+ x O 35 0.510080 0.196735 -0.294850 x
+ x O 36 0.377781 0.030071 0.487047 x
+ x O 37 -0.551205 0.458065 0.265335 x
+ x O 38 0.175397 0.003049 0.175798 x
+ x O 39 -0.344566 0.298714 -0.480681 x
+ x O 40 0.538614 0.468496 0.017539 x
+ x O 41 -0.255793 -0.284790 -0.185256 x
+ x O 42 0.198468 0.244855 -0.180001 x
+ x O 43 0.045277 0.386750 0.130502 x
+ x O 44 -0.283016 -0.374811 -0.352052 x
+ x O 45 -0.177114 0.231754 -0.467699 x
+ x O 46 -0.091965 0.061609 0.347526 x
+ x O 47 0.307905 0.646679 0.057977 x
+ x O 48 -0.426263 -0.151493 -0.213708 x
+ x O 49 -0.307509 -0.055410 0.017101 x
+ x O 50 -0.116321 -0.630740 -0.346597 x
+ x O 51 0.239381 -0.233244 0.381750 x
+ x O 52 0.377067 -0.279021 0.484142 x
+ x O 53 0.099737 -0.107357 -0.112575 x
+ x O 54 -0.029613 0.253387 0.001326 x
+ x O 55 -0.064395 0.131691 -0.142466 x
+ x O 56 0.061793 0.275843 -0.301706 x
+ x O 57 -0.418968 -0.432430 -0.638964 x
+ x O 58 -0.428416 -0.126087 0.310880 x
+ x O 59 0.241623 0.141777 0.110743 x
+ x O 60 -0.550230 -0.039938 -0.361522 x
+ x O 61 -0.213327 -0.637018 -0.079260 x
+ x O 62 0.343241 -0.190510 -0.034419 x
+ x O 63 -0.022129 0.375117 0.306399 x
+ x O 64 -0.448497 -0.459920 -0.311463 x
+ x O 65 0.289353 0.448945 0.012387 x
+ x O 66 0.002156 -0.463909 0.048722 x
+ x O 67 -0.125879 0.237850 0.347756 x
+ x O 68 0.344139 -0.650981 0.465224 x
+ x O 69 0.123182 0.165745 -0.011495 x
+ x O 70 0.356278 0.037359 -0.065621 x
+ x O 71 -0.466107 -0.280043 0.400155 x
+ x O 72 0.089327 0.472746 -0.116219 x
+ x O 73 0.244112 0.384658 0.335079 x
+ x O 74 -0.260280 -0.682504 0.269981 x
+ x O 75 -0.315862 0.208993 -0.060605 x
+ x O 76 -0.043464 -0.211106 -0.046991 x
+ x O 77 -0.613061 -0.076423 0.271535 x
+ x O 78 0.473912 -0.420637 -0.176522 x
+ x O 79 -0.671480 -0.404690 0.322842 x
+ x O 80 -0.247787 -0.555837 0.414266 x
+ x O 81 0.236343 -0.066414 0.020147 x
+ x O 82 -0.299959 -0.157968 0.174498 x
+ x O 83 -0.091619 -0.031305 -0.310408 x
+ x O 84 0.379624 0.430306 0.629458 x
+ x O 85 -0.509502 0.193236 0.020363 x
+ x O 86 -0.246078 0.146777 -0.213612 x
+ x O 87 0.213830 -0.339178 0.658437 x
+ x O 88 -0.337936 -0.389990 -0.000263 x
+ x O 89 0.240877 -0.052497 0.385815 x
+ x O 90 0.118685 0.251590 0.405545 x
+ x O 91 -0.429871 0.019395 0.144936 x
+ x O 92 -0.292119 0.404434 -0.323531 x
+ x O 93 -0.159103 -0.385528 0.080916 x
+ x O 94 0.263829 0.161844 -0.507156 x
+ x O 95 -0.420615 0.205005 0.218536 x
+ x O 96 0.024395 -0.317328 -0.328380 x
+ x O 97 -0.102932 -0.187678 0.129893 x
+ x O 98 -0.523493 -0.423185 -0.467414 x
+ x O 99 0.519224 0.367118 -0.248425 x
+ x O 100 0.190847 0.109006 -0.346146 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+ No user defined ionic velocities
+
+ -------------------------------
+ Details of Species
+ -------------------------------
+
+ Mass of species in AMU
+ H 1.0079400
+ O 15.9994000
+
+ Electric Quadrupole Moment (Barn)
+ H 0.0028600 Isotope 2
+ O -0.0255800 Isotope 17
+
+ Files used for pseudopotentials:
+ H 1|0.6|13|15|17|10(qc=8)
+ O 2|1.1|17|20|23|20:21(qc=8)
+
+ -------------------------------
+ k-Points For BZ Sampling
+ -------------------------------
+ MP grid size for SCF calculation is 1 1 1
+ with an offset of 0.250 0.250 0.250
+ Number of kpoints used = 1
+
+ -------------------------------
+ Symmetry and Constraints
+ -------------------------------
+
+ Maximum deviation from symmetry = 0.00000 ANG
+
+ Number of symmetry operations = 1
+ Number of ionic constraints = 3
+ Point group of crystal = 1: C1, 1, 1
+ Space group of crystal = 1: P1, P 1
+
+ Set iprint > 1 for details on symmetry rotations/translations
+
+ Centre of mass is constrained
+ Set iprint > 1 for details of linear ionic constraints
+
+ Number of cell constraints= 0
+ Cell constraints are: 1 2 3 4 5 6
+
+ External pressure/stress (GPa)
+ 0.00000 0.00000 0.00000
+ 0.00000 0.00000
+ 0.00000
+Calculating total energy with cut-off of 544.228 eV.
+
+Writing analysis data to small.castep_bin
+
+Writing model to small.check
+
+ WARNING - MD ensemble=NVT so fixing cell parameters
+
+ Starting MD
+
+ ************************************** Forces **************************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 -4.13335 -0.01566 -4.06268 *
+ * H 2 -2.02588 2.67437 4.05112 *
+ * H 3 -4.24261 -0.56110 4.05723 *
+ * H 4 2.01945 4.88702 -1.95916 *
+ * H 5 5.17766 0.51064 2.75748 *
+ * H 6 1.05317 0.25558 -5.41492 *
+ * H 7 -4.83225 1.30235 -1.26589 *
+ * H 8 2.38487 -4.17907 -1.56350 *
+ * H 9 -2.30173 4.36172 -2.38051 *
+ * H 10 -0.58669 -1.03104 5.46708 *
+ * H 11 -3.88484 -2.21289 -3.49794 *
+ * H 12 -5.49344 -1.01172 -0.99221 *
+ * H 13 2.54239 -4.64934 2.65835 *
+ * H 14 2.90003 4.39333 -0.56435 *
+ * H 15 0.00983 5.87146 0.84143 *
+ * H 16 -4.63819 -3.11502 -0.20625 *
+ * H 17 2.61483 1.07348 4.64246 *
+ * H 18 -0.13076 4.45550 -3.93329 *
+ * H 19 2.66156 -0.73310 -5.16754 *
+ * H 20 2.38923 -2.54669 4.83278 *
+ * H 21 -2.74981 -1.05916 4.81431 *
+ * H 22 2.84962 -4.38729 -1.92955 *
+ * H 23 -4.65951 1.41194 2.20033 *
+ * H 24 1.33281 5.05483 -2.24182 *
+ * H 25 1.62272 2.86283 4.78099 *
+ * H 26 -5.43633 0.78174 -0.61237 *
+ * H 27 -2.77803 1.30138 4.54928 *
+ * H 28 4.79724 2.01544 -1.58519 *
+ * H 29 -1.40860 -0.70654 -5.44538 *
+ * H 30 4.89781 -1.62550 0.86736 *
+ * H 31 4.97741 0.16494 -2.13832 *
+ * H 32 -4.51721 -1.70283 -2.73666 *
+ * H 33 2.83856 4.90485 1.60231 *
+ * H 34 -4.17728 1.34518 -3.98131 *
+ * H 35 4.84209 -2.16473 -1.44863 *
+ * H 36 -3.88191 -1.15652 -3.84797 *
+ * H 37 2.43953 3.72718 -3.47722 *
+ * H 38 1.12443 1.86051 4.54770 *
+ * H 39 -3.68649 -4.01235 -1.68510 *
+ * H 40 5.34822 -1.72643 -0.51531 *
+ * H 41 1.39944 -1.73754 4.83999 *
+ * H 42 2.66993 -3.07208 -4.23858 *
+ * H 43 4.35524 2.76456 -2.17571 *
+ * H 44 -4.27441 -0.43314 -3.24520 *
+ * H 45 -1.60815 -5.45289 1.24870 *
+ * H 46 4.61027 0.36626 -3.73960 *
+ * H 47 4.55216 -1.62457 2.95607 *
+ * H 48 0.99184 0.60274 -5.20019 *
+ * H 49 -2.90126 4.21532 1.87783 *
+ * H 50 -4.72947 -2.01070 2.46280 *
+ * H 51 -5.46178 -0.01085 1.78714 *
+ * H 52 3.25424 4.82690 1.39249 *
+ * H 53 -0.04283 4.50745 -3.27103 *
+ * H 54 3.72715 -4.12997 -1.17301 *
+ * H 55 3.17595 3.43782 -2.81282 *
+ * H 56 0.95338 1.61461 5.06807 *
+ * H 57 0.19689 2.70387 4.91568 *
+ * H 58 0.82333 2.32915 -4.58893 *
+ * H 59 -1.79921 5.25922 -1.09348 *
+ * H 60 -4.05672 -4.09385 -1.57108 *
+ * H 61 -4.32982 -2.24232 2.81847 *
+ * H 62 3.45661 1.28109 4.03063 *
+ * H 63 -0.54231 5.90109 0.17303 *
+ * H 64 -1.40600 -2.96790 -3.32534 *
+ * H 65 1.71780 4.57712 -1.95708 *
+ * H 66 5.16740 1.38125 -1.74723 *
+ * H 67 -3.50749 -4.28120 -0.96330 *
+ * H 68 1.79312 4.08243 -3.80308 *
+ * H 69 -1.27612 -5.10395 -1.22666 *
+ * H 70 -2.78057 4.00605 -3.08437 *
+ * H 71 -2.14933 1.97463 -4.01252 *
+ * H 72 3.49922 3.19358 2.73050 *
+ * H 73 -4.00604 -3.28005 -2.20416 *
+ * H 74 2.26137 4.98971 -2.09013 *
+ * H 75 -0.72800 -3.56035 1.76595 *
+ * H 76 -3.10098 0.83264 -4.85178 *
+ * H 77 -4.78535 1.80734 -0.39938 *
+ * H 78 4.15593 3.54293 -0.90343 *
+ * H 79 2.03135 -0.00763 -5.62352 *
+ * H 80 3.16922 2.66982 2.77293 *
+ * H 81 -4.78134 0.85488 1.02636 *
+ * H 82 3.29338 2.86625 -3.94486 *
+ * H 83 -3.67087 -4.53784 -0.39155 *
+ * H 84 -2.99071 3.81402 -3.01253 *
+ * H 85 4.14767 3.19196 2.29109 *
+ * H 86 -0.26060 -4.55851 2.60657 *
+ * H 87 1.64941 -3.42522 2.83423 *
+ * H 88 -1.49571 -2.30586 -4.59871 *
+ * H 89 -2.97228 -3.08135 -3.42174 *
+ * H 90 -1.64128 0.54528 5.02973 *
+ * H 91 0.76621 2.64160 -5.13759 *
+ * H 92 -0.70785 3.96825 3.97077 *
+ * H 93 2.36234 -2.03654 -4.58198 *
+ * H 94 0.75780 5.66727 0.80195 *
+ * H 95 4.09765 1.12586 4.24532 *
+ * H 96 -4.52393 3.63680 -0.65391 *
+ * H 97 5.01356 0.92896 2.51462 *
+ * H 98 -0.40578 2.60103 -4.76134 *
+ * H 99 5.05093 -0.27959 -0.85023 *
+ * H 100 -1.95596 -2.24599 4.18389 *
+ * H 101 0.87057 2.82900 4.94418 *
+ * H 102 -3.51749 2.13978 -3.45997 *
+ * H 103 1.85705 -2.97485 -4.60098 *
+ * H 104 -1.27129 5.19330 -1.16275 *
+ * H 105 1.00818 -4.22656 3.43101 *
+ * H 106 -3.37710 -2.09883 -3.85773 *
+ * H 107 -5.43116 0.78866 0.08507 *
+ * H 108 3.17258 3.21573 -3.93202 *
+ * H 109 -2.29556 0.04882 4.66694 *
+ * H 110 -0.79976 -4.10007 -3.46043 *
+ * H 111 5.61978 -0.87701 -1.42362 *
+ * H 112 -2.94332 0.21400 -4.67444 *
+ * H 113 2.09812 -4.18830 -1.44344 *
+ * H 114 -5.86437 0.95614 -0.89060 *
+ * H 115 -2.01794 -4.42252 -2.33076 *
+ * H 116 5.07386 -0.86305 2.06373 *
+ * H 117 -4.84905 1.50980 -0.79056 *
+ * H 118 1.03621 -5.01908 -0.81543 *
+ * H 119 -3.67358 -4.28968 -1.33546 *
+ * H 120 5.50169 1.04730 -2.01450 *
+ * H 121 3.62674 4.06866 -0.41764 *
+ * H 122 1.19777 -5.56884 -1.42289 *
+ * H 123 -0.06959 5.70865 -0.75549 *
+ * H 124 3.19101 -2.96121 -1.79426 *
+ * H 125 -3.70107 -0.00816 -4.62476 *
+ * H 126 -1.92425 -1.22204 4.82966 *
+ * H 127 -4.21190 -3.05025 1.28057 *
+ * H 128 1.67182 -1.19045 -3.60069 *
+ * H 129 -3.00085 2.86266 4.09576 *
+ * H 130 0.31916 3.75646 -4.36088 *
+ * H 131 -2.41395 0.30213 4.89882 *
+ * H 132 4.89029 -1.65357 0.63439 *
+ * H 133 -1.62275 5.12487 -0.24446 *
+ * H 134 -2.68827 -4.16819 1.53429 *
+ * H 135 -3.74009 2.24271 3.61298 *
+ * H 136 -1.36755 -1.55027 -5.09744 *
+ * H 137 1.14947 -3.54057 4.42913 *
+ * H 138 -3.53144 -0.89597 4.46947 *
+ * H 139 2.12389 -1.71792 5.08402 *
+ * H 140 -4.23898 3.50784 -0.44702 *
+ * H 141 4.67666 -0.65294 -2.54978 *
+ * H 142 -1.86152 -3.55317 3.83758 *
+ * H 143 4.27853 1.37459 1.98712 *
+ * H 144 -3.72941 3.82811 -2.64025 *
+ * H 145 -3.86603 1.14807 -3.31776 *
+ * H 146 3.25404 -4.62615 -1.21397 *
+ * H 147 1.90229 -4.60320 -2.93579 *
+ * H 148 -3.21865 3.00148 -2.94851 *
+ * H 149 5.31210 0.72271 -1.87694 *
+ * H 150 -2.00173 4.10665 3.43145 *
+ * H 151 -2.59933 4.20626 3.32119 *
+ * H 152 -3.58743 -3.97442 0.71652 *
+ * H 153 2.60484 -2.72991 -4.34922 *
+ * H 154 1.42509 5.67449 0.55344 *
+ * H 155 4.72380 -1.78488 -0.56615 *
+ * H 156 -3.52542 -2.15521 -4.00830 *
+ * H 157 -2.38243 -4.88689 2.03357 *
+ * H 158 -2.54311 4.60096 1.50087 *
+ * H 159 3.34181 2.97945 -3.66332 *
+ * H 160 -5.69184 0.58959 -1.44142 *
+ * H 161 -2.95501 -3.27764 2.47184 *
+ * H 162 1.69613 0.44604 -5.00216 *
+ * H 163 -5.69713 0.86212 0.35498 *
+ * H 164 2.90498 -2.10386 -4.40629 *
+ * H 165 -3.94914 -3.05238 -2.22586 *
+ * H 166 -2.48915 5.32585 -0.47072 *
+ * H 167 4.74992 0.53864 -2.77539 *
+ * H 168 -2.53479 -5.18360 -0.05547 *
+ * H 169 0.20776 -1.85870 -5.50775 *
+ * H 170 4.79034 3.17386 0.74391 *
+ * H 171 -5.35235 0.56900 -1.02155 *
+ * H 172 0.19939 -4.93756 3.25626 *
+ * H 173 -1.00993 -4.65752 2.31719 *
+ * H 174 0.08263 4.09182 3.91225 *
+ * H 175 3.55537 4.17933 1.00436 *
+ * H 176 2.77425 -3.86062 -3.43922 *
+ * H 177 4.45294 -2.87602 -1.63120 *
+ * H 178 -0.33866 5.42621 -0.22473 *
+ * H 179 -3.19756 -3.37083 3.14384 *
+ * H 180 -3.06896 3.95346 -2.56588 *
+ * H 181 -2.70413 0.73408 4.80514 *
+ * H 182 0.85054 4.37744 -3.90271 *
+ * H 183 1.71947 3.07505 4.04817 *
+ * H 184 1.42459 -5.28189 1.96386 *
+ * H 185 1.32439 2.75235 -4.21208 *
+ * H 186 4.08816 0.50734 4.03256 *
+ * H 187 -2.70015 4.28130 -0.04836 *
+ * H 188 -0.19210 -5.78501 0.90565 *
+ * H 189 -0.86264 5.84587 -0.15221 *
+ * H 190 -3.72790 -4.22485 -0.73395 *
+ * H 191 0.92130 0.34876 -5.60775 *
+ * H 192 -4.97057 2.03897 1.06787 *
+ * H 193 1.88568 0.09109 -5.13989 *
+ * H 194 0.84426 5.64578 -1.14918 *
+ * H 195 -2.25618 2.68074 4.72436 *
+ * H 196 -1.99600 0.23299 -4.58808 *
+ * H 197 -3.94254 -4.12286 -0.70193 *
+ * H 198 3.49083 -2.14279 3.77528 *
+ * H 199 1.98575 -5.33598 -0.85848 *
+ * H 200 3.48524 1.50946 3.55083 *
+ * O 1 6.35374 -2.74760 -0.38353 *
+ * O 2 1.66125 -4.36723 -2.14299 *
+ * O 3 -6.03373 -0.47782 2.90427 *
+ * O 4 2.56800 2.79523 3.30567 *
+ * O 5 3.11255 -2.88074 -2.49623 *
+ * O 6 4.37622 4.57163 -3.51473 *
+ * O 7 -5.35573 -0.28786 -2.02774 *
+ * O 8 4.67760 -2.44779 -0.54910 *
+ * O 9 -2.44996 -5.34848 -0.70172 *
+ * O 10 -5.13436 3.20145 0.39384 *
+ * O 11 -0.22282 5.41367 -2.77142 *
+ * O 12 3.26964 -6.56661 0.01754 *
+ * O 13 3.75285 -3.78834 -4.19067 *
+ * O 14 -2.07033 -3.59362 -3.11361 *
+ * O 15 -3.69969 2.07392 4.42322 *
+ * O 16 -0.60880 1.55323 4.66492 *
+ * O 17 1.55011 -6.11045 2.17401 *
+ * O 18 -0.88213 3.29142 5.29444 *
+ * O 19 -3.52038 -5.81867 -1.06738 *
+ * O 20 -1.66276 5.79337 2.16503 *
+ * O 21 -3.69321 4.64045 -0.95091 *
+ * O 22 0.04353 -2.28960 5.53874 *
+ * O 23 -3.10212 4.86704 2.25961 *
+ * O 24 -5.77676 0.30741 2.49774 *
+ * O 25 0.83832 0.81838 -5.83036 *
+ * O 26 2.31950 -4.64603 -2.98756 *
+ * O 27 -3.74885 -0.30114 4.21991 *
+ * O 28 -3.67069 -5.02119 -2.15442 *
+ * O 29 -1.49588 -4.80547 -0.30004 *
+ * O 30 5.49533 -1.28909 2.86453 *
+ * O 31 1.34135 0.39193 -6.61492 *
+ * O 32 1.52292 -2.40425 3.50565 *
+ * O 33 -2.37358 -5.29775 -1.60777 *
+ * O 34 1.60756 0.29023 4.97155 *
+ * O 35 3.70132 0.98635 4.36280 *
+ * O 36 -1.68566 -4.80990 1.57161 *
+ * O 37 1.79989 -1.51367 4.28656 *
+ * O 38 4.18629 3.18459 2.38639 *
+ * O 39 0.96815 -5.44455 1.52784 *
+ * O 40 -5.30280 -2.79239 2.53267 *
+ * O 41 2.02366 -3.98527 2.76294 *
+ * O 42 6.44095 0.26744 -1.60103 *
+ * O 43 -3.59413 1.64411 -4.77255 *
+ * O 44 -0.90964 6.07527 1.65731 *
+ * O 45 4.33425 2.90888 -1.83545 *
+ * O 46 0.22027 -6.08649 1.23056 *
+ * O 47 -3.15227 -3.25909 3.73192 *
+ * O 48 0.52176 -4.48502 -3.16433 *
+ * O 49 -4.74279 -3.63010 2.60008 *
+ * O 50 -3.33443 2.73908 -3.49109 *
+ * O 51 2.90246 -4.67738 -1.54822 *
+ * O 52 -0.55088 -2.23567 5.50434 *
+ * O 53 2.43675 6.17368 0.28017 *
+ * O 54 2.44429 -4.04928 3.85616 *
+ * O 55 -1.26502 -0.85354 5.35406 *
+ * O 56 -2.10467 1.01361 5.96841 *
+ * O 57 3.31713 3.40907 2.06110 *
+ * O 58 -3.12579 5.08074 0.48863 *
+ * O 59 3.57200 2.92113 1.98392 *
+ * O 60 -2.15094 3.44597 3.05127 *
+ * O 61 -4.64825 1.40303 1.67867 *
+ * O 62 -3.38708 -1.87830 2.65801 *
+ * O 63 5.38251 0.94091 -0.32212 *
+ * O 64 2.08498 4.35705 2.22094 *
+ * O 65 2.67885 -6.77253 0.23937 *
+ * O 66 -2.09871 1.41231 -4.90821 *
+ * O 67 4.08542 -0.89990 -1.01587 *
+ * O 68 5.08290 -0.63535 1.21251 *
+ * O 69 6.26123 -2.53029 -1.33967 *
+ * O 70 2.04377 -1.99182 -4.36307 *
+ * O 71 -2.68376 4.07086 -0.99159 *
+ * O 72 -1.04974 -5.29538 0.58805 *
+ * O 73 0.49908 3.14615 5.02648 *
+ * O 74 1.26566 1.30675 6.08724 *
+ * O 75 -3.06289 -4.32849 -1.74029 *
+ * O 76 1.66335 3.65530 3.83074 *
+ * O 77 -3.69905 -2.99155 3.65148 *
+ * O 78 -1.23575 3.71041 3.79094 *
+ * O 79 5.22336 0.39498 -3.72593 *
+ * O 80 2.21921 -3.80095 4.79711 *
+ * O 81 1.82846 2.77087 2.19417 *
+ * O 82 2.42463 1.01998 3.77876 *
+ * O 83 6.70845 -2.07975 2.55128 *
+ * O 84 -2.06462 4.44594 2.77298 *
+ * O 85 -4.79504 -1.22212 4.57774 *
+ * O 86 5.01939 4.21748 -1.95454 *
+ * O 87 1.09090 0.81335 -6.14526 *
+ * O 88 -6.25773 -0.45735 2.59163 *
+ * O 89 -4.04696 -2.70977 1.76583 *
+ * O 90 6.39678 -0.54448 -0.40566 *
+ * O 91 1.67884 -5.06097 -0.98630 *
+ * O 92 -2.91680 1.73893 -6.04195 *
+ * O 93 -5.19863 -3.79632 0.18834 *
+ * O 94 2.94061 1.05985 -0.59672 *
+ * O 95 4.86565 -1.55473 1.20653 *
+ * O 96 3.95063 -2.18068 4.42813 *
+ * O 97 3.10985 -3.56967 4.38270 *
+ * O 98 4.36259 -2.74683 0.19877 *
+ * O 99 0.36275 5.96584 -3.10892 *
+ * O 100 0.65096 5.41065 -3.68951 *
+ * *
+ ************************************************************************************
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x MD Data: x
+ x x
+ x time : 0.000000 ps x
+ x x
+ x Potential Energy: -46748.020769 eV x
+ x Kinetic Energy: 15.459491 eV x
+ x Total Energy: -46732.561279 eV x
+ x Hamilt Energy: -46732.388932 eV x
+ x x
+ x Temperature: 400.000000 K x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+================================================================================
+ Starting MD iteration 1 ...
+================================================================================
+
++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
+| Memory Disk |
+| Model and support data 199.7 MB 0.0 MB |
+| Molecular Dynamics requirements 257.7 MB 0.0 MB |
+| ----------------------------- |
+| Approx. total storage required per process 457.4 MB 0.0 MB |
+| |
+| Requirements will fluctuate during execution and may exceed these estimates |
++-----------------------------------------------------------------------------+
+
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x------------------------------------------------------------x
+ x H 1 0.553869 0.284454 0.420401 x
+ x H 2 0.534978 0.249854 0.324156 x
+ x H 3 0.267988 0.528925 0.466023 x
+ x H 4 0.201414 0.471203 0.529555 x
+ x H 5 0.469141 0.149501 0.496871 x
+ x H 6 0.514752 0.154406 0.586776 x
+ x H 7 0.010126 -0.562206 -0.468141 x
+ x H 8 -0.074710 -0.494840 -0.467165 x
+ x H 9 0.478256 0.291445 -0.048819 x
+ x H 10 0.462026 0.351000 -0.136350 x
+ x H 11 -0.058223 -0.165648 0.171813 x
+ x H 12 0.057738 -0.039493 0.230174 x
+ x H 13 0.169399 -0.221077 0.166024 x
+ x H 14 0.157698 -0.320608 0.197677 x
+ x H 15 -0.382945 -0.018018 -0.262203 x
+ x H 16 -0.333671 0.073528 -0.253389 x
+ x H 17 0.053628 -0.425058 0.149357 x
+ x H 18 0.082711 -0.461172 0.242990 x
+ x H 19 0.059357 0.059906 0.483685 x
+ x H 20 0.062135 0.080666 0.378812 x
+ x H 21 0.100287 0.058100 -0.284686 x
+ x H 22 0.037302 0.091816 -0.209739 x
+ x H 23 0.462548 0.077533 0.137480 x
+ x H 24 0.389240 0.041917 0.190014 x
+ x H 25 -0.586476 -0.297943 0.143953 x
+ x H 26 -0.506362 -0.275819 0.200996 x
+ x H 27 0.531146 -0.110914 -0.112505 x
+ x H 28 0.445131 -0.121853 -0.040901 x
+ x H 29 0.229656 0.327767 0.219396 x
+ x H 30 0.150740 0.340884 0.149273 x
+ x H 31 -0.168864 -0.396359 -0.399967 x
+ x H 32 -0.067348 -0.376257 -0.393650 x
+ x H 33 -0.226258 0.439097 0.176461 x
+ x H 34 -0.153847 0.475511 0.232382 x
+ x H 35 0.180126 -0.173667 -0.181339 x
+ x H 36 0.275838 -0.185343 -0.154312 x
+ x H 37 0.047795 -0.219910 -0.404680 x
+ x H 38 0.061216 -0.199843 -0.494565 x
+ x H 39 0.298963 0.493348 -0.208819 x
+ x H 40 0.202085 0.463410 -0.222808 x
+ x H 41 0.277411 0.646675 -0.243474 x
+ x H 42 0.267970 0.657349 -0.143596 x
+ x H 43 0.033455 -0.517275 -0.578345 x
+ x H 44 0.129565 -0.483517 -0.565754 x
+ x H 45 -0.368798 0.064563 -0.580331 x
+ x H 46 -0.431869 0.007744 -0.529278 x
+ x H 47 0.216284 -0.153873 0.591050 x
+ x H 48 0.253307 -0.176258 0.680602 x
+ x H 49 0.239981 0.194616 -0.203946 x
+ x H 50 0.387400 0.140797 -0.274623 x
+ x H 51 0.106971 -0.260755 0.375303 x
+ x H 52 0.012998 -0.310266 0.378955 x
+ x H 53 -0.075853 0.028249 -0.418788 x
+ x H 54 -0.112621 0.118704 -0.444052 x
+ x H 55 -0.113338 0.393172 -0.142232 x
+ x H 56 -0.085263 0.415652 -0.235111 x
+ x H 57 0.105330 0.344379 0.509158 x
+ x H 58 0.095112 0.344710 0.615208 x
+ x H 59 -0.147259 -0.295215 0.489003 x
+ x H 60 -0.125400 -0.193584 0.491612 x
+ x H 61 -0.296616 -0.227436 -0.484655 x
+ x H 62 -0.387053 -0.266675 -0.501008 x
+ x H 63 -0.073394 -0.390265 -0.163433 x
+ x H 64 -0.059596 -0.286714 -0.114418 x
+ x H 65 -0.089587 0.074336 -0.110718 x
+ x H 66 -0.198550 -0.032093 -0.043497 x
+ x H 67 -0.350195 -0.274576 0.195591 x
+ x H 68 -0.404614 -0.362179 0.226856 x
+ x H 69 0.526779 0.254281 -0.277407 x
+ x H 70 0.543370 0.155559 -0.260032 x
+ x H 71 0.404324 -0.001880 0.543811 x
+ x H 72 0.336412 -0.011840 0.459044 x
+ x H 73 -0.501662 0.491878 0.299292 x
+ x H 74 -0.567392 0.407393 0.293994 x
+ x H 75 0.196449 0.067511 0.149401 x
+ x H 76 0.211091 -0.002411 0.227489 x
+ x H 77 -0.284466 0.269557 -0.474842 x
+ x H 78 -0.390363 0.251662 -0.468228 x
+ x H 79 0.512678 0.466523 0.077865 x
+ x H 80 0.494505 0.428266 -0.017931 x
+ x H 81 -0.187124 -0.303022 -0.190072 x
+ x H 82 -0.284770 -0.320673 -0.140576 x
+ x H 83 0.241839 0.294302 -0.177256 x
+ x H 84 0.161121 0.124035 0.023905 x
+ x H 85 -0.001906 0.352363 0.100834 x
+ x H 86 0.042960 0.441261 0.097530 x
+ x H 87 -0.305707 -0.325360 -0.389488 x
+ x H 88 -0.267381 -0.342845 -0.295871 x
+ x H 89 -0.138225 0.272011 -0.430007 x
+ x H 90 -0.152491 0.230756 -0.530556 x
+ x H 91 -0.098566 0.031942 0.401661 x
+ x H 92 -0.082800 0.016142 0.307261 x
+ x H 93 0.276544 0.668229 0.114810 x
+ x H 94 0.297018 0.583178 0.052924 x
+ x H 95 -0.467697 -0.168640 -0.261719 x
+ x H 96 -0.380034 -0.194227 -0.211545 x
+ x H 97 -0.366918 -0.069645 -0.008340 x
+ x H 98 -0.306444 -0.089241 0.073018 x
+ x H 99 -0.182403 -0.621081 -0.340713 x
+ x H 100 -0.096666 -0.601061 -0.397574 x
+ x H 101 0.233863 -0.267873 0.326418 x
+ x H 102 0.282595 -0.262130 0.417324 x
+ x H 103 0.356403 -0.248044 0.540029 x
+ x H 104 0.393249 -0.338278 0.502127 x
+ x H 105 0.089872 -0.056853 -0.149987 x
+ x H 106 0.138765 -0.080398 -0.069594 x
+ x H 107 0.032108 0.237319 0.004529 x
+ x H 108 -0.059702 0.215648 0.046760 x
+ x H 109 0.219701 0.114696 -0.407681 x
+ x H 110 -0.057003 0.173175 -0.098308 x
+ x H 111 0.002336 0.285688 -0.283926 x
+ x H 112 0.095462 0.274806 -0.245076 x
+ x H 113 -0.438398 -0.376215 -0.619481 x
+ x H 114 -0.357249 -0.437078 -0.626427 x
+ x H 115 -0.408552 -0.071948 0.341537 x
+ x H 116 -0.488337 -0.110624 0.289741 x
+ x H 117 0.302824 0.128049 0.122764 x
+ x H 118 0.232077 0.205712 0.126155 x
+ x H 119 -0.516826 0.010138 -0.341152 x
+ x H 120 -0.609179 -0.044452 -0.334654 x
+ x H 121 -0.263513 -0.684224 -0.071944 x
+ x H 122 -0.233609 -0.581106 -0.063198 x
+ x H 123 0.337709 -0.250948 -0.019781 x
+ x H 124 0.295202 -0.150958 -0.004752 x
+ x H 125 0.023427 0.375984 0.351456 x
+ x H 126 0.008571 0.389168 0.245890 x
+ x H 127 -0.395225 -0.420574 -0.322611 x
+ x H 128 -0.477057 -0.436312 -0.251828 x
+ x H 129 0.323694 0.415016 -0.030104 x
+ x H 130 0.286244 0.403245 0.061760 x
+ x H 131 0.025174 -0.466208 -0.006486 x
+ x H 132 -0.062730 -0.441648 0.039890 x
+ x H 133 -0.098402 0.174074 0.347473 x
+ x H 134 -0.083254 0.286138 0.327351 x
+ x H 135 0.392671 -0.675429 0.432051 x
+ x H 136 0.366195 -0.631023 0.525026 x
+ x H 137 -0.015738 -0.014445 0.174666 x
+ x H 138 0.162416 0.175537 -0.059934 x
+ x H 139 0.337826 0.053090 -0.125424 x
+ x H 140 0.405059 -0.002404 -0.067179 x
+ x H 141 -0.523206 -0.268194 0.427892 x
+ x H 142 -0.451687 -0.235029 0.358892 x
+ x H 143 0.028112 0.445308 -0.141432 x
+ x H 144 0.124442 0.426166 -0.089692 x
+ x H 145 0.287982 0.375602 0.381148 x
+ x H 146 0.212007 0.434082 0.351124 x
+ x H 147 -0.277687 -0.632740 0.307371 x
+ x H 148 -0.221707 -0.714403 0.305347 x
+ x H 149 -0.372031 0.196981 -0.043958 x
+ x H 150 -0.297023 0.160237 -0.102292 x
+ x H 151 -0.115020 -0.061195 -0.096402 x
+ x H 152 0.005135 -0.158280 -0.054211 x
+ x H 153 -0.645906 -0.051686 0.321254 x
+ x H 154 -0.632114 -0.137473 0.268725 x
+ x H 155 0.411947 -0.394569 -0.168639 x
+ x H 156 0.508423 -0.395319 -0.132696 x
+ x H 157 -0.641518 -0.355228 0.298024 x
+ x H 158 -0.636696 -0.456881 0.301537 x
+ x H 159 -0.280002 -0.590212 0.456192 x
+ x H 160 -0.186376 -0.565492 0.432868 x
+ x H 161 0.278690 -0.018928 -0.006285 x
+ x H 162 0.219913 -0.060495 0.085847 x
+ x H 163 -0.237255 -0.164197 0.177901 x
+ x H 164 -0.326081 -0.133567 0.227106 x
+ x H 165 -0.043847 0.002809 -0.283992 x
+ x H 166 -0.062762 -0.088548 -0.305824 x
+ x H 167 0.325421 0.431451 0.665554 x
+ x H 168 0.402492 0.488146 0.630864 x
+ x H 169 -0.514523 0.212512 0.085074 x
+ x H 170 -0.567017 0.156120 0.014155 x
+ x H 171 -0.181445 0.141700 -0.201514 x
+ x H 172 -0.245984 0.201222 -0.247965 x
+ x H 173 0.227484 -0.282195 0.627009 x
+ x H 174 0.214988 -0.383566 0.610716 x
+ x H 175 -0.380144 -0.436820 -0.007471 x
+ x H 176 -0.370616 -0.349785 0.039413 x
+ x H 177 0.186550 -0.024860 0.405618 x
+ x H 178 0.237391 -0.116655 0.390861 x
+ x H 179 0.159138 0.287442 0.372186 x
+ x H 180 0.158119 0.207427 0.432331 x
+ x H 181 -0.395944 0.003382 0.090028 x
+ x H 182 -0.435653 -0.032500 0.183920 x
+ x H 183 -0.315140 0.367450 -0.374568 x
+ x H 184 -0.308481 0.464347 -0.346617 x
+ x H 185 -0.177053 -0.424154 0.129430 x
+ x H 186 -0.208529 -0.393319 0.038584 x
+ x H 187 0.307690 0.115048 -0.509431 x
+ x H 188 0.277845 0.223722 -0.517186 x
+ x H 189 -0.402786 0.144155 0.220552 x
+ x H 190 -0.371744 0.247121 0.228640 x
+ x H 191 0.015564 -0.322325 -0.264023 x
+ x H 192 0.080172 -0.339278 -0.335656 x
+ x H 193 -0.063360 -0.209453 0.015778 x
+ x H 194 -0.109541 -0.252527 0.145170 x
+ x H 195 -0.492632 -0.455400 -0.517216 x
+ x H 196 -0.492325 -0.431207 -0.410864 x
+ x H 197 0.561586 0.414216 -0.244285 x
+ x H 198 0.479742 0.394283 -0.292216 x
+ x H 199 0.169089 0.173668 -0.338722 x
+ x H 200 0.290089 0.101461 -0.292377 x
+ x O 1 0.505232 0.285909 0.376410 x
+ x O 2 0.219301 0.529747 0.511765 x
+ x O 3 0.529459 0.155336 0.525207 x
+ x O 4 -0.052122 -0.549251 -0.489890 x
+ x O 5 0.449321 0.344179 -0.071774 x
+ x O 6 -0.005030 -0.052542 0.221951 x
+ x O 7 0.200622 -0.265768 0.193325 x
+ x O 8 -0.389592 0.045516 -0.254308 x
+ x O 9 0.083324 -0.408475 0.200962 x
+ x O 10 0.095408 0.049133 0.429442 x
+ x O 11 0.068777 0.040217 -0.229613 x
+ x O 12 0.402911 0.097930 0.164731 x
+ x O 13 -0.570653 -0.264540 0.198651 x
+ x O 14 0.503995 -0.089803 -0.055063 x
+ x O 15 0.217778 0.317993 0.156998 x
+ x O 16 -0.113154 -0.397285 -0.430204 x
+ x O 17 -0.197930 0.494018 0.190282 x
+ x O 18 0.232761 -0.200283 -0.202161 x
+ x O 19 0.075340 -0.176220 -0.443054 x
+ x O 20 0.259387 0.440655 -0.230789 x
+ x O 21 0.298748 0.622331 -0.184647 x
+ x O 22 0.081923 -0.487013 -0.608688 x
+ x O 23 -0.381612 0.005581 -0.570271 x
+ x O 24 0.269403 -0.171154 0.618938 x
+ x O 25 0.335511 0.117470 -0.243371 x
+ x O 26 0.043496 -0.255555 0.396428 x
+ x O 27 -0.070769 0.075527 -0.460516 x
+ x O 28 -0.072584 0.435538 -0.176188 x
+ x O 29 0.107540 0.380816 0.559298 x
+ x O 30 -0.171932 -0.234908 0.472803 x
+ x O 31 -0.347302 -0.251664 -0.450531 x
+ x O 32 -0.081954 -0.324369 -0.169215 x
+ x O 33 -0.139504 -0.012355 -0.061249 x
+ x O 34 -0.389509 -0.319728 0.178444 x
+ x O 35 0.509858 0.196583 -0.294638 x
+ x O 36 0.377571 0.030038 0.486974 x
+ x O 37 -0.551134 0.458111 0.265355 x
+ x O 38 0.175507 0.003254 0.175669 x
+ x O 39 -0.344532 0.298801 -0.480667 x
+ x O 40 0.538535 0.468390 0.017516 x
+ x O 41 -0.255619 -0.284656 -0.185162 x
+ x O 42 0.198472 0.244855 -0.180047 x
+ x O 43 0.045210 0.386964 0.130163 x
+ x O 44 -0.283139 -0.374879 -0.352001 x
+ x O 45 -0.177382 0.231980 -0.467649 x
+ x O 46 -0.092079 0.061665 0.347521 x
+ x O 47 0.308012 0.646753 0.057981 x
+ x O 48 -0.426128 -0.151376 -0.213658 x
+ x O 49 -0.307602 -0.055452 0.016913 x
+ x O 50 -0.116355 -0.630864 -0.346618 x
+ x O 51 0.239524 -0.232933 0.381806 x
+ x O 52 0.376967 -0.279072 0.484093 x
+ x O 53 0.099737 -0.107431 -0.112459 x
+ x O 54 -0.029623 0.253248 0.001372 x
+ x O 55 -0.064335 0.131600 -0.142377 x
+ x O 56 0.061995 0.275876 -0.301632 x
+ x O 57 -0.419002 -0.432370 -0.639017 x
+ x O 58 -0.428479 -0.125994 0.311011 x
+ x O 59 0.241660 0.141603 0.110807 x
+ x O 60 -0.550199 -0.039859 -0.361496 x
+ x O 61 -0.213331 -0.637153 -0.079487 x
+ x O 62 0.343211 -0.190480 -0.034334 x
+ x O 63 -0.022027 0.375217 0.306542 x
+ x O 64 -0.448469 -0.459922 -0.311511 x
+ x O 65 0.289390 0.448865 0.012365 x
+ x O 66 0.002210 -0.463920 0.048568 x
+ x O 67 -0.125873 0.237853 0.347892 x
+ x O 68 0.344307 -0.650819 0.465494 x
+ x O 69 0.123260 0.165883 -0.011515 x
+ x O 70 0.356545 0.037472 -0.065725 x
+ x O 71 -0.466168 -0.280135 0.400226 x
+ x O 72 0.089337 0.472710 -0.116290 x
+ x O 73 0.244052 0.384582 0.335079 x
+ x O 74 -0.260475 -0.682493 0.270142 x
+ x O 75 -0.315796 0.209142 -0.060599 x
+ x O 76 -0.043623 -0.210959 -0.046859 x
+ x O 77 -0.613095 -0.076394 0.271508 x
+ x O 78 0.473955 -0.420694 -0.176454 x
+ x O 79 -0.671439 -0.404680 0.322757 x
+ x O 80 -0.247758 -0.556040 0.414263 x
+ x O 81 0.236408 -0.066341 0.020171 x
+ x O 82 -0.300054 -0.157905 0.174659 x
+ x O 83 -0.091711 -0.031412 -0.310239 x
+ x O 84 0.379413 0.430254 0.629610 x
+ x O 85 -0.509405 0.193410 0.020368 x
+ x O 86 -0.245975 0.146810 -0.213493 x
+ x O 87 0.213735 -0.338965 0.658441 x
+ x O 88 -0.337878 -0.390095 -0.000318 x
+ x O 89 0.240896 -0.052815 0.385805 x
+ x O 90 0.118524 0.251775 0.405675 x
+ x O 91 -0.429772 0.019342 0.144845 x
+ x O 92 -0.292264 0.404322 -0.323499 x
+ x O 93 -0.159174 -0.385460 0.080723 x
+ x O 94 0.263917 0.161685 -0.507294 x
+ x O 95 -0.420350 0.204822 0.218710 x
+ x O 96 0.024246 -0.317407 -0.328304 x
+ x O 97 -0.103050 -0.187595 0.129727 x
+ x O 98 -0.523542 -0.423322 -0.467472 x
+ x O 99 0.519255 0.367151 -0.248345 x
+ x O 100 0.190827 0.109013 -0.346132 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+ ************************************** Forces **************************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 -4.12928 0.00949 -4.06672 *
+ * H 2 -2.12707 2.70608 4.04541 *
+ * H 3 -4.23004 -0.59085 4.06990 *
+ * H 4 2.05632 4.86396 -1.95567 *
+ * H 5 5.19132 0.53276 2.72952 *
+ * H 6 1.06533 0.24128 -5.39809 *
+ * H 7 -4.83303 1.33616 -1.26136 *
+ * H 8 2.43400 -4.18433 -1.49486 *
+ * H 9 -2.37528 4.35896 -2.36237 *
+ * H 10 -0.56380 -1.00805 5.48003 *
+ * H 11 -3.89237 -2.15902 -3.53097 *
+ * H 12 -5.50742 -0.98696 -0.97452 *
+ * H 13 2.51286 -4.58360 2.56633 *
+ * H 14 2.86347 4.37807 -0.59230 *
+ * H 15 0.03492 5.87278 0.79811 *
+ * H 16 -4.64389 -3.12390 -0.12420 *
+ * H 17 2.57259 0.97676 4.66051 *
+ * H 18 -0.14220 4.45218 -3.95893 *
+ * H 19 2.76163 -0.69190 -5.11500 *
+ * H 20 2.45634 -2.59901 4.74834 *
+ * H 21 -2.74841 -1.07318 4.80472 *
+ * H 22 2.83735 -4.39691 -1.93628 *
+ * H 23 -4.68586 1.43457 2.21541 *
+ * H 24 1.29757 5.00912 -2.30594 *
+ * H 25 1.59648 2.86707 4.78850 *
+ * H 26 -5.44153 0.76184 -0.57083 *
+ * H 27 -2.87033 1.22812 4.55455 *
+ * H 28 4.80479 1.96439 -1.68778 *
+ * H 29 -1.41492 -0.64725 -5.45316 *
+ * H 30 4.93485 -1.63032 0.82794 *
+ * H 31 5.02280 0.20189 -2.05364 *
+ * H 32 -4.50541 -1.72037 -2.72815 *
+ * H 33 2.84501 4.92090 1.47114 *
+ * H 34 -4.16672 1.41155 -3.94877 *
+ * H 35 4.83194 -2.15673 -1.42540 *
+ * H 36 -3.90640 -1.14963 -3.85354 *
+ * H 37 2.46640 3.73680 -3.44951 *
+ * H 38 1.21187 1.86067 4.53379 *
+ * H 39 -3.69346 -4.01684 -1.68156 *
+ * H 40 5.40000 -1.72504 -0.54230 *
+ * H 41 1.42445 -1.76499 4.85517 *
+ * H 42 2.73483 -3.07976 -4.15211 *
+ * H 43 4.37941 2.73047 -2.17612 *
+ * H 44 -4.29608 -0.37738 -3.24232 *
+ * H 45 -1.58762 -5.45702 1.22840 *
+ * H 46 4.58027 0.29779 -3.78100 *
+ * H 47 4.58873 -1.61884 2.89016 *
+ * H 48 1.04388 0.55401 -5.20341 *
+ * H 49 -2.96839 4.17269 1.82591 *
+ * H 50 -4.73573 -1.97605 2.48674 *
+ * H 51 -5.50254 -0.02175 1.72620 *
+ * H 52 3.29855 4.79986 1.42452 *
+ * H 53 0.00272 4.47462 -3.31511 *
+ * H 54 3.65245 -4.15293 -1.18587 *
+ * H 55 3.16688 3.43268 -2.84038 *
+ * H 56 1.00307 1.57749 5.06454 *
+ * H 57 0.11174 2.63413 4.91088 *
+ * H 58 0.77456 2.25789 -4.63406 *
+ * H 59 -1.75090 5.31661 -1.06255 *
+ * H 60 -4.02525 -4.14136 -1.55567 *
+ * H 61 -4.31964 -2.23195 2.84923 *
+ * H 62 3.42760 1.26844 4.10807 *
+ * H 63 -0.55277 5.89504 0.17628 *
+ * H 64 -1.47182 -2.91160 -3.35896 *
+ * H 65 1.75728 4.52230 -1.94409 *
+ * H 66 5.15652 1.38631 -1.77123 *
+ * H 67 -3.52864 -4.24487 -0.88277 *
+ * H 68 1.87692 4.12406 -3.76380 *
+ * H 69 -1.23204 -5.13733 -1.18494 *
+ * H 70 -2.77660 4.05923 -2.99752 *
+ * H 71 -2.15363 1.98383 -4.00727 *
+ * H 72 3.45726 3.30463 2.69438 *
+ * H 73 -4.04966 -3.28830 -2.26378 *
+ * H 74 2.13637 4.91846 -2.09802 *
+ * H 75 -0.72473 -3.55987 1.79192 *
+ * H 76 -3.09839 0.78817 -4.84069 *
+ * H 77 -4.78507 1.82723 -0.41463 *
+ * H 78 4.15430 3.55991 -0.96663 *
+ * H 79 2.10006 0.00709 -5.58892 *
+ * H 80 3.20259 2.68589 2.79162 *
+ * H 81 -4.73611 0.90927 1.10238 *
+ * H 82 3.24983 2.92554 -3.93114 *
+ * H 83 -3.71621 -4.51028 -0.37671 *
+ * H 84 -2.98938 3.82008 -3.03709 *
+ * H 85 4.18458 3.19560 2.27011 *
+ * H 86 -0.29356 -4.60794 2.54021 *
+ * H 87 1.63689 -3.48092 2.81670 *
+ * H 88 -1.48005 -2.35914 -4.60769 *
+ * H 89 -3.03323 -3.03177 -3.44658 *
+ * H 90 -1.61146 0.56742 5.03025 *
+ * H 91 0.71593 2.63400 -5.09474 *
+ * H 92 -0.72243 3.99954 3.91443 *
+ * H 93 2.27570 -2.10499 -4.61377 *
+ * H 94 0.74553 5.66197 0.89392 *
+ * H 95 4.07380 1.13932 4.27576 *
+ * H 96 -4.47404 3.66986 -0.61101 *
+ * H 97 5.07305 0.91292 2.44267 *
+ * H 98 -0.40188 2.60543 -4.77586 *
+ * H 99 5.06413 -0.31728 -0.85205 *
+ * H 100 -2.08567 -2.23790 4.12356 *
+ * H 101 0.86476 2.88515 4.91718 *
+ * H 102 -3.55917 2.18386 -3.37924 *
+ * H 103 1.86386 -2.96728 -4.60813 *
+ * H 104 -1.34396 5.18664 -1.10470 *
+ * H 105 0.93285 -4.26602 3.37585 *
+ * H 106 -3.36195 -2.25666 -3.76074 *
+ * H 107 -5.41459 0.84685 0.04961 *
+ * H 108 3.12019 3.18975 -3.99824 *
+ * H 109 -2.34839 0.03725 4.63482 *
+ * H 110 -0.78985 -4.03755 -3.53306 *
+ * H 111 5.64939 -0.82317 -1.35525 *
+ * H 112 -2.96658 0.16475 -4.70503 *
+ * H 113 1.99952 -4.22613 -1.49446 *
+ * H 114 -5.84019 0.84368 -0.97072 *
+ * H 115 -2.09416 -4.38806 -2.37358 *
+ * H 116 5.06337 -0.94088 2.08439 *
+ * H 117 -4.91779 1.41059 -0.75565 *
+ * H 118 1.00210 -4.99149 -0.90896 *
+ * H 119 -3.62396 -4.36187 -1.34011 *
+ * H 120 5.50050 1.08579 -2.00134 *
+ * H 121 3.67304 4.02893 -0.45532 *
+ * H 122 1.26000 -5.62135 -1.41348 *
+ * H 123 -0.09649 5.70494 -0.74251 *
+ * H 124 3.17539 -3.03613 -1.77365 *
+ * H 125 -3.77066 0.00779 -4.51618 *
+ * H 126 -1.99787 -1.21703 4.84711 *
+ * H 127 -4.29144 -3.01183 1.22562 *
+ * H 128 1.70791 -1.16409 -3.69114 *
+ * H 129 -3.02410 2.89479 4.04643 *
+ * H 130 0.31714 3.79796 -4.33734 *
+ * H 131 -2.34455 0.25743 4.84778 *
+ * H 132 4.91218 -1.60523 0.65718 *
+ * H 133 -1.74712 5.13477 -0.26237 *
+ * H 134 -2.70464 -4.13440 1.55455 *
+ * H 135 -3.80462 2.26942 3.52257 *
+ * H 136 -1.36883 -1.56216 -5.08962 *
+ * H 137 1.21060 -3.53257 4.40058 *
+ * H 138 -3.48267 -0.89068 4.47973 *
+ * H 139 2.19710 -1.75643 5.05354 *
+ * H 140 -4.22891 3.50375 -0.57700 *
+ * H 141 4.69534 -0.64645 -2.57234 *
+ * H 142 -1.81062 -3.57375 3.86347 *
+ * H 143 4.23838 1.45733 1.90367 *
+ * H 144 -3.68678 3.91441 -2.55493 *
+ * H 145 -3.85303 1.16666 -3.34706 *
+ * H 146 3.25566 -4.60619 -1.14448 *
+ * H 147 1.88836 -4.63247 -2.91038 *
+ * H 148 -3.29008 3.01228 -2.82778 *
+ * H 149 5.26418 0.73408 -1.83417 *
+ * H 150 -1.94813 4.17629 3.39579 *
+ * H 151 -2.66263 4.17509 3.31220 *
+ * H 152 -3.55478 -3.97639 0.71947 *
+ * H 153 2.64729 -2.66175 -4.36363 *
+ * H 154 1.45699 5.65329 0.52964 *
+ * H 155 4.83937 -1.78525 -0.60032 *
+ * H 156 -3.57616 -2.19117 -4.01387 *
+ * H 157 -2.38982 -4.86113 2.02797 *
+ * H 158 -2.55569 4.65257 1.51110 *
+ * H 159 3.26349 2.97673 -3.71762 *
+ * H 160 -5.68659 0.63167 -1.44420 *
+ * H 161 -2.95921 -3.25412 2.49957 *
+ * H 162 1.69349 0.48946 -4.98877 *
+ * H 163 -5.70286 0.88360 0.37154 *
+ * H 164 2.90938 -2.16456 -4.39516 *
+ * H 165 -3.94954 -3.07955 -2.21556 *
+ * H 166 -2.53113 5.31111 -0.41083 *
+ * H 167 4.70823 0.41151 -2.85652 *
+ * H 168 -2.48603 -5.19789 -0.03078 *
+ * H 169 0.24930 -1.80335 -5.52970 *
+ * H 170 4.79107 3.19459 0.73454 *
+ * H 171 -5.37177 0.58210 -1.00272 *
+ * H 172 0.18956 -4.95082 3.24966 *
+ * H 173 -1.00169 -4.68380 2.34878 *
+ * H 174 0.07374 4.12525 3.88695 *
+ * H 175 3.52587 4.19997 0.99565 *
+ * H 176 2.77591 -3.88142 -3.43026 *
+ * H 177 4.47239 -2.91613 -1.57792 *
+ * H 178 -0.30432 5.44338 -0.28968 *
+ * H 179 -3.26638 -3.30268 3.11747 *
+ * H 180 -3.16516 3.93915 -2.47977 *
+ * H 181 -2.68562 0.69304 4.85361 *
+ * H 182 0.84952 4.30135 -3.99919 *
+ * H 183 1.72632 3.15203 4.02350 *
+ * H 184 1.37614 -5.32521 1.90412 *
+ * H 185 1.19692 2.79436 -4.22937 *
+ * H 186 4.09173 0.50826 4.03376 *
+ * H 187 -2.66664 4.31107 -0.08091 *
+ * H 188 -0.12753 -5.79704 0.88646 *
+ * H 189 -0.87265 5.83251 -0.09990 *
+ * H 190 -3.63273 -4.35252 -0.77003 *
+ * H 191 0.85915 0.37840 -5.62403 *
+ * H 192 -4.94108 2.02016 1.03402 *
+ * H 193 1.90172 0.21912 -5.12981 *
+ * H 194 0.83702 5.65001 -1.13954 *
+ * H 195 -2.22537 2.68605 4.73912 *
+ * H 196 -2.00344 0.21552 -4.64661 *
+ * H 197 -3.89402 -4.16092 -0.62863 *
+ * H 198 3.43062 -2.21693 3.78887 *
+ * H 199 1.91190 -5.38033 -0.78811 *
+ * H 200 3.46955 1.53960 3.47732 *
+ * O 1 6.42974 -2.79373 -0.36325 *
+ * O 2 1.64132 -4.31751 -2.13331 *
+ * O 3 -6.06998 -0.50491 2.91013 *
+ * O 4 2.53630 2.78163 3.25302 *
+ * O 5 3.12915 -2.92422 -2.58609 *
+ * O 6 4.32035 4.51745 -3.54165 *
+ * O 7 -5.29669 -0.34467 -1.92302 *
+ * O 8 4.62672 -2.48426 -0.61107 *
+ * O 9 -2.38265 -5.23826 -0.67780 *
+ * O 10 -5.30452 3.22462 0.42472 *
+ * O 11 -0.16962 5.44880 -2.77475 *
+ * O 12 3.35026 -6.55770 0.05813 *
+ * O 13 3.81954 -3.74575 -4.24757 *
+ * O 14 -1.99236 -3.47317 -3.02495 *
+ * O 15 -3.73323 1.99108 4.47123 *
+ * O 16 -0.67375 1.51431 4.57805 *
+ * O 17 1.54455 -6.18841 2.27474 *
+ * O 18 -0.83641 3.29462 5.25381 *
+ * O 19 -3.60166 -5.81436 -1.05656 *
+ * O 20 -1.70990 5.78965 2.19040 *
+ * O 21 -3.82145 4.67573 -1.07973 *
+ * O 22 0.01482 -2.30038 5.54657 *
+ * O 23 -3.07172 4.96220 2.35731 *
+ * O 24 -5.83212 0.35762 2.55801 *
+ * O 25 0.82221 0.75508 -5.79412 *
+ * O 26 2.33368 -4.59797 -2.97789 *
+ * O 27 -3.72856 -0.25472 4.27355 *
+ * O 28 -3.67270 -4.97253 -2.11903 *
+ * O 29 -1.33815 -4.64784 -0.24306 *
+ * O 30 5.42019 -1.29176 2.80277 *
+ * O 31 1.33973 0.45327 -6.70836 *
+ * O 32 1.59086 -2.46305 3.52330 *
+ * O 33 -2.25804 -5.27501 -1.57819 *
+ * O 34 1.55543 0.16227 4.88150 *
+ * O 35 3.62361 0.96059 4.22483 *
+ * O 36 -1.62466 -4.94045 1.61733 *
+ * O 37 1.95739 -1.48295 4.35259 *
+ * O 38 4.15135 3.19513 2.36449 *
+ * O 39 0.96242 -5.48146 1.61685 *
+ * O 40 -5.39062 -2.80765 2.49665 *
+ * O 41 2.01584 -4.11927 2.72288 *
+ * O 42 6.56847 0.27551 -1.59037 *
+ * O 43 -3.59956 1.66169 -4.66107 *
+ * O 44 -0.91035 6.17084 1.66271 *
+ * O 45 4.30469 2.83578 -1.81856 *
+ * O 46 0.25199 -6.14139 1.23892 *
+ * O 47 -3.06451 -3.17927 3.65382 *
+ * O 48 0.46055 -4.56466 -3.25869 *
+ * O 49 -4.77188 -3.61649 2.70146 *
+ * O 50 -3.21671 2.73470 -3.43396 *
+ * O 51 2.94416 -4.82399 -1.60394 *
+ * O 52 -0.48400 -2.22312 5.49071 *
+ * O 53 2.49029 6.39137 0.23684 *
+ * O 54 2.49079 -4.07819 3.96623 *
+ * O 55 -1.30529 -0.86575 5.40521 *
+ * O 56 -2.12335 1.06899 5.91063 *
+ * O 57 3.39798 3.56651 2.19234 *
+ * O 58 -3.04212 5.14916 0.50537 *
+ * O 59 3.61935 2.99341 2.03785 *
+ * O 60 -2.19370 3.46056 3.03886 *
+ * O 61 -4.75536 1.46410 1.69480 *
+ * O 62 -3.33501 -1.79090 2.60837 *
+ * O 63 5.54051 0.92696 -0.43093 *
+ * O 64 2.12952 4.29505 2.35619 *
+ * O 65 2.69917 -6.84716 0.25504 *
+ * O 66 -2.21245 1.42809 -4.84829 *
+ * O 67 4.22410 -0.93028 -1.04106 *
+ * O 68 5.11430 -0.65172 1.30787 *
+ * O 69 6.18952 -2.55237 -1.31875 *
+ * O 70 1.96350 -1.93347 -4.20151 *
+ * O 71 -2.72866 4.09661 -1.00832 *
+ * O 72 -1.05307 -5.46599 0.54186 *
+ * O 73 0.49301 3.11094 4.99284 *
+ * O 74 1.33445 1.34894 5.93032 *
+ * O 75 -3.06828 -4.42691 -1.74829 *
+ * O 76 1.62938 3.51956 3.82466 *
+ * O 77 -3.76804 -3.04150 3.70362 *
+ * O 78 -1.25662 3.75558 3.88457 *
+ * O 79 5.20578 0.32501 -3.69348 *
+ * O 80 2.29673 -3.81463 4.84395 *
+ * O 81 1.84128 2.74973 2.15594 *
+ * O 82 2.45066 1.09598 3.75890 *
+ * O 83 6.74799 -2.06560 2.49320 *
+ * O 84 -2.06369 4.58320 2.83563 *
+ * O 85 -4.86722 -1.30842 4.63024 *
+ * O 86 5.03533 4.23678 -1.99582 *
+ * O 87 1.10237 0.79669 -6.16580 *
+ * O 88 -6.24087 -0.42481 2.56486 *
+ * O 89 -4.07964 -2.67632 1.79416 *
+ * O 90 6.56433 -0.53961 -0.47819 *
+ * O 91 1.68763 -4.94060 -0.90296 *
+ * O 92 -2.86113 1.72516 -5.94711 *
+ * O 93 -5.06848 -3.83664 0.20993 *
+ * O 94 2.84287 1.03210 -0.52921 *
+ * O 95 4.75403 -1.43735 1.13154 *
+ * O 96 4.00500 -2.22215 4.50604 *
+ * O 97 3.10034 -3.61675 4.44773 *
+ * O 98 4.33243 -2.73342 0.21430 *
+ * O 99 0.38199 6.07279 -3.22266 *
+ * O 100 0.81754 5.45524 -3.70160 *
+ * *
+ ************************************************************************************
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x MD Data: x
+ x x
+ x time : 0.000500 ps x
+ x x
+ x Potential Energy: -46755.732068 eV x
+ x Kinetic Energy: 21.780435 eV x
+ x Total Energy: -46733.951633 eV x
+ x Hamilt Energy: -46732.380357 eV x
+ x x
+ x Temperature: 563.548574 K x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+--------------------------------------------------------------------------------
+ ... finished MD iteration 1
+
+================================================================================
+ Starting MD iteration 2 ...
+================================================================================
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x------------------------------------------------------------x
+ x H 1 0.553078 0.284175 0.420017 x
+ x H 2 0.535007 0.250431 0.325528 x
+ x H 3 0.267177 0.529178 0.466274 x
+ x H 4 0.201345 0.472269 0.529050 x
+ x H 5 0.469611 0.149289 0.497339 x
+ x H 6 0.514978 0.154535 0.585478 x
+ x H 7 0.009537 -0.562101 -0.468208 x
+ x H 8 -0.074858 -0.494995 -0.467761 x
+ x H 9 0.478698 0.292373 -0.049555 x
+ x H 10 0.461894 0.350709 -0.135772 x
+ x H 11 -0.058342 -0.166027 0.171862 x
+ x H 12 0.056653 -0.039935 0.229676 x
+ x H 13 0.169892 -0.222534 0.167206 x
+ x H 14 0.157717 -0.320716 0.197818 x
+ x H 15 -0.383007 -0.017513 -0.261923 x
+ x H 16 -0.334167 0.073008 -0.254392 x
+ x H 17 0.054703 -0.424160 0.150298 x
+ x H 18 0.082866 -0.460394 0.242231 x
+ x H 19 0.059254 0.058918 0.482049 x
+ x H 20 0.061669 0.080921 0.379624 x
+ x H 21 0.100507 0.058272 -0.284631 x
+ x H 22 0.037959 0.091262 -0.210014 x
+ x H 23 0.461440 0.077660 0.138029 x
+ x H 24 0.389644 0.043232 0.190161 x
+ x H 25 -0.585891 -0.297119 0.144984 x
+ x H 26 -0.506796 -0.275477 0.200603 x
+ x H 27 0.531191 -0.110115 -0.111641 x
+ x H 28 0.445790 -0.121311 -0.040597 x
+ x H 29 0.229611 0.327090 0.218651 x
+ x H 30 0.151594 0.340456 0.149888 x
+ x H 31 -0.168728 -0.396396 -0.400814 x
+ x H 32 -0.068612 -0.376248 -0.394098 x
+ x H 33 -0.226173 0.439585 0.177462 x
+ x H 34 -0.154471 0.475228 0.231290 x
+ x H 35 0.181436 -0.174333 -0.182179 x
+ x H 36 0.275125 -0.185525 -0.155289 x
+ x H 37 0.048169 -0.218864 -0.405703 x
+ x H 38 0.060672 -0.199443 -0.493873 x
+ x H 39 0.298521 0.492776 -0.209024 x
+ x H 40 0.202154 0.463297 -0.222456 x
+ x H 41 0.277702 0.646263 -0.242612 x
+ x H 42 0.268030 0.656567 -0.145074 x
+ x H 43 0.033910 -0.516635 -0.578736 x
+ x H 44 0.128762 -0.484191 -0.566514 x
+ x H 45 -0.368980 0.063899 -0.580139 x
+ x H 46 -0.430876 0.008348 -0.529409 x
+ x H 47 0.216927 -0.154339 0.591810 x
+ x H 48 0.253404 -0.175944 0.679782 x
+ x H 49 0.240340 0.195065 -0.203375 x
+ x H 50 0.386509 0.140010 -0.274554 x
+ x H 51 0.105799 -0.260949 0.376236 x
+ x H 52 0.013024 -0.309843 0.378565 x
+ x H 53 -0.076110 0.029526 -0.419128 x
+ x H 54 -0.111088 0.117997 -0.444175 x
+ x H 55 -0.112754 0.394035 -0.142264 x
+ x H 56 -0.085504 0.416598 -0.233867 x
+ x H 57 0.105899 0.345178 0.510546 x
+ x H 58 0.095511 0.345103 0.615192 x
+ x H 59 -0.148009 -0.294201 0.488394 x
+ x H 60 -0.126175 -0.193890 0.491380 x
+ x H 61 -0.297700 -0.228094 -0.484115 x
+ x H 62 -0.385624 -0.266304 -0.499911 x
+ x H 63 -0.073350 -0.389515 -0.163654 x
+ x H 64 -0.059149 -0.287640 -0.114666 x
+ x H 65 -0.090144 0.074522 -0.110827 x
+ x H 66 -0.198038 -0.032236 -0.043410 x
+ x H 67 -0.350959 -0.276083 0.195003 x
+ x H 68 -0.404795 -0.361411 0.225834 x
+ x H 69 0.526175 0.253600 -0.277625 x
+ x H 70 0.542711 0.156030 -0.261152 x
+ x H 71 0.404134 -0.001640 0.543244 x
+ x H 72 0.337492 -0.012041 0.459732 x
+ x H 73 -0.502437 0.491028 0.298753 x
+ x H 74 -0.566003 0.408880 0.293615 x
+ x H 75 0.196430 0.067035 0.149205 x
+ x H 76 0.210560 -0.001642 0.226261 x
+ x H 77 -0.285262 0.269867 -0.474682 x
+ x H 78 -0.389690 0.252229 -0.467699 x
+ x H 79 0.512674 0.466370 0.075961 x
+ x H 80 0.495016 0.428881 -0.017562 x
+ x H 81 -0.187370 -0.303551 -0.190856 x
+ x H 82 -0.283653 -0.320672 -0.141589 x
+ x H 83 0.241409 0.293259 -0.177364 x
+ x H 84 0.160609 0.124729 0.023470 x
+ x H 85 -0.001801 0.353262 0.100989 x
+ x H 86 0.043148 0.440838 0.098314 x
+ x H 87 -0.305424 -0.325735 -0.388865 x
+ x H 88 -0.267932 -0.343263 -0.297117 x
+ x H 89 -0.138423 0.271057 -0.430500 x
+ x H 90 -0.153100 0.230792 -0.530281 x
+ x H 91 -0.098026 0.032756 0.400321 x
+ x H 92 -0.082867 0.016703 0.308404 x
+ x H 93 0.277847 0.668362 0.114537 x
+ x H 94 0.297181 0.584052 0.052487 x
+ x H 95 -0.466925 -0.168313 -0.261375 x
+ x H 96 -0.381204 -0.193588 -0.211904 x
+ x H 97 -0.365942 -0.069022 -0.007063 x
+ x H 98 -0.306489 -0.088724 0.072180 x
+ x H 99 -0.181641 -0.620797 -0.341026 x
+ x H 100 -0.096062 -0.601474 -0.396538 x
+ x H 101 0.233841 -0.267720 0.327043 x
+ x H 102 0.281860 -0.261458 0.415767 x
+ x H 103 0.356346 -0.248446 0.539861 x
+ x H 104 0.393483 -0.337163 0.501428 x
+ x H 105 0.090373 -0.057707 -0.149086 x
+ x H 106 0.137927 -0.079891 -0.070886 x
+ x H 107 0.031453 0.236929 0.004750 x
+ x H 108 -0.058974 0.216307 0.046914 x
+ x H 109 0.219962 0.114579 -0.406671 x
+ x H 110 -0.057115 0.172166 -0.098154 x
+ x H 111 0.002966 0.285157 -0.284666 x
+ x H 112 0.094527 0.275486 -0.246284 x
+ x H 113 -0.437776 -0.376564 -0.619440 x
+ x H 114 -0.359454 -0.436031 -0.626227 x
+ x H 115 -0.408452 -0.073465 0.341216 x
+ x H 116 -0.487279 -0.109945 0.290067 x
+ x H 117 0.301526 0.129029 0.122079 x
+ x H 118 0.232266 0.204959 0.126985 x
+ x H 119 -0.517554 0.010562 -0.341283 x
+ x H 120 -0.607880 -0.044543 -0.335328 x
+ x H 121 -0.263233 -0.683405 -0.071961 x
+ x H 122 -0.233901 -0.581414 -0.063772 x
+ x H 123 0.337835 -0.249897 -0.019817 x
+ x H 124 0.296055 -0.151151 -0.005231 x
+ x H 125 0.022760 0.375746 0.349445 x
+ x H 126 0.008545 0.388785 0.247049 x
+ x H 127 -0.395715 -0.421875 -0.321705 x
+ x H 128 -0.476533 -0.437153 -0.252339 x
+ x H 129 0.323439 0.415262 -0.029113 x
+ x H 130 0.286284 0.403724 0.060712 x
+ x H 131 0.024224 -0.465764 -0.005393 x
+ x H 132 -0.062288 -0.442347 0.039780 x
+ x H 133 -0.097838 0.175450 0.347871 x
+ x H 134 -0.083331 0.285778 0.327501 x
+ x H 135 0.392913 -0.675360 0.433297 x
+ x H 136 0.366021 -0.630925 0.524758 x
+ x H 137 -0.016005 -0.015004 0.175503 x
+ x H 138 0.161207 0.175308 -0.058995 x
+ x H 139 0.338081 0.052993 -0.124414 x
+ x H 140 0.404408 -0.001559 -0.066506 x
+ x H 141 -0.522192 -0.268558 0.427418 x
+ x H 142 -0.452424 -0.235538 0.359223 x
+ x H 143 0.028153 0.444720 -0.140950 x
+ x H 144 0.123724 0.426210 -0.091019 x
+ x H 145 0.287363 0.375628 0.380964 x
+ x H 146 0.212601 0.433204 0.350320 x
+ x H 147 -0.277183 -0.633520 0.306703 x
+ x H 148 -0.221828 -0.713736 0.304043 x
+ x H 149 -0.370957 0.197239 -0.044404 x
+ x H 150 -0.297507 0.160220 -0.101495 x
+ x H 151 -0.114815 -0.060717 -0.095853 x
+ x H 152 0.004724 -0.158099 -0.053918 x
+ x H 153 -0.645764 -0.052619 0.320434 x
+ x H 154 -0.631977 -0.136117 0.268843 x
+ x H 155 0.413562 -0.395633 -0.168289 x
+ x H 156 0.508457 -0.395385 -0.132968 x
+ x H 157 -0.642083 -0.356712 0.298550 x
+ x H 158 -0.637721 -0.455714 0.302075 x
+ x H 159 -0.278850 -0.589801 0.455924 x
+ x H 160 -0.187852 -0.565765 0.432128 x
+ x H 161 0.278577 -0.019366 -0.006119 x
+ x H 162 0.220162 -0.060713 0.085721 x
+ x H 163 -0.238570 -0.164039 0.177959 x
+ x H 164 -0.325464 -0.133332 0.226122 x
+ x H 165 -0.045044 0.002265 -0.284542 x
+ x H 166 -0.062684 -0.087814 -0.306343 x
+ x H 167 0.326801 0.432389 0.665568 x
+ x H 168 0.401826 0.487422 0.630526 x
+ x H 169 -0.514666 0.211572 0.083470 x
+ x H 170 -0.565959 0.156718 0.014203 x
+ x H 171 -0.182472 0.141732 -0.201868 x
+ x H 172 -0.245814 0.201168 -0.247609 x
+ x H 173 0.227022 -0.283167 0.627288 x
+ x H 174 0.214954 -0.383087 0.611459 x
+ x H 175 -0.378977 -0.436087 -0.007237 x
+ x H 176 -0.370076 -0.350421 0.038528 x
+ x H 177 0.187382 -0.025348 0.404685 x
+ x H 178 0.236999 -0.115466 0.391345 x
+ x H 179 0.158546 0.286480 0.372961 x
+ x H 180 0.157834 0.208253 0.431245 x
+ x H 181 -0.396468 0.003696 0.090459 x
+ x H 182 -0.435147 -0.031054 0.183730 x
+ x H 183 -0.314963 0.367721 -0.373325 x
+ x H 184 -0.308053 0.463926 -0.345985 x
+ x H 185 -0.175981 -0.424378 0.128977 x
+ x H 186 -0.208053 -0.393374 0.039139 x
+ x H 187 0.307136 0.115565 -0.509318 x
+ x H 188 0.277542 0.223805 -0.517081 x
+ x H 189 -0.402434 0.145598 0.220170 x
+ x H 190 -0.373382 0.246856 0.228813 x
+ x H 191 0.016146 -0.322574 -0.265273 x
+ x H 192 0.078976 -0.338889 -0.335412 x
+ x H 193 -0.063289 -0.210387 0.015283 x
+ x H 194 -0.109535 -0.251422 0.144721 x
+ x H 195 -0.493127 -0.455343 -0.516805 x
+ x H 196 -0.492856 -0.431042 -0.411915 x
+ x H 197 0.560954 0.413955 -0.244749 x
+ x H 198 0.480722 0.394375 -0.291617 x
+ x H 199 0.170182 0.173344 -0.339315 x
+ x H 200 0.289637 0.101099 -0.292229 x
+ x O 1 0.505204 0.285754 0.376364 x
+ x O 2 0.219146 0.529788 0.511730 x
+ x O 3 0.529459 0.155312 0.525249 x
+ x O 4 -0.052147 -0.549166 -0.489775 x
+ x O 5 0.449572 0.344106 -0.071892 x
+ x O 6 -0.004905 -0.052508 0.221891 x
+ x O 7 0.200424 -0.265694 0.193195 x
+ x O 8 -0.389437 0.045365 -0.254430 x
+ x O 9 0.083412 -0.408566 0.200937 x
+ x O 10 0.095329 0.049138 0.429414 x
+ x O 11 0.068885 0.040219 -0.229700 x
+ x O 12 0.402832 0.097721 0.164798 x
+ x O 13 -0.570725 -0.264632 0.198593 x
+ x O 14 0.503998 -0.089862 -0.055129 x
+ x O 15 0.217776 0.318030 0.157021 x
+ x O 16 -0.113163 -0.397066 -0.430075 x
+ x O 17 -0.197942 0.493812 0.190041 x
+ x O 18 0.232695 -0.200147 -0.202274 x
+ x O 19 0.075312 -0.176330 -0.443001 x
+ x O 20 0.259502 0.440727 -0.230714 x
+ x O 21 0.298809 0.622306 -0.184609 x
+ x O 22 0.081916 -0.487158 -0.608658 x
+ x O 23 -0.381672 0.005633 -0.570322 x
+ x O 24 0.269524 -0.171303 0.618944 x
+ x O 25 0.335545 0.117476 -0.243464 x
+ x O 26 0.043672 -0.255748 0.396295 x
+ x O 27 -0.070787 0.075513 -0.460409 x
+ x O 28 -0.072562 0.435763 -0.176067 x
+ x O 29 0.107346 0.380534 0.559353 x
+ x O 30 -0.171891 -0.234962 0.472874 x
+ x O 31 -0.347399 -0.251846 -0.450616 x
+ x O 32 -0.081940 -0.324453 -0.169221 x
+ x O 33 -0.139707 -0.012444 -0.061124 x
+ x O 34 -0.389403 -0.319379 0.178523 x
+ x O 35 0.509674 0.196447 -0.294407 x
+ x O 36 0.377361 0.029971 0.486917 x
+ x O 37 -0.551053 0.458144 0.265407 x
+ x O 38 0.175642 0.003472 0.175564 x
+ x O 39 -0.344493 0.298844 -0.480643 x
+ x O 40 0.538420 0.468269 0.017513 x
+ x O 41 -0.255441 -0.284560 -0.185054 x
+ x O 42 0.198523 0.244858 -0.180103 x
+ x O 43 0.045121 0.387179 0.129809 x
+ x O 44 -0.283261 -0.374898 -0.351940 x
+ x O 45 -0.177604 0.232214 -0.467615 x
+ x O 46 -0.092184 0.061672 0.347525 x
+ x O 47 0.308091 0.646800 0.058012 x
+ x O 48 -0.425997 -0.151300 -0.213634 x
+ x O 49 -0.307725 -0.055518 0.016756 x
+ x O 50 -0.116410 -0.630962 -0.346662 x
+ x O 51 0.239680 -0.232674 0.381847 x
+ x O 52 0.376868 -0.279137 0.484086 x
+ x O 53 0.099756 -0.107453 -0.112347 x
+ x O 54 -0.029614 0.253087 0.001444 x
+ x O 55 -0.064289 0.131509 -0.142253 x
+ x O 56 0.062170 0.275916 -0.301518 x
+ x O 57 -0.419009 -0.432288 -0.639051 x
+ x O 58 -0.428561 -0.125869 0.311138 x
+ x O 59 0.241722 0.141460 0.110882 x
+ x O 60 -0.550185 -0.039759 -0.361449 x
+ x O 61 -0.213371 -0.637269 -0.079689 x
+ x O 62 0.343157 -0.190466 -0.034235 x
+ x O 63 -0.021890 0.375317 0.306674 x
+ x O 64 -0.448428 -0.459892 -0.311538 x
+ x O 65 0.289445 0.448739 0.012345 x
+ x O 66 0.002246 -0.463920 0.048388 x
+ x O 67 -0.125836 0.237849 0.348012 x
+ x O 68 0.344502 -0.650672 0.465759 x
+ x O 69 0.123379 0.165995 -0.011543 x
+ x O 70 0.356812 0.037565 -0.065855 x
+ x O 71 -0.466246 -0.280192 0.400287 x
+ x O 72 0.089338 0.472635 -0.116353 x
+ x O 73 0.244000 0.384533 0.335116 x
+ x O 74 -0.260649 -0.682472 0.270337 x
+ x O 75 -0.315756 0.209251 -0.060606 x
+ x O 76 -0.043760 -0.210795 -0.046705 x
+ x O 77 -0.613155 -0.076389 0.271510 x
+ x O 78 0.473986 -0.420721 -0.176362 x
+ x O 79 -0.671362 -0.404669 0.322650 x
+ x O 80 -0.247713 -0.556260 0.414297 x
+ x O 81 0.236482 -0.066251 0.020210 x
+ x O 82 -0.300126 -0.157837 0.174839 x
+ x O 83 -0.091748 -0.031529 -0.310061 x
+ x O 84 0.379198 0.430239 0.629774 x
+ x O 85 -0.509349 0.193565 0.020407 x
+ x O 86 -0.245840 0.146871 -0.213395 x
+ x O 87 0.213653 -0.338758 0.658399 x
+ x O 88 -0.337870 -0.390196 -0.000352 x
+ x O 89 0.240884 -0.053134 0.385808 x
+ x O 90 0.118420 0.251945 0.405794 x
+ x O 91 -0.429667 0.019255 0.144753 x
+ x O 92 -0.292422 0.404229 -0.323513 x
+ x O 93 -0.159278 -0.385425 0.080543 x
+ x O 94 0.264021 0.161542 -0.507428 x
+ x O 95 -0.420066 0.204640 0.218882 x
+ x O 96 0.024135 -0.317498 -0.328199 x
+ x O 97 -0.103139 -0.187543 0.129602 x
+ x O 98 -0.523557 -0.423472 -0.467525 x
+ x O 99 0.519288 0.367226 -0.248293 x
+ x O 100 0.190813 0.109059 -0.346146 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+ ************************************** Forces **************************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 -4.12505 0.03681 -4.07103 *
+ * H 2 -2.24262 2.74487 4.06376 *
+ * H 3 -4.24232 -0.62280 4.09797 *
+ * H 4 2.09770 4.83536 -1.94667 *
+ * H 5 5.21926 0.55405 2.70528 *
+ * H 6 1.06701 0.21987 -5.35860 *
+ * H 7 -4.87195 1.39306 -1.27447 *
+ * H 8 2.49556 -4.21203 -1.42664 *
+ * H 9 -2.44937 4.35957 -2.34793 *
+ * H 10 -0.55439 -0.99356 5.50775 *
+ * H 11 -3.90838 -2.11128 -3.57041 *
+ * H 12 -5.50658 -0.96219 -0.94558 *
+ * H 13 2.40905 -4.41159 2.39752 *
+ * H 14 2.86219 4.40921 -0.61701 *
+ * H 15 0.05443 5.88046 0.75616 *
+ * H 16 -4.62666 -3.12747 -0.03028 *
+ * H 17 2.49352 0.86577 4.63248 *
+ * H 18 -0.15663 4.46683 -3.99664 *
+ * H 19 2.86722 -0.64312 -5.04599 *
+ * H 20 2.53984 -2.66487 4.68611 *
+ * H 21 -2.77405 -1.10038 4.80814 *
+ * H 22 2.82058 -4.38834 -1.94258 *
+ * H 23 -4.72693 1.47809 2.22784 *
+ * H 24 1.25827 4.92035 -2.34046 *
+ * H 25 1.56772 2.86186 4.79198 *
+ * H 26 -5.46734 0.74760 -0.52174 *
+ * H 27 -2.97358 1.15810 4.58151 *
+ * H 28 4.84495 1.93830 -1.79320 *
+ * H 29 -1.41987 -0.58428 -5.46110 *
+ * H 30 5.02846 -1.65110 0.79813 *
+ * H 31 5.09067 0.23102 -1.97932 *
+ * H 32 -4.46584 -1.72553 -2.70297 *
+ * H 33 2.82645 4.91394 1.32478 *
+ * H 34 -4.14363 1.47662 -3.88709 *
+ * H 35 4.77943 -2.13225 -1.38530 *
+ * H 36 -3.94816 -1.14995 -3.87776 *
+ * H 37 2.48244 3.72534 -3.38190 *
+ * H 38 1.26066 1.82727 4.40418 *
+ * H 39 -3.70467 -4.04772 -1.68498 *
+ * H 40 5.41121 -1.71213 -0.56638 *
+ * H 41 1.47077 -1.80465 4.88806 *
+ * H 42 2.75733 -3.04108 -3.97548 *
+ * H 43 4.40087 2.69005 -2.18683 *
+ * H 44 -4.31824 -0.32586 -3.25433 *
+ * H 45 -1.54954 -5.39945 1.19762 *
+ * H 46 4.53425 0.21570 -3.82014 *
+ * H 47 4.59576 -1.59662 2.80766 *
+ * H 48 1.10063 0.50252 -5.21164 *
+ * H 49 -3.05148 4.14739 1.78839 *
+ * H 50 -4.73829 -1.94042 2.50174 *
+ * H 51 -5.55677 -0.03000 1.66665 *
+ * H 52 3.34440 4.77696 1.45405 *
+ * H 53 0.05001 4.41037 -3.35580 *
+ * H 54 3.55565 -4.13434 -1.18983 *
+ * H 55 3.17837 3.43666 -2.88580 *
+ * H 56 1.04875 1.53432 5.05344 *
+ * H 57 0.02502 2.53978 4.85973 *
+ * H 58 0.74263 2.22609 -4.73026 *
+ * H 59 -1.70285 5.37918 -1.04299 *
+ * H 60 -3.99654 -4.19017 -1.54459 *
+ * H 61 -4.30499 -2.21348 2.87243 *
+ * H 62 3.37906 1.25081 4.18373 *
+ * H 63 -0.55826 5.90600 0.18192 *
+ * H 64 -1.55825 -2.90558 -3.45275 *
+ * H 65 1.82426 4.51751 -1.95600 *
+ * H 66 5.15204 1.40085 -1.80052 *
+ * H 67 -3.49540 -4.15714 -0.79345 *
+ * H 68 1.95726 4.17495 -3.73590 *
+ * H 69 -1.18107 -5.16492 -1.13408 *
+ * H 70 -2.75102 4.09424 -2.88455 *
+ * H 71 -2.18489 2.01156 -4.05877 *
+ * H 72 3.42306 3.40236 2.66598 *
+ * H 73 -4.11125 -3.26690 -2.31716 *
+ * H 74 1.99440 4.74408 -2.07196 *
+ * H 75 -0.76302 -3.64090 1.84952 *
+ * H 76 -3.07140 0.73741 -4.78179 *
+ * H 77 -4.81432 1.86017 -0.42982 *
+ * H 78 4.16244 3.58852 -1.03205 *
+ * H 79 2.15227 0.02113 -5.52884 *
+ * H 80 3.26153 2.74191 2.82898 *
+ * H 81 -4.76565 0.98921 1.17202 *
+ * H 82 3.18063 2.98340 -3.89683 *
+ * H 83 -3.74133 -4.47862 -0.35893 *
+ * H 84 -3.00245 3.83393 -3.06873 *
+ * H 85 4.22157 3.17354 2.25097 *
+ * H 86 -0.30810 -4.63766 2.46950 *
+ * H 87 1.64720 -3.57079 2.82950 *
+ * H 88 -1.45997 -2.41683 -4.61889 *
+ * H 89 -3.10308 -2.99709 -3.49155 *
+ * H 90 -1.58379 0.58995 5.07553 *
+ * H 91 0.65372 2.57809 -4.99467 *
+ * H 92 -0.73192 3.99891 3.79296 *
+ * H 93 2.20201 -2.19303 -4.66742 *
+ * H 94 0.73327 5.66191 0.97939 *
+ * H 95 4.05264 1.15688 4.29973 *
+ * H 96 -4.38093 3.68155 -0.56505 *
+ * H 97 5.12344 0.88563 2.36266 *
+ * H 98 -0.39298 2.62091 -4.79920 *
+ * H 99 5.13029 -0.36496 -0.85722 *
+ * H 100 -2.20857 -2.22298 4.06360 *
+ * H 101 0.86597 2.94372 4.90186 *
+ * H 102 -3.57716 2.20691 -3.27202 *
+ * H 103 1.88099 -2.97595 -4.63468 *
+ * H 104 -1.42722 5.17674 -1.04770 *
+ * H 105 0.84551 -4.28965 3.29987 *
+ * H 106 -3.33463 -2.41418 -3.64697 *
+ * H 107 -5.38741 0.91375 0.01454 *
+ * H 108 3.06532 3.16652 -4.06453 *
+ * H 109 -2.42449 0.00383 4.63838 *
+ * H 110 -0.77810 -3.94087 -3.56721 *
+ * H 111 5.64300 -0.77514 -1.25799 *
+ * H 112 -2.98935 0.10634 -4.72540 *
+ * H 113 1.89400 -4.27824 -1.54323 *
+ * H 114 -5.69662 0.71409 -1.03120 *
+ * H 115 -2.16576 -4.35911 -2.41961 *
+ * H 116 5.05695 -1.02108 2.10454 *
+ * H 117 -4.96920 1.31739 -0.72844 *
+ * H 118 0.97580 -5.00645 -1.02974 *
+ * H 119 -3.57566 -4.44111 -1.34119 *
+ * H 120 5.48717 1.11891 -1.98198 *
+ * H 121 3.74666 4.01495 -0.49383 *
+ * H 122 1.31546 -5.57684 -1.38189 *
+ * H 123 -0.12562 5.65832 -0.72768 *
+ * H 124 3.20089 -3.16109 -1.77121 *
+ * H 125 -3.80415 0.02920 -4.36874 *
+ * H 126 -2.08927 -1.20189 4.90025 *
+ * H 127 -4.39620 -2.99314 1.17717 *
+ * H 128 1.78724 -1.15986 -3.83502 *
+ * H 129 -3.03600 2.92342 3.98199 *
+ * H 130 0.31221 3.84478 -4.30996 *
+ * H 131 -2.20287 0.21024 4.66503 *
+ * H 132 4.99060 -1.58342 0.66913 *
+ * H 133 -1.86265 5.17897 -0.28814 *
+ * H 134 -2.75739 -4.14207 1.58692 *
+ * H 135 -3.86782 2.29922 3.40157 *
+ * H 136 -1.37824 -1.59540 -5.10576 *
+ * H 137 1.25185 -3.49355 4.32823 *
+ * H 138 -3.40282 -0.87419 4.45116 *
+ * H 139 2.26228 -1.79714 5.02613 *
+ * H 140 -4.20321 3.48670 -0.70944 *
+ * H 141 4.70781 -0.63351 -2.58447 *
+ * H 142 -1.76056 -3.58808 3.87626 *
+ * H 143 4.26656 1.55714 1.84970 *
+ * H 144 -3.63153 3.97305 -2.45812 *
+ * H 145 -3.84783 1.18205 -3.40518 *
+ * H 146 3.19573 -4.50810 -1.05353 *
+ * H 147 1.85776 -4.63957 -2.89004 *
+ * H 148 -3.33241 2.99049 -2.68759 *
+ * H 149 5.11939 0.72297 -1.76000 *
+ * H 150 -1.89935 4.25578 3.38203 *
+ * H 151 -2.73009 4.14195 3.30210 *
+ * H 152 -3.56379 -4.01521 0.74729 *
+ * H 153 2.69077 -2.58032 -4.36671 *
+ * H 154 1.48659 5.59712 0.49162 *
+ * H 155 4.96055 -1.77606 -0.63042 *
+ * H 156 -3.59784 -2.20265 -3.98209 *
+ * H 157 -2.36172 -4.78119 1.99973 *
+ * H 158 -2.56781 4.70633 1.51702 *
+ * H 159 3.16386 2.96008 -3.73905 *
+ * H 160 -5.64488 0.67064 -1.41040 *
+ * H 161 -3.01232 -3.25668 2.56397 *
+ * H 162 1.70467 0.52116 -5.02397 *
+ * H 163 -5.68692 0.90086 0.38752 *
+ * H 164 2.90804 -2.22349 -4.35871 *
+ * H 165 -3.94236 -3.07781 -2.18055 *
+ * H 166 -2.58015 5.27847 -0.34409 *
+ * H 167 4.65182 0.26576 -2.94620 *
+ * H 168 -2.42370 -5.18132 -0.00024 *
+ * H 169 0.29669 -1.71336 -5.55083 *
+ * H 170 4.80449 3.22118 0.72495 *
+ * H 171 -5.37655 0.59494 -0.98759 *
+ * H 172 0.17973 -4.96110 3.24080 *
+ * H 173 -0.99923 -4.72946 2.37562 *
+ * H 174 0.06061 4.15973 3.87229 *
+ * H 175 3.48100 4.19408 0.97003 *
+ * H 176 2.77445 -3.89270 -3.40845 *
+ * H 177 4.49606 -2.95621 -1.52299 *
+ * H 178 -0.27485 5.45773 -0.34800 *
+ * H 179 -3.31272 -3.22001 3.07172 *
+ * H 180 -3.25499 3.91864 -2.38225 *
+ * H 181 -2.67730 0.65696 4.91818 *
+ * H 182 0.84584 4.22336 -4.09381 *
+ * H 183 1.74244 3.23218 4.01994 *
+ * H 184 1.31925 -5.37763 1.84099 *
+ * H 185 1.07055 2.86168 -4.26159 *
+ * H 186 4.10252 0.51157 4.02925 *
+ * H 187 -2.66666 4.36829 -0.11288 *
+ * H 188 -0.05802 -5.82901 0.86050 *
+ * H 189 -0.86722 5.79531 -0.03499 *
+ * H 190 -3.52186 -4.48447 -0.81800 *
+ * H 191 0.79471 0.41673 -5.63749 *
+ * H 192 -4.84171 1.97211 0.98126 *
+ * H 193 1.93124 0.34860 -5.14325 *
+ * H 194 0.82629 5.66304 -1.12612 *
+ * H 195 -2.20706 2.69476 4.76700 *
+ * H 196 -2.01399 0.19630 -4.73274 *
+ * H 197 -3.82333 -4.18653 -0.54152 *
+ * H 198 3.37461 -2.29526 3.80361 *
+ * H 199 1.83369 -5.43554 -0.72184 *
+ * H 200 3.49660 1.56916 3.43808 *
+ * O 1 6.52776 -2.84935 -0.36130 *
+ * O 2 1.65102 -4.25330 -2.15415 *
+ * O 3 -6.11502 -0.52028 2.88609 *
+ * O 4 2.53335 2.74162 3.19617 *
+ * O 5 3.16832 -2.96444 -2.69597 *
+ * O 6 4.27192 4.44882 -3.51771 *
+ * O 7 -5.18510 -0.54009 -1.73639 *
+ * O 8 4.56987 -2.52937 -0.65917 *
+ * O 9 -2.26140 -5.15459 -0.59211 *
+ * O 10 -5.50084 3.24962 0.41815 *
+ * O 11 -0.11539 5.46753 -2.78176 *
+ * O 12 3.46961 -6.50038 0.05498 *
+ * O 13 3.89261 -3.70476 -4.30306 *
+ * O 14 -1.93184 -3.38599 -2.93331 *
+ * O 15 -3.79955 1.94125 4.51151 *
+ * O 16 -0.78188 1.48341 4.50747 *
+ * O 17 1.52759 -6.23624 2.38140 *
+ * O 18 -0.74426 3.28985 5.22855 *
+ * O 19 -3.66328 -5.76039 -0.99139 *
+ * O 20 -1.70423 5.80992 2.24029 *
+ * O 21 -3.93383 4.68001 -1.25406 *
+ * O 22 -0.02343 -2.31243 5.53487 *
+ * O 23 -3.05371 5.01125 2.46760 *
+ * O 24 -5.86587 0.40922 2.61726 *
+ * O 25 0.78897 0.69384 -5.76980 *
+ * O 26 2.37668 -4.55658 -2.95767 *
+ * O 27 -3.67697 -0.22281 4.30138 *
+ * O 28 -3.72238 -4.96570 -2.04463 *
+ * O 29 -1.19513 -4.49889 -0.09796 *
+ * O 30 5.34327 -1.29966 2.76369 *
+ * O 31 1.35808 0.51773 -6.80432 *
+ * O 32 1.67717 -2.51626 3.57675 *
+ * O 33 -2.19093 -5.27113 -1.55244 *
+ * O 34 1.42199 -0.04015 4.75460 *
+ * O 35 3.54217 0.95626 4.07195 *
+ * O 36 -1.52545 -5.09336 1.69680 *
+ * O 37 2.17480 -1.31196 4.37877 *
+ * O 38 4.11867 3.26489 2.29458 *
+ * O 39 0.96364 -5.54263 1.69077 *
+ * O 40 -5.49009 -2.83700 2.42847 *
+ * O 41 2.05734 -4.25302 2.68139 *
+ * O 42 6.71280 0.26127 -1.57334 *
+ * O 43 -3.61772 1.67760 -4.55934 *
+ * O 44 -0.89639 6.28322 1.65334 *
+ * O 45 4.32957 2.77443 -1.82122 *
+ * O 46 0.31077 -6.12516 1.24684 *
+ * O 47 -2.99617 -3.11601 3.61833 *
+ * O 48 0.37976 -4.61623 -3.36374 *
+ * O 49 -4.78590 -3.60165 2.80023 *
+ * O 50 -3.15258 2.72211 -3.35975 *
+ * O 51 2.94307 -4.95640 -1.70075 *
+ * O 52 -0.42638 -2.18141 5.47419 *
+ * O 53 2.52883 6.58045 0.20106 *
+ * O 54 2.53326 -4.11197 4.05740 *
+ * O 55 -1.37354 -0.93212 5.44648 *
+ * O 56 -2.12814 1.11138 5.83665 *
+ * O 57 3.39364 3.72298 2.31140 *
+ * O 58 -2.99201 5.22463 0.50731 *
+ * O 59 3.66233 3.13190 2.08136 *
+ * O 60 -2.21544 3.46846 3.02661 *
+ * O 61 -4.87922 1.46368 1.70281 *
+ * O 62 -3.30938 -1.65882 2.58730 *
+ * O 63 5.67975 0.88808 -0.62530 *
+ * O 64 2.18255 4.25270 2.52710 *
+ * O 65 2.72770 -6.90171 0.29447 *
+ * O 66 -2.42334 1.46284 -4.68149 *
+ * O 67 4.40764 -0.96109 -1.08146 *
+ * O 68 5.15562 -0.66955 1.45720 *
+ * O 69 6.11225 -2.59044 -1.24814 *
+ * O 70 1.86972 -1.86388 -4.04052 *
+ * O 71 -2.79880 4.11386 -1.03542 *
+ * O 72 -1.11267 -5.61819 0.47029 *
+ * O 73 0.54742 3.03442 4.94159 *
+ * O 74 1.39375 1.40746 5.75187 *
+ * O 75 -2.99210 -4.53049 -1.79513 *
+ * O 76 1.63260 3.41991 3.83400 *
+ * O 77 -3.83815 -3.07423 3.74456 *
+ * O 78 -1.33883 3.76217 3.95730 *
+ * O 79 5.16013 0.21467 -3.64469 *
+ * O 80 2.36531 -3.81188 4.86651 *
+ * O 81 1.87352 2.77330 2.14724 *
+ * O 82 2.44948 1.15263 3.71689 *
+ * O 83 6.76280 -2.04596 2.44567 *
+ * O 84 -2.06443 4.69946 2.88578 *
+ * O 85 -4.94422 -1.42857 4.68404 *
+ * O 86 5.07692 4.26707 -2.02994 *
+ * O 87 1.09044 0.78818 -6.20263 *
+ * O 88 -6.20555 -0.38383 2.57214 *
+ * O 89 -4.13334 -2.63846 1.83721 *
+ * O 90 6.71035 -0.57025 -0.53596 *
+ * O 91 1.71615 -4.82787 -0.85462 *
+ * O 92 -2.82811 1.72512 -5.86189 *
+ * O 93 -4.97334 -3.89645 0.21533 *
+ * O 94 2.75803 1.03120 -0.48450 *
+ * O 95 4.59484 -1.27479 1.03587 *
+ * O 96 3.97544 -2.23112 4.58688 *
+ * O 97 3.12206 -3.66822 4.50186 *
+ * O 98 4.33077 -2.72676 0.21571 *
+ * O 99 0.38149 6.17920 -3.33329 *
+ * O 100 0.96732 5.53139 -3.76243 *
+ * *
+ ************************************************************************************
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x MD Data: x
+ x x
+ x time : 0.001000 ps x
+ x x
+ x Potential Energy: -46777.780377 eV x
+ x Kinetic Energy: 37.190681 eV x
+ x Total Energy: -46740.589696 eV x
+ x Hamilt Energy: -46732.256299 eV x
+ x x
+ x Temperature: 962.274424 K x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ +-------------------------------------------------+
+ | |
+ | CCC AA SSS TTTTT EEEEE PPPP |
+ | C A A S T E P P |
+ | C AAAA SS T EEE PPPP |
+ | C A A S T E P |
+ | CCC A A SSS T EEEEE P |
+ | |
+ +-------------------------------------------------+
+ | |
+ | Welcome to Academic Release CASTEP version 16.11|
+ | Ab Initio Total Energy Program |
+ | |
+ | Authors: |
+ | M. Segall, M. Probert, C. Pickard, P. Hasnip, |
+ | S. Clark, K. Refson, J. R. Yates, M. Payne |
+ | |
+ | Contributors: |
+ | P. Lindan, P. Haynes, J. White, V. Milman, |
+ | N. Govind, M. Gibson, P. Tulip, V. Cocula, |
+ | B. Montanari, D. Quigley, M. Glover, |
+ | L. Bernasconi, A. Perlov, M. Plummer, |
+ | E. McNellis, J. Meyer, J. Gale, D. Jochym |
+ | J. Aarons, B. Walker, R. Gillen, D. Jones |
+ | T. Green, I. J. Bush, C. J. Armstrong, |
+ | E. J. Higgins, E. L. Brown, M. S. McFly |
+ | |
+ | Copyright (c) 2000 - 2015 |
+ | |
+ | Distributed under the terms of an |
+ | Agreement between the United Kingdom |
+ | Car-Parrinello (UKCP) Consortium, |
+ | Daresbury Laboratory and Accelrys, Inc. |
+ | |
+ | Please cite |
+ | |
+ | "First principles methods using CASTEP" |
+ | |
+ | Zeitschrift fuer Kristallographie |
+ | 220(5-6) pp. 567-570 (2005) |
+ | |
+ | S. J. Clark, M. D. Segall, C. J. Pickard, |
+ | P. J. Hasnip, M. J. Probert, K. Refson, |
+ | M. C. Payne |
+ | |
+ | in all publications arising from |
+ | your use of CASTEP |
+ | |
+ +-------------------------------------------------+
+
+
+ Compiled for linux_x86_64_gfortran4.8 on Mon, 08 Aug 2016 16:27:14 +0100
+ from code version 203e84763863+ Castep161_branch Fri, 04 Mar 2016 19:21:07 +0000
+ Compiler: GNU Fortran 4.8.5; Optimisation: fast
+ MATHLIBS: openblas (LAPACK version 3.6.0)
+ FFT Lib : fftw3 version fftw-3.3.5-sse2
+ Fundamental constants values: CODATA 2010
+
+ Run started: Wed, 30 Aug 2017 21:36:25 +0100
+
+ Atomic calculation performed for H: 1s1
+
+ Converged in 41 iterations to an ae energy of -12.488 eV
+
+ ============================================================
+ | Pseudopotential Report - Date of generation 30-08-2017 |
+ ------------------------------------------------------------
+ | Element: H Ionic charge: 1.00 Level of theory: PBE |
+ | Atomic Solver: Koelling-Harmon |
+ | |
+ | Reference Electronic Structure |
+ | Orbital Occupation Energy |
+ | 1s 1.000 -0.239 |
+ | |
+ | Pseudopotential Definition |
+ | Beta l e Rc scheme norm |
+ | loc 0 -0.239 0.702 qc 1 |
+ | |
+ | No charge augmentation |
+ | No partial core correction |
+ ------------------------------------------------------------
+ | "0|0.7|2|6|8|10L(qc=10)" |
+ ------------------------------------------------------------
+ | Author: Chris J. Pickard, Cambridge University |
+ ============================================================
+
+ Atomic calculation performed for I:
+ 1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p5
+
+ Converged in 73 iterations to an ae energy of -193646.794 eV
+
+ ============================================================
+ | Pseudopotential Report - Date of generation 30-08-2017 |
+ ------------------------------------------------------------
+ | Element: I Ionic charge: 7.00 Level of theory: PBE |
+ | Atomic Solver: Koelling-Harmon |
+ | |
+ | Reference Electronic Structure |
+ | Orbital Occupation Energy |
+ | 5s 2.000 -0.640 |
+ | 5p 5.000 -0.260 |
+ | |
+ | Pseudopotential Definition |
+ | Beta l e Rc scheme norm |
+ | 1 0 -0.640 2.006 qc 0 |
+ | 2 0 0.250 2.006 qc 0 |
+ | 3 1 -0.260 2.006 qc 0 |
+ | 4 1 0.250 2.006 qc 0 |
+ | loc 2 0.000 2.006 pn 0 |
+ | |
+ | Augmentation charge Rinner = 1.402 |
+ | Partial core correction Rc = 1.402 |
+ ------------------------------------------------------------
+ | "2|2.0|5|6|7|50:51" |
+ ------------------------------------------------------------
+ | Author: Chris J. Pickard, Cambridge University |
+ ============================================================
+
+ Pseudo atomic calculation performed for H 1s1
+
+ Converged in 12 iterations to a total energy of -12.1458 eV
+
+
+ Pseudo atomic calculation performed for I 5s2 5p5
+
+ Converged in 13 iterations to a total energy of -794.2443 eV
+
+ Calculation parallelised over 12 processes.
+ Data is distributed by G-vector(3-way) and k-point(4-way)
+ Each process may use up to 8 threads.
+
+ ************************************ Title ************************************
+
+
+ ***************************** General Parameters ******************************
+
+ output verbosity : normal (1)
+ write checkpoint data to : fm3c.check
+ type of calculation : molecular dynamics
+ stress calculation : on
+ density difference calculation : off
+ electron localisation func (ELF) calculation : off
+ Hirshfeld analysis : off
+ unlimited duration calculation
+ timing information : on
+ memory usage estimate : on
+ write final potential to formatted file : off
+ write final density to formatted file : off
+ write BibTeX reference list : on
+ write OTFG pseudopotential files : on
+ checkpoint writing : both castep_bin and check files
+
+ output length unit : A
+ output mass unit : amu
+ output time unit : ps
+ output charge unit : e
+ output spin unit : hbar/2
+ output energy unit : eV
+ output force unit : eV/A
+ output velocity unit : A/ps
+ output pressure unit : GPa
+ output inv_length unit : 1/A
+ output frequency unit : cm-1
+ output force constant unit : eV/A**2
+ output volume unit : A**3
+ output IR intensity unit : (D/A)**2/amu
+ output dipole unit : D
+ output efield unit : eV/A/e
+ output entropy unit : J/mol/K
+
+ wavefunctions paging : none
+ random number generator seed : randomised (213625194)
+ data distribution : optimal for this architecture
+ optimization strategy : balance speed and memory
+
+ *********************** Exchange-Correlation Parameters ***********************
+
+ using functional : Perdew Burke Ernzerhof
+ relativistic treatment : Koelling-Harmon
+ DFT+D: Semi-empirical dispersion correction : off
+
+ ************************* Pseudopotential Parameters **************************
+
+ pseudopotential representation : reciprocal space
+ <beta|phi> representation : reciprocal space
+ spin-orbit coupling : off
+
+ **************************** Basis Set Parameters *****************************
+
+ basis set accuracy : FINE
+ plane wave basis set cut-off : 217.6911 eV
+ size of standard grid : 2.0000
+ size of fine gmax : 15.1178 1/A
+ finite basis set correction : none
+
+ **************************** Electronic Parameters ****************************
+
+ number of electrons : 68.00
+ net charge of system : 0.000
+ treating system as non-spin-polarized
+ number of bands : 34
+
+ ********************* Electronic Minimization Parameters **********************
+
+ Method: Treating system as non-metallic,
+ and number of SD steps : 1
+ and number of CG steps : 4
+
+ total energy / atom convergence tol. : 0.1000E-04 eV
+ max force / atom convergence tol. : ignored
+ convergence tolerance window : 3 cycles
+ max. number of SCF cycles : 100
+ periodic dipole correction : NONE
+
+ *********************** Population Analysis Parameters ************************
+
+ Population analysis with cutoff : 3.000 A
+
+ ************************ Molecular Dynamics Parameters ************************
+
+ ensemble : NPT
+ variable cell method : fixed basis quality
+ pressure : see below
+ temperature : 300.0 K
+ using : Andersen-Hoover barostat
+ with characteristic cell time : 0.5000E-01 ps
+ using : Nose-Hoover chain thermostat
+ with : 5 thermostats
+ with characteristic ionic time : 0.5000E-02 ps
+ path integral MD : OFF
+ time step : 0.5000E-03 ps
+ number of MD steps : 3000
+ ab initio properties sampled every : 0 MD steps
+ enhanced equilibration method : BERENDSEN
+ ion equilibration time : 0.5000E-02 ps
+ cell equilibration time : 0.1000 ps
+ total equilibration time : 0.2000 ps
+ using best-fit first order extrapolation for wavefunctions
+ backup results every : 5 steps
+
+ MD SCF energy / atom convergence tol. : 0.1000E-04 eV
+ MD SCF convergence tolerance window : 3 cycles
+
+ *******************************************************************************
+
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 4.9343000 4.9343000 0.0000000 0.6366846 0.6366846 -0.6366846
+ 4.9343000 0.0000000 4.9343000 0.6366846 -0.6366846 0.6366846
+ 0.0000000 4.9343000 4.9343000 -0.6366846 0.6366846 0.6366846
+
+ Lattice parameters(A) Cell Angles
+ a = 6.978154 alpha = 60.000000
+ b = 6.978154 beta = 60.000000
+ c = 6.978154 gamma = 60.000000
+
+ Current cell volume = 240.273928 A**3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+ Total number of ions in cell = 56
+ Total number of species in cell = 2
+ Max number of any one species = 54
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x----------------------------------------------------------x
+ x H 1 0.250000 0.250000 0.400000 x
+ x H 2 0.750000 0.750000 0.550000 x
+ x H 3 0.000000 0.000000 0.050000 x
+ x H 4 0.000000 0.000000 0.950000 x
+ x H 5 0.500000 0.500000 0.550000 x
+ x H 6 0.500000 0.500000 0.450000 x
+ x H 7 0.299870 0.938610 0.011390 x
+ x H 8 0.299870 0.938610 0.111390 x
+ x H 9 0.438610 0.200130 0.849870 x
+ x H 10 0.438610 0.200130 0.749870 x
+ x H 11 0.438610 0.561390 0.250130 x
+ x H 12 0.438610 0.561390 0.150130 x
+ x H 13 0.561390 0.438610 0.749870 x
+ x H 14 0.561390 0.438610 0.849870 x
+ x H 15 0.200130 0.799870 0.488610 x
+ x H 16 0.200130 0.799870 0.388610 x
+ x H 17 0.200130 0.438610 0.611390 x
+ x H 18 0.200130 0.438610 0.511390 x
+ x H 19 0.438610 0.799870 0.611390 x
+ x H 20 0.438610 0.799870 0.511390 x
+ x H 21 0.799870 0.438610 0.250130 x
+ x H 22 0.799870 0.438610 0.150130 x
+ x H 23 0.799870 0.561390 0.488610 x
+ x H 24 0.799870 0.561390 0.388610 x
+ x H 25 0.561390 0.200130 0.488610 x
+ x H 26 0.561390 0.200130 0.388610 x
+ x H 27 0.561390 0.799870 0.250130 x
+ x H 28 0.561390 0.799870 0.150130 x
+ x H 29 0.061390 0.299870 0.988610 x
+ x H 30 0.061390 0.299870 0.888610 x
+ x H 31 0.700130 0.061390 0.988610 x
+ x H 32 0.700130 0.061390 0.888610 x
+ x H 33 0.938610 0.299870 0.750130 x
+ x H 34 0.938610 0.299870 0.650130 x
+ x H 35 0.799870 0.200130 0.611390 x
+ x H 36 0.799870 0.200130 0.511390 x
+ x H 37 0.938610 0.700130 0.111390 x
+ x H 38 0.938610 0.700130 0.011390 x
+ x H 39 0.200130 0.561390 0.849870 x
+ x H 40 0.200130 0.561390 0.749870 x
+ x H 41 0.700130 0.299870 0.111390 x
+ x H 42 0.700130 0.299870 0.011390 x
+ x H 43 0.061390 0.938610 0.750130 x
+ x H 44 0.061390 0.938610 0.650130 x
+ x H 45 0.061390 0.700130 0.349870 x
+ x H 46 0.061390 0.700130 0.249870 x
+ x H 47 0.700130 0.938610 0.349870 x
+ x H 48 0.700130 0.938610 0.249870 x
+ x H 49 0.938610 0.061390 0.349870 x
+ x H 50 0.938610 0.061390 0.249870 x
+ x H 51 0.299870 0.061390 0.750130 x
+ x H 52 0.299870 0.061390 0.650130 x
+ x H 53 0.299870 0.700130 0.988610 x
+ x H 54 0.299870 0.700130 0.888610 x
+ x I 1 0.250000 0.250000 0.250000 x
+ x I 2 0.750000 0.750000 0.750000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+ No user defined ionic velocities
+
+ -------------------------------
+ Details of Species
+ -------------------------------
+
+ Mass of species in AMU
+ H 1.0079400
+ I 126.9044700
+
+ Electric Quadrupole Moment (Barn)
+ H 0.0028600 Isotope 2
+ I -0.6960000 Isotope127
+
+ Files used for pseudopotentials:
+ H 0|0.7|2|6|8|10L(qc=10)
+ I 2|2.0|5|6|7|50:51
+
+ -------------------------------
+ k-Points For BZ Sampling
+ -------------------------------
+ MP grid size for SCF calculation is 2 2 2
+ with an offset of 0.000 0.000 0.000
+ Number of kpoints used = 4
+
+ -------------------------------
+ Symmetry and Constraints
+ -------------------------------
+
+ Maximum deviation from symmetry = 0.219127E-14 ANG
+
+ Number of symmetry operations = 2
+ Number of ionic constraints = 3
+ Point group of crystal = 4: C2, 2, 2
+ Space group of crystal = 5: C2, C 2y
+
+ Set iprint > 1 for details on symmetry rotations/translations
+
+ Centre of mass is constrained
+ Set iprint > 1 for details of linear ionic constraints
+
+ Number of cell constraints= 0
+ Cell constraints are: 1 2 3 4 5 6
+
+ External pressure/stress (GPa)
+ 30.00000 0.00000 0.00000
+ 30.00000 0.00000
+ 30.00000
+
++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
+| Memory Disk |
+| Baseline code, static data and system overhead 406.0 MB 0.0 MB |
+| BLAS internal memory storage 0.0 MB 0.0 MB |
+| Model and support data 12.9 MB 4.4 MB |
+| Electronic energy minimisation requirements 3.3 MB 0.0 MB |
+| Force calculation requirements 2.1 MB 0.0 MB |
+| Stress calculation requirements 2.5 MB 0.0 MB |
+| ----------------------------- |
+| Approx. total storage required per process 422.3 MB 4.4 MB |
+| |
+| Requirements will fluctuate during execution and may exceed these estimates |
++-----------------------------------------------------------------------------+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Energy gain Timer <-- SCF
+ per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial 1.07980093E+003 37.71 <-- SCF
+ 1 -2.26070028E+003 5.96518074E+001 47.14 <-- SCF
+ 2 -2.38265972E+003 2.17784713E+000 56.48 <-- SCF
+ 3 -2.38569292E+003 5.41643318E-002 66.28 <-- SCF
+ 4 -2.38569573E+003 5.00588520E-005 75.86 <-- SCF
+ 5 -2.38569573E+003 8.79158759E-008 84.53 <-- SCF
+ 6 -2.38569573E+003 1.99259461E-010 94.52 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy = -2385.695732265 eV
+(energy not corrected for finite basis set)
+
+
+Writing analysis data to fm3c.castep_bin
+
+Writing model to fm3c.check
+
+ WARNING - cannot do variable cell dynamics with symmetry:
+ => must turn symmetry OFF
+ => would be best to do this in the cell file but will proceed for now
+
+ Starting MD
+
+ *********************************** Forces ***********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 0.00053 36.64562 36.64565 *
+ * H 2 0.00039 -5.70694 -5.70695 *
+ * H 3 0.02289 1.63376 1.59231 *
+ * H 4 -0.01300 -1.64224 -1.60363 *
+ * H 5 -0.02240 1.59229 1.63376 *
+ * H 6 0.01349 -1.60363 -1.64223 *
+ * H 7 -0.06967 -1.72525 -1.74190 *
+ * H 8 -0.03988 1.70777 1.84828 *
+ * H 9 0.03481 1.67301 1.78474 *
+ * H 10 0.06967 -1.72082 -1.63102 *
+ * H 11 -0.01005 1.74735 1.85661 *
+ * H 12 0.00979 -1.63534 -1.79646 *
+ * H 13 -0.01439 -1.74869 -1.86369 *
+ * H 14 0.02200 1.63340 1.79346 *
+ * H 15 -0.01861 1.82454 1.60685 *
+ * H 16 0.01970 -1.71591 -1.87265 *
+ * H 17 0.05932 1.76913 1.69298 *
+ * H 18 0.15120 -1.60854 -1.54197 *
+ * H 19 -0.11219 1.77640 1.76962 *
+ * H 20 -0.08139 -1.82844 -1.77421 *
+ * H 21 -0.07684 1.75607 1.74469 *
+ * H 22 -0.02365 -1.87072 -1.72993 *
+ * H 23 -0.26062 1.73566 1.46777 *
+ * H 24 -0.05702 -1.91955 -1.84643 *
+ * H 25 0.04700 1.79721 1.74107 *
+ * H 26 0.10905 -1.78888 -1.74845 *
+ * H 27 -0.07470 1.73112 1.64132 *
+ * H 28 -0.02954 -1.71937 -1.82784 *
+ * H 29 -0.03433 1.78479 1.67303 *
+ * H 30 -0.06920 -1.63102 -1.72081 *
+ * H 31 0.07736 1.74470 1.75603 *
+ * H 32 0.02422 -1.72996 -1.87076 *
+ * H 33 -0.04647 1.74106 1.79718 *
+ * H 34 -0.10846 -1.74843 -1.78896 *
+ * H 35 -0.00801 1.71232 1.86381 *
+ * H 36 0.01288 -1.82291 -1.61025 *
+ * H 37 0.07522 1.64132 1.73112 *
+ * H 38 0.03006 -1.82790 -1.71938 *
+ * H 39 0.04027 1.84824 1.70775 *
+ * H 40 0.07013 -1.74197 -1.72522 *
+ * H 41 0.00874 1.86389 1.71233 *
+ * H 42 -0.01240 -1.61021 -1.82294 *
+ * H 43 0.01052 1.85656 1.74733 *
+ * H 44 -0.00937 -1.79653 -1.63536 *
+ * H 45 0.11264 1.76959 1.77644 *
+ * H 46 0.08185 -1.77421 -1.82840 *
+ * H 47 0.26113 1.46778 1.73567 *
+ * H 48 0.05749 -1.84640 -1.91956 *
+ * H 49 -0.02149 1.79351 1.63342 *
+ * H 50 0.01487 -1.86365 -1.74866 *
+ * H 51 -0.05878 1.69293 1.76917 *
+ * H 52 -0.15070 -1.54198 -1.60853 *
+ * H 53 0.01908 1.60681 1.82459 *
+ * H 54 -0.01948 -1.87271 -1.71588 *
+ * I 1 0.02017 -37.09945 -37.10854 *
+ * I 2 -0.03384 6.59483 6.60363 *
+ * *
+ ******************************************************************************
+
+ ***************** Stress Tensor *****************
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -8.190247 0.104215 0.053618 *
+ * y 0.104215 -51.411618 -42.949996 *
+ * z 0.053618 -42.949996 -51.425028 *
+ * *
+ * Pressure: 37.0090 *
+ * *
+ *************************************************
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x MD Data: x
+ x x
+ x time : 0.000000 ps x
+ x x
+ x Potential Energy: -2385.695732 eV x
+ x Kinetic Energy: 2.132790 eV x
+ x Total Energy: -2383.562943 eV x
+ x Enthalpy: -2338.572784 eV x
+ x Hamilt Energy: -2338.508963 eV x
+ x x
+ x Temperature: 300.000000 K x
+ x T/=0 Pressure: 37.957078 GPa x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+================================================================================
+ Starting MD iteration 1 ...
+================================================================================
+
++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
+| Memory Disk |
+| Model and support data 23.9 MB 4.4 MB |
+| Molecular Dynamics requirements 4.4 MB 0.0 MB |
+| ----------------------------- |
+| Approx. total storage required per process 28.4 MB 4.4 MB |
+| |
+| Requirements will fluctuate during execution and may exceed these estimates |
++-----------------------------------------------------------------------------+
+
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 4.9343696 4.9343696 0.0000000 0.6366756 0.6366756 -0.6366756
+ 4.9343696 0.0000000 4.9343696 0.6366756 -0.6366756 0.6366756
+ 0.0000000 4.9343696 4.9343696 -0.6366756 0.6366756 0.6366756
+
+ Lattice parameters(A) Cell Angles
+ a = 6.978252 alpha = 60.000000
+ b = 6.978252 beta = 60.000000
+ c = 6.978252 gamma = 60.000000
+
+ Current cell volume = 240.284101 A**3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x------------------------------------------------------------x
+ x H 1 0.250830 0.250199 0.409998 x
+ x H 2 -0.250340 -0.249775 -0.451194 x
+ x H 3 -0.001401 0.000670 0.052358 x
+ x H 4 0.001287 -0.000473 -0.050099 x
+ x H 5 -0.498283 -0.498913 -0.450421 x
+ x H 6 0.499215 -0.499920 0.450483 x
+ x H 7 0.298651 -0.061307 0.011845 x
+ x H 8 0.297123 -0.060818 0.113464 x
+ x H 9 0.438843 0.201222 -0.149285 x
+ x H 10 0.435944 0.202171 -0.251893 x
+ x H 11 0.438277 -0.439110 0.252133 x
+ x H 12 0.438569 -0.440097 0.151147 x
+ x H 13 -0.438590 0.435990 -0.248454 x
+ x H 14 -0.437834 0.441411 -0.153397 x
+ x H 15 0.202086 -0.198908 0.487392 x
+ x H 16 0.198246 -0.198204 0.388229 x
+ x H 17 0.201157 0.437596 -0.388339 x
+ x H 18 0.198755 0.440120 -0.489649 x
+ x H 19 0.441088 -0.202872 -0.388704 x
+ x H 20 0.439104 -0.202222 -0.488677 x
+ x H 21 -0.201821 0.437957 0.250958 x
+ x H 22 -0.200503 0.440284 0.151032 x
+ x H 23 -0.200816 -0.440267 0.491403 x
+ x H 24 -0.199782 -0.438478 0.388938 x
+ x H 25 -0.437700 0.198781 0.488853 x
+ x H 26 -0.438358 0.201014 0.386457 x
+ x H 27 -0.438109 -0.199903 0.252159 x
+ x H 28 -0.437402 -0.199465 0.147324 x
+ x H 29 0.060324 0.300736 -0.010828 x
+ x H 30 0.059883 0.297646 -0.108374 x
+ x H 31 -0.297725 0.060375 -0.010796 x
+ x H 32 -0.299567 0.059989 -0.108998 x
+ x H 33 -0.064007 0.302640 -0.249953 x
+ x H 34 -0.060633 0.298752 -0.351789 x
+ x H 35 -0.200872 0.201228 -0.389431 x
+ x H 36 -0.197146 0.199462 -0.489165 x
+ x H 37 -0.060646 -0.299852 0.112230 x
+ x H 38 -0.061158 -0.297853 0.011147 x
+ x H 39 0.200676 -0.438776 -0.149100 x
+ x H 40 0.200532 -0.439718 -0.252510 x
+ x H 41 -0.298640 0.300163 0.109216 x
+ x H 42 -0.301427 0.297600 0.012364 x
+ x H 43 0.058829 -0.059351 -0.249387 x
+ x H 44 0.060936 -0.061764 -0.348828 x
+ x H 45 0.060077 -0.297810 0.350931 x
+ x H 46 0.060832 -0.299471 0.251213 x
+ x H 47 -0.300063 -0.060482 0.349107 x
+ x H 48 -0.300515 -0.061078 0.248179 x
+ x H 49 -0.061897 0.061143 0.350313 x
+ x H 50 -0.060970 0.062013 0.247528 x
+ x H 51 0.299495 0.060886 -0.249212 x
+ x H 52 0.302392 0.060546 -0.353123 x
+ x H 53 0.298750 -0.300929 -0.011543 x
+ x H 54 0.301032 -0.299999 -0.112496 x
+ x I 1 0.250070 0.250120 0.249892 x
+ x I 2 -0.250044 -0.250142 -0.249978 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Energy gain Timer <-- SCF
+ per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.38867848E+003 105.87 <-- SCF
+ 1 -2.38931831E+003 1.14254861E-002 114.83 <-- SCF
+ 2 -2.38931838E+003 1.24997688E-006 123.83 <-- SCF
+ 3 -2.38931838E+003 1.04206566E-009 134.40 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy = -2389.318377731 eV
+(energy not corrected for finite basis set)
+
+
+ *********************************** Forces ***********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 0.13931 26.43988 26.33318 *
+ * H 2 0.01891 -5.42969 -5.39134 *
+ * H 3 -0.00587 1.20872 1.19926 *
+ * H 4 0.03364 -1.23730 -1.26012 *
+ * H 5 0.01135 1.38783 1.40223 *
+ * H 6 -0.03954 -1.40578 -1.43070 *
+ * H 7 -0.03191 -1.45606 -1.52508 *
+ * H 8 -0.03862 1.46307 1.59597 *
+ * H 9 0.03634 0.93137 0.96880 *
+ * H 10 0.05509 -0.93122 -0.83914 *
+ * H 11 0.00934 1.41135 1.55324 *
+ * H 12 0.01074 -1.34542 -1.50333 *
+ * H 13 -0.16562 -2.12684 -2.35140 *
+ * H 14 0.15908 2.03603 2.29253 *
+ * H 15 0.02124 1.69387 1.40034 *
+ * H 16 -0.03186 -1.56016 -1.66048 *
+ * H 17 0.03722 1.53841 1.38987 *
+ * H 18 0.17705 -1.35889 -1.18621 *
+ * H 19 -0.09363 1.64127 1.63871 *
+ * H 20 -0.08883 -1.71872 -1.58295 *
+ * H 21 -0.15906 2.24098 2.20350 *
+ * H 22 0.07097 -2.34926 -2.19243 *
+ * H 23 -0.30133 1.48602 1.20316 *
+ * H 24 0.01358 -1.68797 -1.60547 *
+ * H 25 0.02160 1.46240 1.36083 *
+ * H 26 0.14816 -1.43112 -1.35280 *
+ * H 27 -0.10471 0.79558 0.71289 *
+ * H 28 -0.03269 -0.81761 -0.91229 *
+ * H 29 0.04348 1.91404 1.86782 *
+ * H 30 -0.11678 -1.78487 -1.92191 *
+ * H 31 0.12287 1.89814 1.90216 *
+ * H 32 -0.00819 -1.95693 -2.03444 *
+ * H 33 -0.04378 1.22698 1.36198 *
+ * H 34 -0.11419 -1.18079 -1.33590 *
+ * H 35 -0.08787 1.95305 2.22819 *
+ * H 36 0.03726 -2.07402 -1.96934 *
+ * H 37 0.02565 1.59018 1.61691 *
+ * H 38 0.05205 -1.76770 -1.63953 *
+ * H 39 0.03762 0.97874 0.87130 *
+ * H 40 0.07011 -0.88942 -0.85022 *
+ * H 41 0.11587 1.95943 1.82274 *
+ * H 42 -0.11255 -1.71176 -1.89669 *
+ * H 43 0.01930 1.92280 1.87492 *
+ * H 44 -0.00826 -1.83962 -1.79856 *
+ * H 45 0.11725 1.70921 1.73930 *
+ * H 46 0.06977 -1.71325 -1.83562 *
+ * H 47 0.26205 1.16625 1.42222 *
+ * H 48 0.03174 -1.49274 -1.58702 *
+ * H 49 -0.05553 1.36732 1.21676 *
+ * H 50 0.04350 -1.42156 -1.28665 *
+ * H 51 -0.10442 1.10190 1.22211 *
+ * H 52 -0.14993 -0.89489 -1.03823 *
+ * H 53 -0.03919 1.77702 2.01126 *
+ * H 54 0.05978 -2.02405 -1.87755 *
+ * I 1 -0.13740 -27.00720 -26.87717 *
+ * I 2 -0.00016 6.31296 6.33036 *
+ * *
+ ******************************************************************************
+
+ ***************** Stress Tensor *****************
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -8.692145 -0.031823 -0.081672 *
+ * y -0.031823 -45.715394 -36.847376 *
+ * z -0.081672 -36.847376 -45.836180 *
+ * *
+ * Pressure: 33.4146 *
+ * *
+ *************************************************
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x MD Data: x
+ x x
+ x time : 0.000500 ps x
+ x x
+ x Potential Energy: -2389.318378 eV x
+ x Kinetic Energy: 5.139352 eV x
+ x Total Energy: -2384.179025 eV x
+ x Enthalpy: -2339.185679 eV x
+ x Hamilt Energy: -2339.185661 eV x
+ x x
+ x Temperature: 722.905626 K x
+ x T/=0 Pressure: 35.699133 GPa x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+--------------------------------------------------------------------------------
+ ... finished MD iteration 1
+
+================================================================================
+ Starting MD iteration 2 ...
+================================================================================
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 4.9344733 4.9344733 0.0000000 0.6366622 0.6366622 -0.6366622
+ 4.9344733 0.0000000 4.9344733 0.6366622 -0.6366622 0.6366622
+ 0.0000000 4.9344733 4.9344733 -0.6366622 0.6366622 0.6366622
+
+ Lattice parameters(A) Cell Angles
+ a = 6.978399 alpha = 60.000000
+ b = 6.978399 beta = 60.000000
+ c = 6.978399 gamma = 60.000000
+
+ Current cell volume = 240.299242 A**3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x------------------------------------------------------------x
+ x H 1 0.251698 0.250400 0.432420 x
+ x H 2 -0.250676 -0.249540 -0.454965 x
+ x H 3 -0.002768 0.001321 0.055239 x
+ x H 4 0.002556 -0.000932 -0.050805 x
+ x H 5 -0.496605 -0.497842 -0.450160 x
+ x H 6 0.498441 -0.499854 0.450279 x
+ x H 7 0.297469 -0.061250 0.011579 x
+ x H 8 0.294398 -0.060236 0.116233 x
+ x H 9 0.439068 0.202305 -0.148010 x
+ x H 10 0.433330 0.204198 -0.254050 x
+ x H 11 0.437916 -0.439558 0.254798 x
+ x H 12 0.438567 -0.441581 0.151450 x
+ x H 13 -0.438554 0.433335 -0.247855 x
+ x H 14 -0.437098 0.444241 -0.155582 x
+ x H 15 0.204069 -0.197778 0.486939 x
+ x H 16 0.196422 -0.196354 0.387087 x
+ x H 17 0.202203 0.436576 -0.387375 x
+ x H 18 0.197412 0.441675 -0.491314 x
+ x H 19 0.443480 -0.205570 -0.387981 x
+ x H 20 0.439529 -0.204250 -0.489511 x
+ x H 21 -0.203498 0.437270 0.252872 x
+ x H 22 -0.200887 0.441969 0.150801 x
+ x H 23 -0.201489 -0.442021 0.494844 x
+ x H 24 -0.199457 -0.438322 0.388460 x
+ x H 25 -0.436778 0.197445 0.489760 x
+ x H 26 -0.438093 0.201930 0.383647 x
+ x H 27 -0.437621 -0.199725 0.254526 x
+ x H 28 -0.436206 -0.198846 0.144176 x
+ x H 29 0.059305 0.301577 -0.009380 x
+ x H 30 0.058416 0.295412 -0.106293 x
+ x H 31 -0.295600 0.059414 -0.009332 x
+ x H 32 -0.299252 0.058600 -0.107622 x
+ x H 33 -0.066604 0.305363 -0.249399 x
+ x H 34 -0.059884 0.297594 -0.354238 x
+ x H 35 -0.201681 0.202344 -0.389203 x
+ x H 36 -0.194248 0.198843 -0.490685 x
+ x H 37 -0.059919 -0.299819 0.113815 x
+ x H 38 -0.060949 -0.295839 0.010078 x
+ x H 39 0.201243 -0.438952 -0.147657 x
+ x H 40 0.200931 -0.440770 -0.255267 x
+ x H 41 -0.297377 0.300441 0.107976 x
+ x H 42 -0.302927 0.295310 0.012472 x
+ x H 43 0.056345 -0.057367 -0.248004 x
+ x H 44 0.060481 -0.062120 -0.348681 x
+ x H 45 0.058815 -0.295763 0.352765 x
+ x H 46 0.060333 -0.299092 0.251651 x
+ x H 47 -0.300247 -0.059472 0.348919 x
+ x H 48 -0.301112 -0.060789 0.245777 x
+ x H 49 -0.062368 0.060852 0.351378 x
+ x H 50 -0.060582 0.062664 0.244579 x
+ x H 51 0.299074 0.060398 -0.247983 x
+ x H 52 0.304850 0.059652 -0.356725 x
+ x H 53 0.297589 -0.301913 -0.010771 x
+ x H 54 0.302144 -0.300074 -0.114528 x
+ x I 1 0.250136 0.250235 0.249683 x
+ x I 2 -0.250085 -0.250279 -0.249930 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Energy gain Timer <-- SCF
+ per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.39391770E+003 145.22 <-- SCF
+ 1 -2.39432935E+003 7.35098975E-003 154.88 <-- SCF
+ 2 -2.39432941E+003 1.13185753E-006 163.78 <-- SCF
+ 3 -2.39432941E+003 8.35638493E-010 173.65 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy = -2394.329414811 eV
+(energy not corrected for finite basis set)
+
+
+ *********************************** Forces ***********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 0.11797 11.67412 11.59928 *
+ * H 2 0.02950 -4.54983 -4.48180 *
+ * H 3 -0.00833 0.62634 0.60215 *
+ * H 4 0.05032 -0.67265 -0.71007 *
+ * H 5 0.01907 0.90678 0.91104 *
+ * H 6 -0.06436 -0.92879 -0.95668 *
+ * H 7 -0.01467 -0.92970 -1.03487 *
+ * H 8 -0.01519 0.95917 1.06556 *
+ * H 9 0.01402 0.18571 0.20871 *
+ * H 10 0.06198 -0.12929 -0.09580 *
+ * H 11 0.03181 0.83840 1.00344 *
+ * H 12 0.00839 -0.81931 -0.96253 *
+ * H 13 -0.30037 -1.90439 -2.22702 *
+ * H 14 0.27950 1.84002 2.18187 *
+ * H 15 0.02884 1.22070 0.90134 *
+ * H 16 -0.06181 -1.06386 -1.15600 *
+ * H 17 0.02180 1.08350 0.91110 *
+ * H 18 0.22303 -0.88431 -0.60555 *
+ * H 19 -0.08230 1.16679 1.19634 *
+ * H 20 -0.08570 -1.27850 -1.07439 *
+ * H 21 -0.22626 2.15469 2.09150 *
+ * H 22 0.15240 -2.26194 -2.08641 *
+ * H 23 -0.31188 0.97183 0.67316 *
+ * H 24 0.04976 -1.18971 -1.09906 *
+ * H 25 0.02463 0.90582 0.78169 *
+ * H 26 0.16451 -0.83355 -0.76227 *
+ * H 27 -0.10731 -0.04247 -0.11911 *
+ * H 28 -0.06204 -0.01390 -0.09039 *
+ * H 29 0.11066 1.61353 1.61248 *
+ * H 30 -0.15045 -1.49643 -1.66252 *
+ * H 31 0.16514 1.59266 1.60315 *
+ * H 32 -0.03558 -1.72055 -1.74798 *
+ * H 33 -0.04161 0.59099 0.71414 *
+ * H 34 -0.12153 -0.50094 -0.66692 *
+ * H 35 -0.14778 1.69560 2.07028 *
+ * H 36 0.05479 -1.82567 -1.80473 *
+ * H 37 -0.00140 1.17985 1.16516 *
+ * H 38 0.05154 -1.35418 -1.22459 *
+ * H 39 0.02054 0.18165 0.09010 *
+ * H 40 0.08035 -0.10312 -0.03054 *
+ * H 41 0.19637 1.61437 1.49142 *
+ * H 42 -0.17101 -1.37191 -1.52885 *
+ * H 43 0.03007 1.58036 1.55764 *
+ * H 44 -0.00388 -1.47664 -1.51909 *
+ * H 45 0.12254 1.29671 1.33028 *
+ * H 46 0.05422 -1.28559 -1.46591 *
+ * H 47 0.26783 0.63798 0.89451 *
+ * H 48 0.00417 -0.92202 -1.03445 *
+ * H 49 -0.06239 0.76700 0.62142 *
+ * H 50 0.04196 -0.80001 -0.64204 *
+ * H 51 -0.10309 0.48883 0.60799 *
+ * H 52 -0.22204 -0.16674 -0.40192 *
+ * H 53 -0.07834 1.50042 1.74272 *
+ * H 54 0.10540 -1.72968 -1.58381 *
+ * I 1 -0.10870 -12.46225 -12.33342 *
+ * I 2 0.00489 5.44411 5.48021 *
+ * *
+ ******************************************************************************
+
+ ***************** Stress Tensor *****************
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -9.946609 -0.083250 -0.134237 *
+ * y -0.083250 -34.706566 -24.692802 *
+ * z -0.134237 -24.692802 -34.989554 *
+ * *
+ * Pressure: 26.5476 *
+ * *
+ *************************************************
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x MD Data: x
+ x x
+ x time : 0.001000 ps x
+ x x
+ x Potential Energy: -2394.329415 eV x
+ x Kinetic Energy: 9.246396 eV x
+ x Total Energy: -2385.083019 eV x
+ x Enthalpy: -2340.087972 eV x
+ x Hamilt Energy: -2340.087972 eV x
+ x x
+ x Temperature: 1300.605846 K x
+ x T/=0 Pressure: 30.657552 GPa x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+--------------------------------------------------------------------------------
+ ... finished MD iteration 2
+
+================================================================================
+ Starting MD iteration 3 ...
+================================================================================
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 4.9344898 4.9344898 0.0000000 0.6366601 0.6366601 -0.6366601
+ 4.9344898 0.0000000 4.9344898 0.6366601 -0.6366601 0.6366601
+ 0.0000000 4.9344898 4.9344898 -0.6366601 0.6366601 0.6366601
+
+ Lattice parameters(A) Cell Angles
+ a = 6.978422 alpha = 60.000000
+ b = 6.978422 beta = 60.000000
+ c = 6.978422 gamma = 60.000000
+
+ Current cell volume = 240.301655 A**3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x------------------------------------------------------------x
+ x H 1 0.252583 0.250607 0.459558 x
+ x H 2 -0.251011 -0.249294 -0.460777 x
+ x H 3 -0.004079 0.001939 0.058309 x
+ x H 4 0.003799 -0.001370 -0.051828 x
+ x H 5 -0.494996 -0.496814 -0.449484 x
+ x H 6 0.497696 -0.499822 0.449652 x
+ x H 7 0.296358 -0.061224 0.010855 x
+ x H 8 0.291753 -0.059656 0.119389 x
+ x H 9 0.439289 0.203358 -0.146695 x
+ x H 10 0.430829 0.206174 -0.256199 x
+ x H 11 0.437545 -0.439949 0.257800 x
+ x H 12 0.438608 -0.443049 0.151315 x
+ x H 13 -0.438521 0.430639 -0.248202 x
+ x H 14 -0.436411 0.447120 -0.156787 x
+ x H 15 0.206064 -0.196765 0.487014 x
+ x H 16 0.194677 -0.194615 0.385477 x
+ x H 17 0.203259 0.435566 -0.385981 x
+ x H 18 0.196110 0.443299 -0.493336 x
+ x H 19 0.445763 -0.208181 -0.386705 x
+ x H 20 0.439876 -0.206177 -0.490867 x
+ x H 21 -0.205155 0.436546 0.255792 x
+ x H 22 -0.201265 0.443676 0.149501 x
+ x H 23 -0.202142 -0.443862 0.498633 x
+ x H 24 -0.199157 -0.438146 0.387445 x
+ x H 25 -0.435863 0.196138 0.491041 x
+ x H 26 -0.437822 0.202871 0.380527 x
+ x H 27 -0.437167 -0.199601 0.256794 x
+ x H 28 -0.435058 -0.198286 0.141139 x
+ x H 29 0.058352 0.302419 -0.007238 x
+ x H 30 0.057010 0.293192 -0.105016 x
+ x H 31 -0.293524 0.058532 -0.007196 x
+ x H 32 -0.298957 0.057250 -0.107124 x
+ x H 33 -0.069143 0.308007 -0.248546 x
+ x H 34 -0.059154 0.296416 -0.356851 x
+ x H 35 -0.202589 0.203475 -0.388049 x
+ x H 36 -0.191455 0.198268 -0.493040 x
+ x H 37 -0.059217 -0.299797 0.115905 x
+ x H 38 -0.060768 -0.293862 0.008418 x
+ x H 39 0.201818 -0.439145 -0.146211 x
+ x H 40 0.201320 -0.441753 -0.257974 x
+ x H 41 -0.296091 0.300731 0.107483 x
+ x H 42 -0.304379 0.293033 0.011922 x
+ x H 43 0.053969 -0.055458 -0.245931 x
+ x H 44 0.060053 -0.062476 -0.349265 x
+ x H 45 0.057624 -0.293760 0.355138 x
+ x H 46 0.059911 -0.298763 0.251403 x
+ x H 47 -0.300426 -0.058374 0.349048 x
+ x H 48 -0.301663 -0.060537 0.243001 x
+ x H 49 -0.062803 0.060523 0.352757 x
+ x H 50 -0.060238 0.063339 0.241390 x
+ x H 51 0.298620 0.059934 -0.246517 x
+ x H 52 0.307223 0.058683 -0.360279 x
+ x H 53 0.296400 -0.302826 -0.009230 x
+ x H 54 0.303208 -0.300090 -0.117306 x
+ x I 1 0.250203 0.250350 0.249438 x
+ x I 2 -0.250129 -0.250414 -0.249868 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Energy gain Timer <-- SCF
+ per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.39647944E+003 184.58 <-- SCF
+ 1 -2.39702349E+003 9.71530636E-003 193.91 <-- SCF
+ 2 -2.39702360E+003 1.88711330E-006 202.49 <-- SCF
+ 3 -2.39702360E+003 3.15855524E-009 211.60 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy = -2397.023600256 eV
+(energy not corrected for finite basis set)
+
+
+ *********************************** Forces ***********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 0.05314 3.23292 3.22939 *
+ * H 2 0.03812 -3.39237 -3.30747 *
+ * H 3 0.00432 0.07775 -0.00071 *
+ * H 4 0.04514 -0.14053 -0.15274 *
+ * H 5 -0.01352 0.34452 0.35774 *
+ * H 6 -0.04477 -0.37029 -0.41872 *
+ * H 7 -0.01154 -0.34916 -0.46811 *
+ * H 8 0.02827 0.39710 0.46111 *
+ * H 9 -0.03417 -0.38790 -0.33113 *
+ * H 10 0.08384 0.50092 0.44054 *
+ * H 11 0.05113 0.23395 0.40821 *
+ * H 12 0.00554 -0.26227 -0.37439 *
+ * H 13 -0.31644 -1.24147 -1.57488 *
+ * H 14 0.28372 1.20546 1.54549 *
+ * H 15 -0.00174 0.61358 0.33099 *
+ * H 16 -0.04937 -0.43539 -0.57798 *
+ * H 17 0.00419 0.62654 0.47592 *
+ * H 18 0.28023 -0.43103 -0.07041 *
+ * H 19 -0.08931 0.55634 0.64960 *
+ * H 20 -0.06088 -0.70428 -0.45677 *
+ * H 21 -0.22795 1.56473 1.49107 *
+ * H 22 0.16697 -1.67181 -1.49270 *
+ * H 23 -0.29232 0.39505 0.08832 *
+ * H 24 0.05427 -0.62419 -0.53466 *
+ * H 25 0.04703 0.33668 0.21513 *
+ * H 26 0.15575 -0.22417 -0.18833 *
+ * H 27 -0.09950 -0.64959 -0.71960 *
+ * H 28 -0.09816 0.56021 0.50153 *
+ * H 29 0.13201 1.05586 1.04699 *
+ * H 30 -0.13186 -0.93920 -1.09001 *
+ * H 31 0.17421 0.97851 1.01750 *
+ * H 32 -0.03151 -1.17138 -1.17402 *
+ * H 33 -0.04577 0.04658 0.08674 *
+ * H 34 -0.11629 0.08059 -0.02151 *
+ * H 35 -0.17621 1.10245 1.48787 *
+ * H 36 0.04147 -1.23939 -1.21579 *
+ * H 37 -0.00767 0.59568 0.57033 *
+ * H 38 0.03113 -0.76816 -0.66865 *
+ * H 39 -0.01087 -0.39834 -0.48897 *
+ * H 40 0.10068 0.46774 0.58199 *
+ * H 41 0.19646 1.01094 0.90088 *
+ * H 42 -0.14922 -0.77401 -0.90243 *
+ * H 43 0.03286 1.01454 0.94961 *
+ * H 44 0.01064 -0.89139 -0.95112 *
+ * H 45 0.11798 0.72289 0.72873 *
+ * H 46 0.04739 -0.68638 -0.90425 *
+ * H 47 0.26579 0.09086 0.34958 *
+ * H 48 -0.01634 -0.33402 -0.46321 *
+ * H 49 -0.04860 0.19307 0.05139 *
+ * H 50 0.01953 -0.20341 -0.02226 *
+ * H 51 -0.07287 0.05272 0.14775 *
+ * H 52 -0.32908 0.38550 0.05710 *
+ * H 53 -0.06863 0.93963 1.16792 *
+ * H 54 0.09874 -1.15217 -0.98554 *
+ * I 1 -0.03610 -4.24207 -4.15019 *
+ * I 2 0.01016 4.30105 4.36715 *
+ * *
+ ******************************************************************************
+
+ ***************** Stress Tensor *****************
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -11.425199 -0.052406 -0.079303 *
+ * y -0.052406 -24.423770 -12.965184 *
+ * z -0.079303 -12.965184 -24.741571 *
+ * *
+ * Pressure: 20.1968 *
+ * *
+ *************************************************
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x MD Data: x
+ x x
+ x time : 0.001500 ps x
+ x x
+ x Potential Energy: -2397.023600 eV x
+ x Kinetic Energy: 11.068798 eV x
+ x Total Energy: -2385.954802 eV x
+ x Enthalpy: -2340.960550 eV x
+ x Hamilt Energy: -2340.960537 eV x
+ x x
+ x Temperature: 1556.946417 K x
+ x T/=0 Pressure: 25.116820 GPa x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+--------------------------------------------------------------------------------
+ ... finished MD iteration 3
+
diff --git a/tests/tests_data/valid_castep_castep/geom.castep b/tests/tests_data/valid_castep_castep/geom.castep
new file mode 100644
index 0000000000000000000000000000000000000000..cddcb966000d3cbfcaf830b9d98becadc4e1d14a
--- /dev/null
+++ b/tests/tests_data/valid_castep_castep/geom.castep
@@ -0,0 +1,2177 @@
+ +-------------------------------------------------+
+ | |
+ | CCC AA SSS TTTTT EEEEE PPPP |
+ | C A A S T E P P |
+ | C AAAA SS T EEE PPPP |
+ | C A A S T E P |
+ | CCC A A SSS T EEEEE P |
+ | |
+ +-------------------------------------------------+
+ | |
+ | Welcome to Academic Release CASTEP version 19.11|
+ | Ab Initio Total Energy Program |
+ | |
+ | Authors: |
+ | M. Segall, M. Probert, C. Pickard, P. Hasnip, |
+ | S. Clark, K. Refson, J. R. Yates, M. Payne |
+ | |
+ | Contributors: |
+ | P. Lindan, P. Haynes, J. White, V. Milman, |
+ | N. Govind, M. Gibson, P. Tulip, V. Cocula, |
+ | B. Montanari, D. Quigley, M. Glover, |
+ | L. Bernasconi, A. Perlov, M. Plummer, |
+ | E. McNellis, J. Meyer, J. Gale, D. Jochym |
+ | J. Aarons, B. Walker, R. Gillen, D. Jones |
+ | T. Green, I. J. Bush, C. J. Armstrong, |
+ | E. J. Higgins, E. L. Brown, M. S. McFly, |
+ | J. Wilkins, B-C. Shih, P. J. P. Byrne |
+ | |
+ | Copyright (c) 2000 - 2018 |
+ | |
+ | Distributed under the terms of an |
+ | Agreement between the United Kingdom |
+ | Car-Parrinello (UKCP) Consortium, |
+ | Daresbury Laboratory and Accelrys, Inc. |
+ | |
+ | Please cite |
+ | |
+ | "First principles methods using CASTEP" |
+ | |
+ | Zeitschrift fuer Kristallographie |
+ | 220(5-6) pp. 567-570 (2005) |
+ | |
+ | S. J. Clark, M. D. Segall, C. J. Pickard, |
+ | P. J. Hasnip, M. J. Probert, K. Refson, |
+ | M. C. Payne |
+ | |
+ | in all publications arising from |
+ | your use of CASTEP |
+ | |
+ +-------------------------------------------------+
+ | |
+ | http://www.castep.org |
+ | |
+ +-------------------------------------------------+
+
+
+
+ Compiled for linux_x86_64_gfortran9.0 on Thu, 13 May 2021 15:52:33 +0100
+ from code version af76f8667f84+ Castep191_branch Tue, 20 Aug 2019 10:55:42 +0100
+ Compiler: GNU Fortran 9.3.0; Optimisation: fast
+ MATHLIBS: openblas (LAPACK version 3.9.0)
+ FFT Lib : fftw3 version fftw-3.3.8-sse2-avx
+ Fundamental constants values: CODATA 2014
+
+ Run started: Wed, 10 Aug 2022 15:37:59 +0100
+ Warning - deprecated keyword SECONDD_METHOD found in input file
+ - preferred usage is PHONON_METHOD
+
+ Atomic calculation performed for H: 1s1
+
+ Converged in 41 iterations to an ae energy of -12.488 eV
+
+ ============================================================
+ | Pseudopotential Report - Date of generation 10-08-2022 |
+ ------------------------------------------------------------
+ | Element: H Ionic charge: 1.00 Level of theory: PBE |
+ | Atomic Solver: Koelling-Harmon |
+ | |
+ | Reference Electronic Structure |
+ | Orbital Occupation Energy |
+ | 1s 1.000 -0.239 |
+ | |
+ | Pseudopotential Definition |
+ | Beta l e Rc scheme norm |
+ | 1 0 -0.239 0.599 qc 0 |
+ | 2 0 0.250 0.599 qc 0 |
+ | loc 1 0.000 0.599 pn 0 |
+ | |
+ | Augmentation charge Rinner = 0.421 |
+ | No partial core correction |
+ ------------------------------------------------------------
+ | "1|0.6|13|15|17|10(qc=8)" |
+ ------------------------------------------------------------
+ | Author: Chris J. Pickard, Cambridge University |
+ ============================================================
+
+ Atomic calculation performed for Ra:
+ 1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 4f14 5s2 5p6 5d10 6s2 6p6 7s2
+
+ Converged in 82 iterations to an ae energy of -679579.073 eV
+
+ ============================================================
+ | Pseudopotential Report - Date of generation 10-08-2022 |
+ ------------------------------------------------------------
+ | Element: Ra Ionic charge: 10.00 Level of theory: PBE |
+ | Atomic Solver: Koelling-Harmon |
+ | |
+ | Reference Electronic Structure |
+ | Orbital Occupation Energy |
+ | 6s 2.000 -1.285 |
+ | 6p 6.000 -0.609 |
+ | 7s 2.000 -0.121 |
+ | |
+ | Pseudopotential Definition |
+ | Beta l e Rc scheme norm |
+ | 1 0 -1.285 1.992 qc 0 |
+ | 2 0 -0.121 1.992 qc 0 |
+ | 3 0 0.250 1.992 qc 0 |
+ | 4 1 -0.609 1.992 qc 0 |
+ | 5 1 0.250 1.992 qc 0 |
+ | loc 2 0.000 1.992 pn 0 |
+ | |
+ | Augmentation charge Rinner = 1.404 |
+ | Partial core correction Rc = 1.404 |
+ ------------------------------------------------------------
+ | "2|2.0|5|6|7|60U:70:61" |
+ ------------------------------------------------------------
+ | Author: Chris J. Pickard, Cambridge University |
+ ============================================================
+
+ Pseudo atomic calculation performed for H 1s1
+
+ Converged in 12 iterations to a total energy of -12.4598 eV
+
+ Pseudo atomic calculation performed for Ra 6s2 6p6 7s2
+
+ Converged in 23 iterations to a total energy of -1286.5764 eV
+ Calculation parallelised over 8 processes.
+ Data is distributed by k-point(8-way)
+
+ ************************************ Title ************************************
+
+
+ ***************************** General Parameters ******************************
+
+ output verbosity : normal (1)
+ write checkpoint data to : 95.check
+ type of calculation : geometry optimization
+ stress calculation : on
+ density difference calculation : off
+ electron localisation func (ELF) calculation : off
+ Hirshfeld analysis : off
+ unlimited duration calculation
+ timing information : on
+ memory usage estimate : on
+ write extra output files : on
+ write final potential to formatted file : off
+ write final density to formatted file : off
+ write structure in CELL formatted file : on
+ write BibTeX reference list : on
+ write OTFG pseudopotential files : on
+ write electrostatic potential file : on
+ write bands file : on
+ checkpoint writing : both castep_bin and check files
+
+ output length unit : A
+ output mass unit : amu
+ output time unit : ps
+ output charge unit : e
+ output spin unit : hbar/2
+ output energy unit : eV
+ output force unit : eV/A
+ output velocity unit : A/ps
+ output pressure unit : GPa
+ output inv_length unit : 1/A
+ output frequency unit : cm-1
+ output force constant unit : eV/A**2
+ output volume unit : A**3
+ output IR intensity unit : (D/A)**2/amu
+ output dipole unit : D
+ output efield unit : eV/A/e
+ output entropy unit : J/mol/K
+
+ wavefunctions paging : none
+ random number generator seed : 12
+ data distribution : optimal for this architecture
+ optimization strategy : maximize speed(+++)
+
+ *********************** Exchange-Correlation Parameters ***********************
+
+ using functional : Perdew Burke Ernzerhof
+ relativistic treatment : Koelling-Harmon
+ DFT+D: Semi-empirical dispersion correction : off
+
+ ************************* Pseudopotential Parameters **************************
+
+ pseudopotential representation : reciprocal space
+ <beta|phi> representation : reciprocal space
+ spin-orbit coupling : off
+
+ **************************** Basis Set Parameters *****************************
+
+ basis set accuracy : FINE
+ plane wave basis set cut-off : 462.5936 eV
+ size of standard grid : 1.7500
+ size of fine gmax : 19.2831 1/A
+ finite basis set correction : automatic
+ number of sample energies : 3
+ sample spacing : 5.0000 eV
+
+ **************************** Electronic Parameters ****************************
+
+ number of electrons : 28.00
+ net charge of system : 0.000
+ treating system as non-spin-polarized
+ number of bands : 18
+
+ ********************* Electronic Minimization Parameters **********************
+
+ Method: Treating system as metallic with density mixing treatment of electrons,
+ and number of SD steps : 1
+ and number of CG steps : 4
+
+ total energy / atom convergence tol. : 0.1000E-04 eV
+ eigen-energy convergence tolerance : 0.1000E-05 eV
+ max force / atom convergence tol. : ignored
+ convergence tolerance window : 3 cycles
+ max. number of SCF cycles : 30
+ number of fixed-spin iterations : 10
+ smearing scheme : Gaussian
+ smearing width : 0.2000 eV
+ Fermi energy convergence tolerance : 0.2721E-13 eV
+ periodic dipole correction : NONE
+
+ ************************** Density Mixing Parameters **************************
+
+ density-mixing scheme : Broyden
+ max. length of mixing history : 20
+ charge density mixing amplitude : 0.8000
+
+ *********************** Population Analysis Parameters ************************
+
+ Population analysis with cutoff : 3.000 A
+ Population analysis output : summary and pdos components
+
+ ********************** Geometry Optimization Parameters ***********************
+
+ optimization method : LBFGS
+ max. no. of LBFGS updates : unbounded
+ variable cell method : fixed basis quality
+ max. number of steps : 100
+ estimated bulk modulus : 500.0 GPa
+ estimated <frequency> : 1668. cm-1
+ geom line minimiser : on
+ with line minimiser tolerance : 0.4000
+ total energy convergence tolerance : 0.2000E-04 eV/atom
+ max ionic |force| tolerance : 0.1000E-04 eV/A
+ max ionic |displacement| tolerance : 0.1000E-02 A
+ max |stress component| tolerance : 0.1000 GPa
+ convergence tolerance window : 2 steps
+ backup results every : 5 steps
+ write geom trajectory file : on
+
+ *******************************************************************************
+
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9640232 -0.0000000 -0.0000000 2.119816505 0.000000000 0.000000000
+ -0.0000000 2.9640232 0.0000000 0.000000000 2.119816505 -0.000000000
+ -0.0000000 0.0000000 7.0990150 0.000000000 -0.000000000 0.885078470
+
+ Lattice parameters(A) Cell Angles
+ a = 2.964023 alpha = 90.000000
+ b = 2.964023 beta = 90.000000
+ c = 7.099015 gamma = 90.000000
+
+ Current cell volume = 62.367924 A**3
+ density = 7.376605 AMU/A**3
+ = 12.249140 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+ Total number of ions in cell = 10
+ Total number of species in cell = 2
+ Max number of any one species = 8
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x----------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318951 x
+ x H 2 0.500000 0.500000 0.818951 x
+ x H 3 -0.000000 -0.000000 0.681049 x
+ x H 4 0.500000 0.500000 0.181049 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+ No user defined ionic velocities
+
+ -------------------------------
+ Details of Species
+ -------------------------------
+
+ Mass of species in AMU
+ H 1.0079400
+ Ra 226.0000000
+
+ Electric Quadrupole Moment (Barn)
+ H 0.0028600 Isotope 2
+ Ra 1.2100000 Isotope223
+
+ Files used for pseudopotentials:
+ H 1|0.6|13|15|17|10(qc=8)
+ Ra 2|2.0|5|6|7|60U:70:61
+
+ -------------------------------
+ k-Points For BZ Sampling
+ -------------------------------
+ MP grid size for SCF calculation is 12 12 12
+ with an offset of 0.000 0.000 0.000
+ Number of kpoints used = 126
+
+ -------------------------------
+ Symmetry and Constraints
+ -------------------------------
+
+ Cell is a supercell containing 2 primitive cells
+ Maximum deviation from symmetry = 0.118222E-14 ANG
+
+ Number of symmetry operations = 32
+ Number of ionic constraints = 3
+ Point group of crystal = 15: D4h, 4/mmm, 4/m 2/m 2/m
+ Space group of crystal = 139: I4/mmm, -I 4 2
+
+ Set iprint > 1 for details on symmetry rotations/translations
+
+ Centre of mass is constrained
+ Set iprint > 1 for details of linear ionic constraints
+
+ Number of cell constraints= 4
+ Cell constraints are: 1 1 3 0 0 0
+
+ External pressure/stress (GPa)
+ 95.00000 0.00000 0.00000
+ 95.00000 0.00000
+ 95.00000
+
++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
+| Memory Disk |
+| Baseline code, static data and system overhead 290.0 MB 0.0 MB |
+| BLAS internal memory storage 0.0 MB 0.0 MB |
+| Model and support data 45.9 MB 0.0 MB |
+| Electronic energy minimisation requirements 18.1 MB 0.0 MB |
+| Force calculation requirements 2.6 MB 0.0 MB |
+| Stress calculation requirements 2.9 MB 0.0 MB |
+| ----------------------------- |
+| Approx. total storage required per process 354.0 MB 0.0 MB |
+| |
+| Requirements will fluctuate during execution and may exceed these estimates |
++-----------------------------------------------------------------------------+
+Calculating finite basis set correction with 3 cut-off energies.
+Calculating total energy with cut-off of 452.594 eV.
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -1.30615921E+003 0.00000000E+000 7.16 <-- SCF
+ Warning: There are no empty bands for at least one kpoint and spin; this may
+ slow the convergence and/or lead to an inaccurate groundstate.
+ If this warning persists, you should consider increasing nextra_bands
+ and/or reducing smearing_width in the param file.
+ Recommend using nextra_bands of 6 to 14.
+ 1 -2.61405935E+003 3.46174568E+000 1.30790014E+002 8.04 <-- SCF
+ 2 -2.68989198E+003 9.77834222E-002 7.58326338E+000 8.64 <-- SCF
+ 3 -2.69168425E+003 -5.37088008E-002 1.79226658E-001 9.14 <-- SCF
+ 4 -2.69015884E+003 5.67368888E-001 -1.52540722E-001 9.81 <-- SCF
+ 5 -2.69015619E+003 6.31965236E-001 -2.64892263E-004 10.84 <-- SCF
+ 6 -2.69015705E+003 6.31950410E-001 8.57218455E-005 11.64 <-- SCF
+ 7 -2.69015708E+003 6.33245963E-001 2.77078350E-006 12.17 <-- SCF
+ 8 -2.69015708E+003 6.33189039E-001 7.62543774E-008 12.63 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2690.122546861 eV
+Final free energy (E-TS) = -2690.157080108 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2690.139813485 eV
+
+Calculating total energy with cut-off of 457.594 eV.
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.69012255E+003 0.00000000E+000 12.85 <-- SCF
+ 1 -2.69017015E+003 6.31589233E-001 4.76070630E-003 13.36 <-- SCF
+ 2 -2.69017015E+003 6.31589066E-001 1.75661622E-007 13.75 <-- SCF
+ 3 -2.69017016E+003 6.31993058E-001 1.03229575E-006 14.11 <-- SCF
+ 4 -2.69017017E+003 6.32043004E-001 9.19262036E-008 14.48 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2690.135640051 eV
+Final free energy (E-TS) = -2690.170165875 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2690.152902963 eV
+
+Calculating total energy with cut-off of 462.594 eV.
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.69013564E+003 0.00000000E+000 14.70 <-- SCF
+ 1 -2.69018243E+003 6.30843800E-001 4.67893681E-003 15.21 <-- SCF
+ 2 -2.69018243E+003 6.30843633E-001 1.75883548E-007 15.57 <-- SCF
+ 3 -2.69018244E+003 6.31210035E-001 9.73720891E-007 15.93 <-- SCF
+ 4 -2.69018244E+003 6.31258443E-001 9.23395441E-008 16.31 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2690.147924655 eV
+Final free energy (E-TS) = -2690.182441105 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2690.165182880 eV
+
+ For future reference: finite basis dEtot/dlog(Ecut) = -1.158894eV
+ Total energy corrected for finite basis set = -2690.182502 eV
+
++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
+| Memory Disk |
+| Model and support data 56.0 MB 0.0 MB |
+| Electronic energy minimisation requirements 18.1 MB 0.0 MB |
+| Geometry minimisation requirements 25.2 MB 0.0 MB |
+| ----------------------------- |
+| Approx. total storage required per process 99.3 MB 0.0 MB |
+| |
+| Requirements will fluctuate during execution and may exceed these estimates |
++-----------------------------------------------------------------------------+
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 0.00000 0.00000 -0.00001 *
+ * H 2 0.00000 -0.00000 -0.00001 *
+ * H 3 -0.00000 0.00000 0.00001 *
+ * H 4 -0.00000 0.00000 0.00001 *
+ * H 5 -0.00000 -0.00000 -0.00000 *
+ * H 6 -0.00000 -0.00000 0.00000 *
+ * H 7 0.00000 0.00000 -0.00000 *
+ * H 8 0.00000 0.00000 0.00000 *
+ * Ra 1 -0.00000 0.00000 -0.00000 *
+ * Ra 2 0.00000 0.00000 -0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -90.011421 0.000000 -0.000000 *
+ * y 0.000000 -90.011421 0.000000 *
+ * z -0.000000 0.000000 -90.011247 *
+ * *
+ * Pressure: 90.0114 *
+ * *
+ *************************************************
+ LBFGS: finished iteration 0 with enthalpy= -2.65320186E+003 eV
+
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | Parameter | value | tolerance | units | OK? | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | dE/ion | 0.000000E+000 | 2.000000E-005 | eV | No | <-- LBFGS
+ | |F|max | 8.807921E-006 | 1.000000E-005 | eV/A | Yes | <-- LBFGS
+ | |dR|max | 0.000000E+000 | 1.000000E-003 | A | No | <-- LBFGS
+ | Smax | 4.988753E+000 | 1.000000E-001 | GPa | No | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+
+
+================================================================================
+ Starting LBFGS iteration 1 ...
+================================================================================
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.123607 | -2653.201855 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: starting iteration 1 with trial guess (lambda= 1.000000)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9541657 -0.0000000 -0.0000000 2.126889944 0.000000000 0.000000000
+ -0.0000000 2.9541657 0.0000000 0.000000000 2.126889944 -0.000000000
+ -0.0000000 0.0000000 7.0754048 0.000000000 -0.000000000 0.888031918
+
+ Lattice parameters(A) Cell Angles
+ a = 2.954166 alpha = 90.000000
+ b = 2.954166 beta = 90.000000
+ c = 7.075405 gamma = 90.000000
+
+ Current cell volume = 61.747730 A**3
+ density = 7.450695 amu/A**3
+ = 12.372170 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318951 x
+ x H 2 0.500000 0.500000 0.818951 x
+ x H 3 -0.000000 -0.000000 0.681049 x
+ x H 4 0.500000 0.500000 0.181049 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68977778E+003 0.00000000E+000 17.33 <-- SCF
+ 1 -2.68983397E+003 6.50450768E-001 5.61953397E-003 18.12 <-- SCF
+ 2 -2.68983420E+003 6.50445895E-001 2.22139113E-005 18.88 <-- SCF
+ 3 -2.68982795E+003 6.64614576E-001 -6.25115688E-004 19.45 <-- SCF
+ 4 -2.68982784E+003 6.64300672E-001 -1.06985901E-005 20.06 <-- SCF
+ 5 -2.68982784E+003 6.63918669E-001 2.14673013E-007 20.47 <-- SCF
+ 6 -2.68982784E+003 6.63828797E-001 8.64643397E-008 20.87 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.792739794 eV
+Final free energy (E-TS) = -2689.827841473 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.810290634 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 -0.00000 -0.00000 0.00125 *
+ * H 2 -0.00000 0.00000 0.00125 *
+ * H 3 0.00000 0.00000 -0.00125 *
+ * H 4 0.00000 -0.00000 -0.00125 *
+ * H 5 -0.00000 -0.00000 -0.00000 *
+ * H 6 0.00000 -0.00000 0.00000 *
+ * H 7 0.00000 0.00000 -0.00000 *
+ * H 8 0.00000 0.00000 -0.00000 *
+ * Ra 1 -0.00000 -0.00000 -0.00000 *
+ * Ra 2 -0.00000 -0.00000 -0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -93.305358 0.000000 -0.000000 *
+ * y 0.000000 -93.305358 -0.000000 *
+ * z -0.000000 -0.000000 -93.879527 *
+ * *
+ * Pressure: 93.4967 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.123607 | -2653.201855 | <-- min LBFGS
+ | trial step | 1.000000 | 0.037000 | -2653.214824 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: improving iteration 1 with line minimization (lambda= 1.427212)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9499544 -0.0000000 -0.0000000 2.129926216 0.000000000 0.000000000
+ -0.0000000 2.9499544 0.0000000 0.000000000 2.129926216 -0.000000000
+ -0.0000000 0.0000000 7.0653183 0.000000000 -0.000000000 0.889299686
+
+ Lattice parameters(A) Cell Angles
+ a = 2.949954 alpha = 90.000000
+ b = 2.949954 beta = 90.000000
+ c = 7.065318 gamma = 90.000000
+
+ Current cell volume = 61.484033 A**3
+ density = 7.482650 amu/A**3
+ = 12.425233 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318951 x
+ x H 2 0.500000 0.500000 0.818951 x
+ x H 3 -0.000000 -0.000000 0.681049 x
+ x H 4 0.500000 0.500000 0.181049 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68963470E+003 0.00000000E+000 21.83 <-- SCF
+ 1 -2.68967377E+003 6.72167130E-001 3.90730132E-003 22.43 <-- SCF
+ 2 -2.68967381E+003 6.72166360E-001 3.83862328E-006 23.26 <-- SCF
+ 3 -2.68967267E+003 6.78202312E-001 -1.13755371E-004 23.84 <-- SCF
+ 4 -2.68967265E+003 6.78113653E-001 -2.35360822E-006 24.60 <-- SCF
+ 5 -2.68967265E+003 6.77935370E-001 1.84973055E-007 25.31 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.637293811 eV
+Final free energy (E-TS) = -2689.672649027 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.654971419 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 -0.00000 -0.00000 0.00189 *
+ * H 2 0.00000 -0.00000 0.00189 *
+ * H 3 0.00000 0.00000 -0.00189 *
+ * H 4 0.00000 0.00000 -0.00189 *
+ * H 5 0.00000 0.00000 0.00000 *
+ * H 6 0.00000 0.00000 -0.00000 *
+ * H 7 -0.00000 -0.00000 -0.00000 *
+ * H 8 -0.00000 -0.00000 0.00000 *
+ * Ra 1 -0.00000 0.00000 -0.00000 *
+ * Ra 2 -0.00000 0.00000 -0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -94.737913 0.000000 -0.000000 *
+ * y 0.000000 -94.737913 0.000000 *
+ * z -0.000000 0.000000 -95.561163 *
+ * *
+ * Pressure: 95.0123 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.123607 | -2653.201855 | <-- min LBFGS
+ | trial step | 1.000000 | 0.037000 | -2653.214824 | <-- min LBFGS
+ | line step | 1.427212 | -0.000303 | -2653.216072 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+ LBFGS: finished iteration 1 with enthalpy= -2.65321607E+003 eV
+
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | Parameter | value | tolerance | units | OK? | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | dE/ion | 1.421715E-003 | 2.000000E-005 | eV | No | <-- LBFGS
+ | |F|max | 1.892277E-003 | 1.000000E-005 | eV/A | No | <-- LBFGS
+ | |dR|max | 2.658517E-008 | 1.000000E-003 | A | Yes | <-- LBFGS
+ | Smax | 5.611633E-001 | 1.000000E-001 | GPa | No | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+
+
+================================================================================
+ Starting LBFGS iteration 2 ...
+================================================================================
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.009513 | -2653.216072 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: starting iteration 2 with trial guess (lambda= 1.000000)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9493947 -0.0000000 -0.0000000 2.130330407 0.000000000 0.000000000
+ -0.0000000 2.9493947 0.0000000 0.000000000 2.130330407 -0.000000000
+ -0.0000000 0.0000000 7.0678276 0.000000000 -0.000000000 0.888983953
+
+ Lattice parameters(A) Cell Angles
+ a = 2.949395 alpha = 90.000000
+ b = 2.949395 beta = 90.000000
+ c = 7.067828 gamma = 90.000000
+
+ Current cell volume = 61.482533 A**3
+ density = 7.482833 amu/A**3
+ = 12.425536 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318951 x
+ x H 2 0.500000 0.500000 0.818951 x
+ x H 3 -0.000000 -0.000000 0.681049 x
+ x H 4 0.500000 0.500000 0.181049 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68963626E+003 0.00000000E+000 26.07 <-- SCF
+ 1 -2.68967199E+003 6.83168531E-001 3.57244446E-003 26.71 <-- SCF
+ 2 -2.68967199E+003 6.83168499E-001 8.46120995E-008 27.14 <-- SCF
+ 3 -2.68967195E+003 6.81338120E-001 -4.20267884E-006 27.52 <-- SCF
+ 4 -2.68967195E+003 6.81366293E-001 5.50526674E-008 27.90 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.636608328 eV
+Final free energy (E-TS) = -2689.671946007 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.654277167 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 0.00000 0.00000 -0.00264 *
+ * H 2 -0.00000 -0.00000 -0.00264 *
+ * H 3 -0.00000 -0.00000 0.00264 *
+ * H 4 0.00000 -0.00000 0.00264 *
+ * H 5 -0.00000 -0.00000 -0.00000 *
+ * H 6 -0.00000 -0.00000 -0.00000 *
+ * H 7 0.00000 0.00000 -0.00000 *
+ * H 8 0.00000 0.00000 0.00000 *
+ * Ra 1 0.00000 -0.00000 -0.00000 *
+ * Ra 2 0.00000 -0.00000 -0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -94.851251 0.000000 0.000000 *
+ * y 0.000000 -94.851251 0.000000 *
+ * z 0.000000 0.000000 -95.350939 *
+ * *
+ * Pressure: 95.0178 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.009513 | -2653.216072 | <-- min LBFGS
+ | trial step | 1.000000 | 0.005760 | -2653.216191 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: improving iteration 2 with line minimization (lambda= 2.534715)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9485358 -0.0000000 -0.0000000 2.130951024 0.000000000 0.000000000
+ -0.0000000 2.9485358 0.0000000 0.000000000 2.130951024 -0.000000000
+ -0.0000000 0.0000000 7.0716787 0.000000000 -0.000000000 0.888499829
+
+ Lattice parameters(A) Cell Angles
+ a = 2.948536 alpha = 90.000000
+ b = 2.948536 beta = 90.000000
+ c = 7.071679 gamma = 90.000000
+
+ Current cell volume = 61.480207 A**3
+ density = 7.483116 amu/A**3
+ = 12.426006 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318952 x
+ x H 2 0.500000 0.500000 0.818952 x
+ x H 3 -0.000000 -0.000000 0.681048 x
+ x H 4 0.500000 0.500000 0.181048 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68963481E+003 0.00000000E+000 28.61 <-- SCF
+ 1 -2.68967075E+003 6.89388246E-001 3.59414440E-003 29.12 <-- SCF
+ 2 -2.68967075E+003 6.89388185E-001 9.52199344E-008 29.51 <-- SCF
+ 3 -2.68967065E+003 6.86740650E-001 -9.72204180E-006 29.96 <-- SCF
+ 4 -2.68967065E+003 6.86845208E-001 4.82597923E-011 30.36 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.635344489 eV
+Final free energy (E-TS) = -2689.670652110 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.652998300 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 0.00000 -0.00000 -0.00964 *
+ * H 2 0.00000 -0.00000 -0.00964 *
+ * H 3 -0.00000 0.00000 0.00964 *
+ * H 4 0.00000 0.00000 0.00964 *
+ * H 5 0.00000 0.00000 -0.00000 *
+ * H 6 0.00000 0.00000 -0.00000 *
+ * H 7 -0.00000 -0.00000 0.00000 *
+ * H 8 -0.00000 -0.00000 -0.00000 *
+ * Ra 1 -0.00000 0.00000 0.00000 *
+ * Ra 2 -0.00000 0.00000 0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -94.992185 0.000000 -0.000000 *
+ * y 0.000000 -94.992185 -0.000000 *
+ * z -0.000000 -0.000000 -95.012541 *
+ * *
+ * Pressure: 94.9990 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.009513 | -2653.216072 | <-- min LBFGS
+ | trial step | 1.000000 | 0.005760 | -2653.216191 | <-- min LBFGS
+ | line step | 2.534715 | 0.000223 | -2653.216263 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+ LBFGS: finished iteration 2 with enthalpy= -2.65321626E+003 eV
+
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | Parameter | value | tolerance | units | OK? | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | dE/ion | 1.903378E-005 | 2.000000E-005 | eV | Yes | <-- LBFGS
+ | |F|max | 9.643572E-003 | 1.000000E-005 | eV/A | No | <-- LBFGS
+ | |dR|max | 1.007960E-005 | 1.000000E-003 | A | Yes | <-- LBFGS
+ | Smax | 1.254083E-002 | 1.000000E-001 | GPa | Yes | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+
+
+================================================================================
+ Starting LBFGS iteration 3 ...
+================================================================================
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.001159 | -2653.216263 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: starting iteration 3 with trial guess (lambda= 1.000000)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9484930 -0.0000000 -0.0000000 2.130981950 0.000000000 0.000000000
+ -0.0000000 2.9484930 0.0000000 0.000000000 2.130981950 -0.000000000
+ -0.0000000 0.0000000 7.0718447 0.000000000 -0.000000000 0.888478971
+
+ Lattice parameters(A) Cell Angles
+ a = 2.948493 alpha = 90.000000
+ b = 2.948493 beta = 90.000000
+ c = 7.071845 gamma = 90.000000
+
+ Current cell volume = 61.479866 A**3
+ density = 7.483158 amu/A**3
+ = 12.426075 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318949 x
+ x H 2 0.500000 0.500000 0.818949 x
+ x H 3 -0.000000 -0.000000 0.681051 x
+ x H 4 0.500000 0.500000 0.181051 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68963513E+003 0.00000000E+000 31.10 <-- SCF
+ 1 -2.68967045E+003 6.87257552E-001 3.53183694E-003 31.42 <-- SCF
+ 2 -2.68967045E+003 6.87257549E-001 3.12093911E-008 31.89 <-- SCF
+ 3 -2.68967045E+003 6.87204692E-001 1.69129304E-008 32.38 <-- SCF
+ 4 -2.68967045E+003 6.87199995E-001 1.98472649E-008 32.95 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.635143282 eV
+Final free energy (E-TS) = -2689.670448679 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.652795980 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 -0.00000 0.00000 -0.01003 *
+ * H 2 -0.00000 0.00000 -0.01003 *
+ * H 3 0.00000 -0.00000 0.01003 *
+ * H 4 0.00000 -0.00000 0.01003 *
+ * H 5 -0.00000 -0.00000 -0.00000 *
+ * H 6 -0.00000 -0.00000 0.00000 *
+ * H 7 0.00000 0.00000 0.00000 *
+ * H 8 0.00000 0.00000 -0.00000 *
+ * Ra 1 0.00000 0.00000 -0.00000 *
+ * Ra 2 0.00000 0.00000 -0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -94.999857 0.000000 0.000000 *
+ * y 0.000000 -94.999857 -0.000000 *
+ * z 0.000000 -0.000000 -94.997596 *
+ * *
+ * Pressure: 94.9991 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.001159 | -2653.216263 | <-- min LBFGS
+ | trial step | 1.000000 | 0.000941 | -2653.216262 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: improving iteration 3 with line minimization (lambda= 5.305398)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9483087 -0.0000000 -0.0000000 2.131115109 0.000000000 0.000000000
+ -0.0000000 2.9483087 0.0000000 -0.000000000 2.131115109 -0.000000000
+ -0.0000000 0.0000000 7.0725595 0.000000000 -0.000000000 0.888389180
+
+ Lattice parameters(A) Cell Angles
+ a = 2.948309 alpha = 90.000000
+ b = 2.948309 beta = 90.000000
+ c = 7.072559 gamma = 90.000000
+
+ Current cell volume = 61.478396 A**3
+ density = 7.483336 amu/A**3
+ = 12.426372 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318937 x
+ x H 2 0.500000 0.500000 0.818937 x
+ x H 3 -0.000000 -0.000000 0.681063 x
+ x H 4 0.500000 0.500000 0.181063 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68963419E+003 0.00000000E+000 33.77 <-- SCF
+ 1 -2.68966956E+003 6.88761762E-001 3.53726437E-003 34.21 <-- SCF
+ 2 -2.68966956E+003 6.88761744E-001 5.43877031E-008 34.61 <-- SCF
+ 3 -2.68966956E+003 6.88426298E-001 -2.22612793E-007 35.11 <-- SCF
+ 4 -2.68966956E+003 6.88420700E-001 1.68636265E-008 35.48 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.634262217 eV
+Final free energy (E-TS) = -2689.669560137 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.651911177 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 -0.00000 -0.00000 -0.01063 *
+ * H 2 0.00000 -0.00000 -0.01063 *
+ * H 3 0.00000 0.00000 0.01063 *
+ * H 4 -0.00000 -0.00000 0.01063 *
+ * H 5 0.00000 -0.00000 0.00000 *
+ * H 6 0.00000 0.00000 -0.00000 *
+ * H 7 -0.00000 -0.00000 -0.00000 *
+ * H 8 -0.00000 -0.00000 0.00000 *
+ * Ra 1 -0.00000 0.00000 -0.00000 *
+ * Ra 2 -0.00000 0.00000 -0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -95.021431 0.000000 0.000000 *
+ * y 0.000000 -95.021431 0.000000 *
+ * z 0.000000 0.000000 -94.961516 *
+ * *
+ * Pressure: 95.0015 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.001159 | -2653.216263 | <-- min LBFGS
+ | trial step | 1.000000 | 0.000941 | -2653.216262 | <-- min LBFGS
+ | line step | 5.305398 | 0.000341 | -2653.216261 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: improving iteration 3 with quad minimization (lambda= 7.748412)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9482042 -0.0000000 -0.0000000 2.131190675 0.000000000 0.000000000
+ -0.0000000 2.9482042 0.0000000 -0.000000000 2.131190675 -0.000000000
+ -0.0000000 0.0000000 7.0729650 0.000000000 -0.000000000 0.888338239
+
+ Lattice parameters(A) Cell Angles
+ a = 2.948204 alpha = 90.000000
+ b = 2.948204 beta = 90.000000
+ c = 7.072965 gamma = 90.000000
+
+ Current cell volume = 61.477562 A**3
+ density = 7.483438 amu/A**3
+ = 12.426541 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318930 x
+ x H 2 0.500000 0.500000 0.818930 x
+ x H 3 -0.000000 -0.000000 0.681070 x
+ x H 4 0.500000 0.500000 0.181070 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68963373E+003 0.00000000E+000 36.15 <-- SCF
+ 1 -2.68966905E+003 6.89297613E-001 3.53184073E-003 36.48 <-- SCF
+ 2 -2.68966905E+003 6.89297607E-001 2.58200716E-008 36.88 <-- SCF
+ 3 -2.68966905E+003 6.89124689E-001 -4.89665198E-008 37.22 <-- SCF
+ 4 -2.68966905E+003 6.89118279E-001 1.06903174E-008 37.59 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.633758579 eV
+Final free energy (E-TS) = -2689.669050894 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.651404737 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 -0.00000 -0.00000 -0.01093 *
+ * H 2 -0.00000 -0.00000 -0.01093 *
+ * H 3 -0.00000 0.00000 0.01093 *
+ * H 4 0.00000 0.00000 0.01093 *
+ * H 5 0.00000 0.00000 0.00000 *
+ * H 6 0.00000 0.00000 0.00000 *
+ * H 7 -0.00000 -0.00000 0.00000 *
+ * H 8 -0.00000 -0.00000 0.00000 *
+ * Ra 1 0.00000 0.00000 0.00000 *
+ * Ra 2 0.00000 0.00000 0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -95.041542 0.000000 0.000000 *
+ * y 0.000000 -95.041542 0.000000 *
+ * z 0.000000 0.000000 -94.925241 *
+ * *
+ * Pressure: 95.0028 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.001159 | -2653.216263 | <-- min LBFGS
+ | trial step | 1.000000 | 0.000941 | -2653.216262 | <-- min LBFGS
+ | line step | 5.305398 | 0.000341 | -2653.216261 | <-- min LBFGS
+ | quad step | 7.748412 | -0.000271 | -2653.216266 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+ LBFGS: finished iteration 3 with enthalpy= -2.65321627E+003 eV
+
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | Parameter | value | tolerance | units | OK? | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | dE/ion | 3.775437E-007 | 2.000000E-005 | eV | Yes | <-- LBFGS
+ | |F|max | 1.093471E-002 | 1.000000E-005 | eV/A | No | <-- LBFGS
+ | |dR|max | 1.600095E-004 | 1.000000E-003 | A | Yes | <-- LBFGS
+ | Smax | 7.475896E-002 | 1.000000E-001 | GPa | Yes | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+
+
+================================================================================
+ Starting LBFGS iteration 4 ...
+================================================================================
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.004448 | -2653.216266 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: starting iteration 4 with trial guess (lambda= 1.000000)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9482434 -0.0000000 -0.0000000 2.131162323 0.000000000 0.000000000
+ -0.0000000 2.9482434 0.0000000 -0.000000000 2.131162323 -0.000000000
+ -0.0000000 0.0000000 7.0727812 0.000000000 -0.000000000 0.888361333
+
+ Lattice parameters(A) Cell Angles
+ a = 2.948243 alpha = 90.000000
+ b = 2.948243 beta = 90.000000
+ c = 7.072781 gamma = 90.000000
+
+ Current cell volume = 61.477599 A**3
+ density = 7.483433 amu/A**3
+ = 12.426533 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318918 x
+ x H 2 0.500000 0.500000 0.818918 x
+ x H 3 -0.000000 -0.000000 0.681082 x
+ x H 4 0.500000 0.500000 0.181082 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68963377E+003 0.00000000E+000 38.22 <-- SCF
+ 1 -2.68966908E+003 6.88702844E-001 3.53170942E-003 38.55 <-- SCF
+ 2 -2.68966908E+003 6.88702836E-001 1.83379863E-008 38.93 <-- SCF
+ 3 -2.68966908E+003 6.88962446E-001 -6.93156015E-008 39.31 <-- SCF
+ 4 -2.68966908E+003 6.88973068E-001 7.19504005E-009 39.70 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.633794455 eV
+Final free energy (E-TS) = -2689.669083194 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.651438824 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 -0.00000 0.00000 -0.00979 *
+ * H 2 -0.00000 0.00000 -0.00979 *
+ * H 3 0.00000 -0.00000 0.00979 *
+ * H 4 0.00000 -0.00000 0.00979 *
+ * H 5 0.00000 0.00000 -0.00000 *
+ * H 6 0.00000 0.00000 0.00000 *
+ * H 7 -0.00000 -0.00000 -0.00000 *
+ * H 8 -0.00000 -0.00000 0.00000 *
+ * Ra 1 0.00000 -0.00000 -0.00000 *
+ * Ra 2 0.00000 -0.00000 -0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -95.027670 0.000000 0.000000 *
+ * y 0.000000 -95.027670 0.000000 *
+ * z 0.000000 0.000000 -94.955537 *
+ * *
+ * Pressure: 95.0036 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.004448 | -2653.216266 | <-- min LBFGS
+ | trial step | 1.000000 | 0.003685 | -2653.216267 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: improving iteration 4 with line minimization (lambda= 5.829039)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9484328 -0.0000000 -0.0000000 2.131025419 0.000000000 0.000000000
+ -0.0000000 2.9484328 0.0000000 -0.000000000 2.131025419 -0.000000000
+ -0.0000000 0.0000000 7.0718932 0.000000000 -0.000000000 0.888472875
+
+ Lattice parameters(A) Cell Angles
+ a = 2.948433 alpha = 90.000000
+ b = 2.948433 beta = 90.000000
+ c = 7.071893 gamma = 90.000000
+
+ Current cell volume = 61.477779 A**3
+ density = 7.483411 amu/A**3
+ = 12.426497 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318861 x
+ x H 2 0.500000 0.500000 0.818861 x
+ x H 3 -0.000000 -0.000000 0.681139 x
+ x H 4 0.500000 0.500000 0.181139 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68963381E+003 0.00000000E+000 40.53 <-- SCF
+ 1 -2.68966926E+003 6.86862142E-001 3.54520916E-003 41.34 <-- SCF
+ 2 -2.68966926E+003 6.86862125E-001 2.64154304E-008 41.85 <-- SCF
+ 3 -2.68966924E+003 6.88201909E-001 -2.00771784E-006 42.21 <-- SCF
+ 4 -2.68966924E+003 6.88194734E-001 1.01303800E-008 42.64 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.633972892 eV
+Final free energy (E-TS) = -2689.669242284 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.651607588 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 -0.00000 0.00000 -0.00449 *
+ * H 2 -0.00000 0.00000 -0.00449 *
+ * H 3 0.00000 -0.00000 0.00449 *
+ * H 4 0.00000 -0.00000 0.00449 *
+ * H 5 0.00000 0.00000 -0.00000 *
+ * H 6 -0.00000 -0.00000 -0.00000 *
+ * H 7 -0.00000 -0.00000 -0.00000 *
+ * H 8 -0.00000 0.00000 0.00000 *
+ * Ra 1 -0.00000 -0.00000 -0.00000 *
+ * Ra 2 -0.00000 -0.00000 -0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -94.979348 0.000000 -0.000000 *
+ * y 0.000000 -94.979348 0.000000 *
+ * z -0.000000 0.000000 -95.068816 *
+ * *
+ * Pressure: 95.0092 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.004448 | -2653.216266 | <-- min LBFGS
+ | trial step | 1.000000 | 0.003685 | -2653.216267 | <-- min LBFGS
+ | line step | 5.829039 | 0.000550 | -2653.216290 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+ LBFGS: finished iteration 4 with enthalpy= -2.65321629E+003 eV
+
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | Parameter | value | tolerance | units | OK? | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | dE/ion | 2.369839E-006 | 2.000000E-005 | eV | Yes | <-- LBFGS
+ | |F|max | 4.492156E-003 | 1.000000E-005 | eV/A | No | <-- LBFGS
+ | |dR|max | 4.834776E-004 | 1.000000E-003 | A | Yes | <-- LBFGS
+ | Smax | 6.881605E-002 | 1.000000E-001 | GPa | Yes | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+
+
+================================================================================
+ Starting LBFGS iteration 5 ...
+================================================================================
+
+Writing analysis data to 95.castep_bin
+
+Writing model to 95.check
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.002343 | -2653.216290 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: starting iteration 5 with trial guess (lambda= 1.000000)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9482198 -0.0000000 -0.0000000 2.131179399 0.000000000 0.000000000
+ -0.0000000 2.9482198 0.0000000 -0.000000000 2.131179399 -0.000000000
+ -0.0000000 0.0000000 7.0728236 0.000000000 -0.000000000 0.888355998
+
+ Lattice parameters(A) Cell Angles
+ a = 2.948220 alpha = 90.000000
+ b = 2.948220 beta = 90.000000
+ c = 7.072824 gamma = 90.000000
+
+ Current cell volume = 61.476983 A**3
+ density = 7.483508 amu/A**3
+ = 12.426658 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318784 x
+ x H 2 0.500000 0.500000 0.818784 x
+ x H 3 -0.000000 -0.000000 0.681216 x
+ x H 4 0.500000 0.500000 0.181216 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68963335E+003 0.00000000E+000 43.96 <-- SCF
+ 1 -2.68966873E+003 6.89711220E-001 3.53807608E-003 44.45 <-- SCF
+ 2 -2.68966873E+003 6.89711213E-001 3.44253958E-008 44.88 <-- SCF
+ 3 -2.68966873E+003 6.90059300E-001 -2.39532491E-007 45.43 <-- SCF
+ 4 -2.68966873E+003 6.90049949E-001 -1.43719827E-009 45.89 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.633494016 eV
+Final free energy (E-TS) = -2689.668726403 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.651110209 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 0.00000 -0.00000 -0.00137 *
+ * H 2 -0.00000 -0.00000 -0.00137 *
+ * H 3 0.00000 -0.00000 0.00137 *
+ * H 4 0.00000 -0.00000 0.00137 *
+ * H 5 -0.00000 -0.00000 0.00000 *
+ * H 6 -0.00000 0.00000 0.00000 *
+ * H 7 -0.00000 0.00000 -0.00000 *
+ * H 8 0.00000 -0.00000 -0.00000 *
+ * Ra 1 0.00000 0.00000 0.00000 *
+ * Ra 2 0.00000 0.00000 0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -94.995632 0.000000 0.000000 *
+ * y 0.000000 -94.995632 0.000000 *
+ * z 0.000000 0.000000 -95.028233 *
+ * *
+ * Pressure: 95.0065 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.002343 | -2653.216290 | <-- min LBFGS
+ | trial step | 1.000000 | 0.000756 | -2653.216288 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: improving iteration 5 with line minimization (lambda= 1.476057)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9481184 -0.0000000 -0.0000000 2.131252711 0.000000000 0.000000000
+ -0.0000000 2.9481184 0.0000000 0.000000000 2.131252711 -0.000000000
+ -0.0000000 0.0000000 7.0732666 0.000000000 -0.000000000 0.888300368
+
+ Lattice parameters(A) Cell Angles
+ a = 2.948118 alpha = 90.000000
+ b = 2.948118 beta = 90.000000
+ c = 7.073267 gamma = 90.000000
+
+ Current cell volume = 61.476604 A**3
+ density = 7.483555 amu/A**3
+ = 12.426735 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318747 x
+ x H 2 0.500000 0.500000 0.818747 x
+ x H 3 -0.000000 -0.000000 0.681253 x
+ x H 4 0.500000 0.500000 0.181253 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68963325E+003 0.00000000E+000 46.59 <-- SCF
+ 1 -2.68966855E+003 6.90790242E-001 3.53009768E-003 47.06 <-- SCF
+ 2 -2.68966855E+003 6.90790235E-001 2.07967222E-008 47.41 <-- SCF
+ 3 -2.68966855E+003 6.90950760E-001 -5.10704998E-008 47.76 <-- SCF
+ 4 -2.68966855E+003 6.90943647E-001 2.10092509E-009 48.21 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.633335038 eV
+Final free energy (E-TS) = -2689.668548477 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.650941758 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 0.00000 0.00000 0.00019 *
+ * H 2 0.00000 -0.00000 0.00019 *
+ * H 3 -0.00000 -0.00000 -0.00019 *
+ * H 4 -0.00000 -0.00000 -0.00019 *
+ * H 5 -0.00000 -0.00000 0.00000 *
+ * H 6 -0.00000 -0.00000 -0.00000 *
+ * H 7 0.00000 0.00000 -0.00000 *
+ * H 8 0.00000 0.00000 -0.00000 *
+ * Ra 1 0.00000 0.00000 0.00000 *
+ * Ra 2 0.00000 0.00000 0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -95.000945 0.000000 -0.000000 *
+ * y 0.000000 -95.000945 -0.000000 *
+ * z -0.000000 -0.000000 -95.014403 *
+ * *
+ * Pressure: 95.0054 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.002343 | -2653.216290 | <-- min LBFGS
+ | trial step | 1.000000 | 0.000756 | -2653.216288 | <-- min LBFGS
+ | line step | 1.476057 | 0.000043 | -2653.216294 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+ LBFGS: finished iteration 5 with enthalpy= -2.65321629E+003 eV
+
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | Parameter | value | tolerance | units | OK? | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | dE/ion | 4.189118E-007 | 2.000000E-005 | eV | Yes | <-- LBFGS
+ | |F|max | 1.852323E-004 | 1.000000E-005 | eV/A | No | <-- LBFGS
+ | |dR|max | 8.105838E-004 | 1.000000E-003 | A | Yes | <-- LBFGS
+ | Smax | 1.440264E-002 | 1.000000E-001 | GPa | Yes | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+
+
+================================================================================
+ Starting LBFGS iteration 6 ...
+================================================================================
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.000199 | -2653.216294 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: starting iteration 6 with trial guess (lambda= 1.000000)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9481118 -0.0000000 -0.0000000 2.131257485 0.000000000 0.000000000
+ -0.0000000 2.9481118 0.0000000 0.000000000 2.131257485 -0.000000000
+ -0.0000000 0.0000000 7.0733926 0.000000000 -0.000000000 0.888284538
+
+ Lattice parameters(A) Cell Angles
+ a = 2.948112 alpha = 90.000000
+ b = 2.948112 beta = 90.000000
+ c = 7.073393 gamma = 90.000000
+
+ Current cell volume = 61.477424 A**3
+ density = 7.483455 amu/A**3
+ = 12.426569 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318747 x
+ x H 2 0.500000 0.500000 0.818747 x
+ x H 3 -0.000000 -0.000000 0.681253 x
+ x H 4 0.500000 0.500000 0.181253 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68963381E+003 0.00000000E+000 49.04 <-- SCF
+ 1 -2.68966904E+003 6.91113150E-001 3.52309540E-003 49.38 <-- SCF
+ 2 -2.68966904E+003 6.91113149E-001 4.82095216E-009 49.96 <-- SCF
+ 3 -2.68966904E+003 6.91024303E-001 -4.85679898E-009 50.38 <-- SCF
+ 4 -2.68966904E+003 6.91018091E-001 2.52617584E-009 50.79 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.633829093 eV
+Final free energy (E-TS) = -2689.669041115 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.651435104 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 -0.00000 0.00000 0.00003 *
+ * H 2 0.00000 0.00000 0.00003 *
+ * H 3 0.00000 -0.00000 -0.00003 *
+ * H 4 -0.00000 0.00000 -0.00003 *
+ * H 5 -0.00000 -0.00000 -0.00000 *
+ * H 6 -0.00000 -0.00000 0.00000 *
+ * H 7 0.00000 0.00000 -0.00000 *
+ * H 8 0.00000 0.00000 0.00000 *
+ * Ra 1 0.00000 0.00000 -0.00000 *
+ * Ra 2 0.00000 0.00000 -0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -94.999239 0.000000 -0.000000 *
+ * y 0.000000 -94.999239 -0.000000 *
+ * z -0.000000 -0.000000 -95.000938 *
+ * *
+ * Pressure: 94.9998 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.000199 | -2653.216294 | <-- min LBFGS
+ | trial step | 1.000000 | 0.000016 | -2653.216298 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+ LBFGS: finished iteration 6 with enthalpy= -2.65321630E+003 eV
+
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | Parameter | value | tolerance | units | OK? | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | dE/ion | 3.729585E-007 | 2.000000E-005 | eV | Yes | <-- LBFGS
+ | |F|max | 2.728366E-005 | 1.000000E-005 | eV/A | No | <-- LBFGS
+ | |dR|max | 7.620562E-007 | 1.000000E-003 | A | Yes | <-- LBFGS
+ | Smax | 9.384272E-004 | 1.000000E-001 | GPa | Yes | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+
+
+================================================================================
+ Starting LBFGS iteration 7 ...
+================================================================================
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.000021 | -2653.216298 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+
+--------------------------------------------------------------------------------
+ LBFGS: starting iteration 7 with trial guess (lambda= 1.000000)
+--------------------------------------------------------------------------------
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9481080 -0.0000000 -0.0000000 2.131260254 0.000000000 0.000000000
+ -0.0000000 2.9481080 0.0000000 0.000000000 2.131260254 -0.000000000
+ -0.0000000 0.0000000 7.0734053 0.000000000 -0.000000000 0.888282951
+
+ Lattice parameters(A) Cell Angles
+ a = 2.948108 alpha = 90.000000
+ b = 2.948108 beta = 90.000000
+ c = 7.073405 gamma = 90.000000
+
+ Current cell volume = 61.477374 A**3
+ density = 7.483461 amu/A**3
+ = 12.426579 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318747 x
+ x H 2 0.500000 0.500000 0.818747 x
+ x H 3 -0.000000 -0.000000 0.681253 x
+ x H 4 0.500000 0.500000 0.181253 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Fermi Energy gain Timer <-- SCF
+ energy per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.68963380E+003 0.00000000E+000 51.77 <-- SCF
+ 1 -2.68966901E+003 6.91060338E-001 3.52127758E-003 52.07 <-- SCF
+ 2 -2.68966901E+003 6.91060338E-001 2.38990380E-009 52.52 <-- SCF
+ 3 -2.68966901E+003 6.91047246E-001 1.93824164E-009 52.91 <-- SCF
+ 4 -2.68966901E+003 6.91043741E-001 1.94404210E-009 53.32 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy, E = -2689.633800316 eV
+Final free energy (E-TS) = -2689.669012276 eV
+(energies not corrected for finite basis set)
+
+NB est. 0K energy (E-0.5TS) = -2689.651406296 eV
+
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 0.00000 -0.00000 -0.00000 *
+ * H 2 0.00000 -0.00000 -0.00000 *
+ * H 3 0.00000 0.00000 0.00000 *
+ * H 4 0.00000 0.00000 0.00000 *
+ * H 5 -0.00000 -0.00000 0.00000 *
+ * H 6 -0.00000 -0.00000 -0.00000 *
+ * H 7 0.00000 0.00000 0.00000 *
+ * H 8 0.00000 0.00000 0.00000 *
+ * Ra 1 -0.00000 -0.00000 -0.00000 *
+ * Ra 2 -0.00000 -0.00000 -0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -94.999759 0.000000 0.000000 *
+ * y 0.000000 -94.999759 0.000000 *
+ * z 0.000000 0.000000 -95.000171 *
+ * *
+ * Pressure: 94.9999 *
+ * *
+ *************************************************
+
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | Step | lambda | F.delta' | enthalpy | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+ | previous | 0.000000 | 0.000021 | -2653.216298 | <-- min LBFGS
+ | trial step | 1.000000 | 5.027E-006 | -2653.216298 | <-- min LBFGS
+ +------------+-------------+-------------+-----------------+ <-- min LBFGS
+
+ LBFGS: finished iteration 7 with enthalpy= -2.65321630E+003 eV
+
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | Parameter | value | tolerance | units | OK? | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+ | dE/ion | 9.085061E-009 | 2.000000E-005 | eV | Yes | <-- LBFGS
+ | |F|max | 4.302346E-006 | 1.000000E-005 | eV/A | Yes | <-- LBFGS
+ | |dR|max | 4.368033E-007 | 1.000000E-003 | A | Yes | <-- LBFGS
+ | Smax | 2.405749E-004 | 1.000000E-001 | GPa | Yes | <-- LBFGS
+ +-----------+-----------------+-----------------+------------+-----+ <-- LBFGS
+
+ LBFGS: Geometry optimization completed successfully.
+
+================================================================================
+ LBFGS: Final Configuration:
+================================================================================
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 2.9481080 -0.0000000 -0.0000000 2.131260254 0.000000000 0.000000000
+ -0.0000000 2.9481080 0.0000000 0.000000000 2.131260254 -0.000000000
+ -0.0000000 0.0000000 7.0734053 0.000000000 -0.000000000 0.888282951
+
+ Lattice parameters(A) Cell Angles
+ a = 2.948108 alpha = 90.000000
+ b = 2.948108 beta = 90.000000
+ c = 7.073405 gamma = 90.000000
+
+ Current cell volume = 61.477374 A**3
+ density = 7.483461 amu/A**3
+ = 12.426579 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x---------------------------------------------------------------x
+ x H 1 -0.000000 -0.000000 0.318747 x
+ x H 2 0.500000 0.500000 0.818747 x
+ x H 3 -0.000000 -0.000000 0.681253 x
+ x H 4 0.500000 0.500000 0.181253 x
+ x H 5 -0.000000 0.500000 0.250000 x
+ x H 6 0.500000 -0.000000 0.750000 x
+ x H 7 -0.000000 0.500000 0.750000 x
+ x H 8 0.500000 -0.000000 0.250000 x
+ x Ra 1 -0.000000 -0.000000 0.000000 x
+ x Ra 2 0.500000 0.500000 0.500000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+ LBFGS: Final Enthalpy = -2.65321630E+003 eV
+ LBFGS: Final <frequency> = 1536.27728 cm-1
+ LBFGS: Final bulk modulus = 366.09679 GPa
+
+ ******************************** Symmetrised Forces ********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 0.00000 -0.00000 -0.00000 *
+ * H 2 0.00000 -0.00000 -0.00000 *
+ * H 3 0.00000 0.00000 0.00000 *
+ * H 4 0.00000 0.00000 0.00000 *
+ * H 5 -0.00000 -0.00000 0.00000 *
+ * H 6 -0.00000 -0.00000 -0.00000 *
+ * H 7 0.00000 0.00000 0.00000 *
+ * H 8 0.00000 0.00000 0.00000 *
+ * Ra 1 -0.00000 -0.00000 -0.00000 *
+ * Ra 2 -0.00000 -0.00000 -0.00000 *
+ * *
+ ************************************************************************************
+
+ *********** Symmetrised Stress Tensor ***********
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -94.999759 0.000000 0.000000 *
+ * y 0.000000 -94.999759 0.000000 *
+ * z 0.000000 0.000000 -95.000171 *
+ * *
+ * Pressure: 94.9999 *
+ * *
+ *************************************************
+
+ Pseudo atomic calculation performed for H 1s1
+
+ Converged in 12 iterations to a total energy of -12.4598 eV
+
+ Pseudo atomic calculation performed for Ra 6s2 6p6 7s2
+
+ Converged in 23 iterations to a total energy of -1286.5764 eV
+Charge spilling parameter for spin component 1 = 0.33%
+
+ Orbital Populations
+ Ion Atom Orbital Charge
+ -------------------------------------------
+ H 1 S 1.185
+ H 2 S 1.185
+ H 3 S 1.185
+ H 4 S 1.185
+ H 5 S 1.196
+ H 6 S 1.196
+ H 7 S 1.195
+ H 8 S 1.195
+ Ra 1 S 2.170
+ Ra 1 Px 1.975
+ Ra 1 Py 2.137
+ Ra 1 Pz 2.545
+ Ra 1 S 0.034
+ Ra 1 Dzz 0.360
+ Ra 1 Dzy 0.418
+ Ra 1 Dzx 0.481
+ Ra 1 Dxx-yy 0.318
+ Ra 1 Dxy 0.448
+ Ra 1 Px -0.104
+ Ra 1 Py -0.332
+ Ra 1 Pz -1.298
+ Ra 1 S 0.085
+ Ra 2 S 2.170
+ Ra 2 Px 1.975
+ Ra 2 Py 2.137
+ Ra 2 Pz 2.545
+ Ra 2 S 0.034
+ Ra 2 Dzz 0.360
+ Ra 2 Dzy 0.418
+ Ra 2 Dzx 0.481
+ Ra 2 Dxx-yy 0.318
+ Ra 2 Dxy 0.448
+ Ra 2 Px -0.104
+ Ra 2 Py -0.332
+ Ra 2 Pz -1.298
+ Ra 2 S 0.085
+ -------------------------------------------
+ Total: 28.000
+ -------------------------------------------
+
+ Atomic Populations (Mulliken)
+ -----------------------------
+Species Ion s p d f Total Charge (e)
+=====================================================================
+ H 1 1.19 0.00 0.00 0.00 1.19 -0.19
+ H 2 1.19 0.00 0.00 0.00 1.19 -0.19
+ H 3 1.19 0.00 0.00 0.00 1.19 -0.19
+ H 4 1.19 0.00 0.00 0.00 1.19 -0.19
+ H 5 1.20 0.00 0.00 0.00 1.20 -0.20
+ H 6 1.20 0.00 0.00 0.00 1.20 -0.20
+ H 7 1.20 0.00 0.00 0.00 1.20 -0.20
+ H 8 1.20 0.00 0.00 0.00 1.20 -0.20
+ Ra 1 2.29 4.92 2.03 0.00 9.24 0.76
+ Ra 2 2.29 4.92 2.03 0.00 9.24 0.76
+=====================================================================
+
+ Bond Population Length (A)
+======================================================================
+ H 4 -- H 8 0.32 1.55219
+ H 4 -- H 5 0.32 1.55219
+ H 3 -- H 7 0.32 1.55219
+ H 3 -- H 6 0.32 1.55219
+ H 2 -- H 7 0.32 1.55219
+ H 2 -- H 6 0.32 1.55219
+ H 1 -- H 8 0.32 1.55219
+ H 1 -- H 5 0.32 1.55219
+ H 6 -- H 7 -0.51 2.08463
+ H 5 -- H 8 -0.51 2.08463
+ H 2 -- Ra 2 -0.56 2.25462
+ H 1 -- Ra 1 -0.56 2.25462
+ H 4 -- Ra 2 -0.56 2.25462
+ H 3 -- Ra 1 -0.56 2.25462
+ H 2 -- H 3 -0.34 2.30033
+ H 1 -- H 4 -0.34 2.30033
+ H 8 -- Ra 1 -0.20 2.30215
+ H 7 -- Ra 2 -0.20 2.30215
+ H 6 -- Ra 2 -0.20 2.30215
+ H 5 -- Ra 1 -0.20 2.30215
+ H 8 -- Ra 2 -0.20 2.30215
+ H 7 -- Ra 1 -0.20 2.30215
+ H 6 -- Ra 1 -0.20 2.30215
+ H 5 -- Ra 2 -0.20 2.30215
+ H 4 -- Ra 1 0.19 2.44732
+ H 3 -- Ra 2 0.19 2.44732
+ H 2 -- Ra 1 0.19 2.44732
+ H 1 -- Ra 2 0.19 2.44732
+ H 2 -- H 4 -0.00 2.56416
+ H 1 -- H 3 -0.00 2.56416
+======================================================================
+
+
+Writing analysis data to 95.castep_bin
+
+Writing model to 95.check
+
+ A BibTeX formatted list of references used in this run has been written to
+ 95.bib
+
+Initialisation time = 6.61 s
+Calculation time = 47.87 s
+Finalisation time = 0.62 s
+Total time = 55.10 s
+Peak Memory Use = 436792 kB
+
+Overall parallel efficiency rating: Very good (87%)
+
+Data was distributed by:-
+k-point (8-way); efficiency rating: Very good (88%)
+
+Parallel notes:
+1) Calculation only took 54.5 s, so efficiency estimates may be inaccurate.
diff --git a/tests/tests_data/valid_castep_castep/md_no_stress.castep b/tests/tests_data/valid_castep_castep/md_no_stress.castep
new file mode 100644
index 0000000000000000000000000000000000000000..a30e361724c94d21a9e7a2b0dff4149d773a2a12
--- /dev/null
+++ b/tests/tests_data/valid_castep_castep/md_no_stress.castep
@@ -0,0 +1,2250 @@
+ +-------------------------------------------------+
+ | |
+ | CCC AA SSS TTTTT EEEEE PPPP |
+ | C A A S T E P P |
+ | C AAAA SS T EEE PPPP |
+ | C A A S T E P |
+ | CCC A A SSS T EEEEE P |
+ | |
+ +-------------------------------------------------+
+ | |
+ | Welcome to Academic Release CASTEP version 22.11|
+ | Ab Initio Total Energy Program |
+ | |
+ | Authors: |
+ | M. Segall, M. Probert, C. Pickard, P. Hasnip, |
+ | S. Clark, K. Refson, J. R. Yates, M. Payne |
+ | |
+ | Contributors: |
+ | P. Lindan, P. Haynes, J. White, V. Milman, |
+ | N. Govind, M. Gibson, P. Tulip, V. Cocula, |
+ | B. Montanari, D. Quigley, M. Glover, |
+ | L. Bernasconi, A. Perlov, M. Plummer, |
+ | E. McNellis, J. Meyer, J. Gale, D. Jochym |
+ | J. Aarons, B. Walker, R. Gillen, D. Jones |
+ | T. Green, I. J. Bush, C. J. Armstrong, |
+ | E. J. Higgins, E. L. Brown, M. S. McFly, |
+ | J. Wilkins, B-C. Shih, P. J. P. Byrne, |
+ | R. J. Maurer, J. C. Womack, J. Dziedzic, |
+ | A. Bartok-Partay, L. LeBlanc, T. K. Stenczel, |
+ | J. Kermode, S. Sturniolo, B. Shi, B. Durham |
+ | M. Evans, M. J. Smith |
+ | |
+ | Copyright (c) 2000 - 2021 |
+ | |
+ | Distributed under license from Cambridge |
+ | Enterprise for academic use only. |
+ | |
+ | Please cite |
+ | |
+ | "First principles methods using CASTEP" |
+ | |
+ | Zeitschrift fuer Kristallographie |
+ | 220(5-6) pp. 567-570 (2005) |
+ | |
+ | S. J. Clark, M. D. Segall, C. J. Pickard, |
+ | P. J. Hasnip, M. J. Probert, K. Refson, |
+ | M. C. Payne |
+ | |
+ | in all publications arising from |
+ | your use of CASTEP |
+ | |
+ +-------------------------------------------------+
+ | |
+ | http://www.castep.org |
+ | |
+ +-------------------------------------------------+
+
+
+
+ Compiled for linux_x86_64_gfortran10 on Wed, 03 Jan 2024 10:26:37 +0000
+ from code version 3da0e31+ master Sun Dec 31 20:59:18 2023 +0000
+ Compiler: GNU Fortran 10.5.0; Optimisation: fast
+ MATHLIBS: openblas (LAPACK version 3.9.0)
+ FFT Lib : fftw3 version fftw-3.3.8-sse2-avx
+ Fundamental constants values: CODATA 2014
+
+ Run started: Wed, 17 Apr 2024 13:56:15 +0100
+ ============================================================
+ | Pseudopotential Report - Date of generation 17-04-2024 |
+ ------------------------------------------------------------
+ | Element: H Ionic charge: 1.00 Level of theory: RSCAN |
+ | Atomic Solver: Koelling-Harmon |
+ | |
+ | Reference Electronic Structure |
+ | Orbital Occupation Energy |
+ | 1s 1.000 -0.244 |
+ | |
+ | Pseudopotential Definition |
+ | Beta l e Rc scheme norm |
+ | 1 0 -0.244 0.599 qc 0 |
+ | 2 0 0.250 0.599 qc 0 |
+ | loc 1 0.000 0.599 pn 0 |
+ | |
+ | Augmentation charge Rinner = 0.421 |
+ | No partial core correction |
+ ------------------------------------------------------------
+ | "1|0.6|13|15|17|10(qc=8)" |
+ ------------------------------------------------------------
+ | Author: Chris J. Pickard, Cambridge University |
+ ============================================================
+ Warning: otfg_output_psp cannot write out meta-GGA pseudopotentials presently.
+ ============================================================
+ | Pseudopotential Report - Date of generation 17-04-2024 |
+ ------------------------------------------------------------
+ | Element: O Ionic charge: 6.00 Level of theory: RSCAN |
+ | Atomic Solver: Koelling-Harmon |
+ | |
+ | Reference Electronic Structure |
+ | Orbital Occupation Energy |
+ | 2s 2.000 -0.932 |
+ | 2p 4.000 -0.344 |
+ | |
+ | Pseudopotential Definition |
+ | Beta l e Rc scheme norm |
+ | 1 0 -0.932 1.100 qc 0 |
+ | 2 0 0.250 1.100 qc 0 |
+ | 3 1 -0.344 1.100 qc 0 |
+ | 4 1 0.250 1.100 qc 0 |
+ | loc 2 0.000 1.100 pn 0 |
+ | |
+ | Augmentation charge Rinner = 0.769 |
+ | Partial core correction Rc = 0.769 |
+ ------------------------------------------------------------
+ | "2|1.1|17|20|23|20:21(qc=8)" |
+ ------------------------------------------------------------
+ | Author: Chris J. Pickard, Cambridge University |
+ ============================================================
+ Warning: otfg_output_psp cannot write out meta-GGA pseudopotentials presently.
+ Calculation parallelised over 48 processes.
+ Data is distributed by G-vector(48-way)
+
+ ************************************ Title ************************************
+
+
+ ***************************** General Parameters ******************************
+
+ output verbosity : minimal (0)
+ write checkpoint data to : small.check
+ type of calculation : molecular dynamics
+ stress calculation : on
+ density difference calculation : off
+ electron localisation func (ELF) calculation : off
+ Hirshfeld analysis : off
+ polarisation (Berry phase) analysis : off
+ molecular orbital projected DOS : off
+ deltaSCF calculation : off
+ unlimited duration calculation
+ timing information : on
+ memory usage estimate : on
+ write extra output files : on
+ write final potential to formatted file : off
+ write final density to formatted file : off
+ write BibTeX reference list : on
+ write OTFG pseudopotential files : on
+ write electrostatic potential file : on
+ write bands file : on
+ checkpoint writing : both castep_bin and check files
+
+ output length unit : A
+ output mass unit : amu
+ output time unit : ps
+ output charge unit : e
+ output spin unit : hbar/2
+ output energy unit : eV
+ output force unit : eV/A
+ output velocity unit : A/ps
+ output pressure unit : GPa
+ output inv_length unit : 1/A
+ output frequency unit : cm-1
+ output force constant unit : eV/A**2
+ output volume unit : A**3
+ output IR intensity unit : (D/A)**2/amu
+ output dipole unit : D
+ output efield unit : eV/A/e
+ output entropy unit : J/mol/K
+ output efield chi2 unit : pm/V
+
+ wavefunctions paging : none
+ random number generator seed : randomised (135615228)
+ data distribution : optimal for this architecture
+ optimization strategy : balance speed and memory
+
+ *********************** Exchange-Correlation Parameters ***********************
+
+ using functional : RSCAN
+ relativistic treatment : Koelling-Harmon
+ DFT+D: Semi-empirical dispersion correction : off
+
+ ************************* Pseudopotential Parameters **************************
+
+ pseudopotential representation : reciprocal space
+ <beta|phi> representation : reciprocal space
+ spin-orbit coupling : off
+
+ **************************** Basis Set Parameters *****************************
+
+ basis set accuracy : MEDIUM
+ plane wave basis set cut-off : 544.2277 eV
+ size of standard grid : 1.7500
+ size of fine gmax : 20.9154 1/A
+ finite basis set correction : none
+
+ **************************** Electronic Parameters ****************************
+
+ number of electrons : 800.0
+ net charge of system : 0.000
+ treating system as non-spin-polarized
+ number of bands : 480
+
+ ********************* Electronic Minimization Parameters **********************
+
+ Method: Treating system as metallic with density mixing treatment of electrons,
+ and number of SD steps : 1
+ and number of CG steps : 4
+
+ total energy / atom convergence tol. : 0.1000E-04 eV
+ eigen-energy convergence tolerance : 0.1000E-05 eV
+ max force / atom convergence tol. : ignored
+ convergence tolerance window : 3 cycles
+ max. number of SCF cycles : 100
+ number of fixed-spin iterations : 10
+ smearing scheme : Gaussian
+ smearing width : 0.2000 eV
+ Fermi energy convergence tolerance : 0.2721E-13 eV
+ periodic dipole correction : NONE
+
+ ************************** Density Mixing Parameters **************************
+
+ density-mixing scheme : Broyden
+ max. length of mixing history : 20
+ charge density mixing amplitude : 0.8000
+
+ *********************** Population Analysis Parameters ************************
+
+ Population analysis with cutoff : 3.000 A
+ Population analysis output : summary and pdos components
+
+ ************************ Molecular Dynamics Parameters ************************
+
+ ensemble : NVT
+ temperature : 400.0 K
+ using : Nose-Hoover chain thermostat
+ with : 5 thermostats
+ with characteristic ionic time : 0.5000E-02 ps
+ path integral MD : OFF
+ time step : 0.5000E-03 ps
+ number of MD steps : 1000
+ ab initio properties sampled every : 100 MD steps
+ enhanced equilibration method : NONE
+ using best-fit first order extrapolation for wavefunctions and charge density
+ backup results every : 5 steps
+
+ MD SCF energy / atom convergence tol. : 0.1000E-04 eV
+ MD SCF eigenenergies tolerance : 0.1000E-05 eV
+ MD SCF convergence tolerance window : 3 cycles
+ write MD trajectory file : on
+
+ *******************************************************************************
+
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 20.0000000 0.0000000 0.0000000 0.314159265 0.000000000 0.000000000
+ 0.0000000 20.0000000 0.0000000 0.000000000 0.314159265 0.000000000
+ 0.0000000 0.0000000 20.0000000 0.000000000 0.000000000 0.314159265
+
+ Lattice parameters(A) Cell Angles
+ a = 20.000000 alpha = 90.000000
+ b = 20.000000 beta = 90.000000
+ c = 20.000000 gamma = 90.000000
+
+ Current cell volume = 8000.000000 A**3
+ density = 0.225191 AMU/A**3
+ = 0.373938 g/cm^3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+ Total number of ions in cell = 300
+ Total number of species in cell = 2
+ Max number of any one species = 200
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x----------------------------------------------------------x
+ x H 1 0.554198 0.284750 0.420306 x
+ x H 2 0.534686 0.249575 0.323202 x
+ x H 3 0.268325 0.528585 0.466259 x
+ x H 4 0.201740 0.470674 0.529848 x
+ x H 5 0.469282 0.149792 0.496712 x
+ x H 6 0.514645 0.154299 0.587485 x
+ x H 7 0.010155 -0.562152 -0.468225 x
+ x H 8 -0.074253 -0.495191 -0.466717 x
+ x H 9 0.477496 0.291000 -0.048330 x
+ x H 10 0.462097 0.351183 -0.136287 x
+ x H 11 -0.058576 -0.165513 0.171325 x
+ x H 12 0.058209 -0.039147 0.230582 x
+ x H 13 0.169186 -0.220099 0.165089 x
+ x H 14 0.158030 -0.319955 0.197455 x
+ x H 15 -0.382876 -0.017830 -0.262401 x
+ x H 16 -0.333718 0.073693 -0.252342 x
+ x H 17 0.052808 -0.425888 0.148935 x
+ x H 18 0.082530 -0.461447 0.243306 x
+ x H 19 0.059806 0.060866 0.484787 x
+ x H 20 0.062930 0.080076 0.378538 x
+ x H 21 0.099716 0.057786 -0.284152 x
+ x H 22 0.036955 0.091861 -0.209687 x
+ x H 23 0.463145 0.077576 0.137173 x
+ x H 24 0.388972 0.041143 0.189574 x
+ x H 25 -0.586899 -0.298462 0.143452 x
+ x H 26 -0.506572 -0.276088 0.201341 x
+ x H 27 0.530746 -0.111608 -0.112859 x
+ x H 28 0.445025 -0.122185 -0.041431 x
+ x H 29 0.229530 0.328405 0.219513 x
+ x H 30 0.150443 0.341136 0.148723 x
+ x H 31 -0.168389 -0.396295 -0.399324 x
+ x H 32 -0.066564 -0.376479 -0.393511 x
+ x H 33 -0.225997 0.439186 0.175581 x
+ x H 34 -0.153700 0.475984 0.233052 x
+ x H 35 0.179334 -0.173227 -0.180625 x
+ x H 36 0.276112 -0.185291 -0.153752 x
+ x H 37 0.047704 -0.220556 -0.404021 x
+ x H 38 0.061942 -0.200038 -0.494739 x
+ x H 39 0.298977 0.493458 -0.208809 x
+ x H 40 0.202677 0.463318 -0.223247 x
+ x H 41 0.277279 0.646894 -0.243789 x
+ x H 42 0.268244 0.657798 -0.142543 x
+ x H 43 0.033512 -0.517617 -0.578199 x
+ x H 44 0.129886 -0.482850 -0.565348 x
+ x H 45 -0.368801 0.064594 -0.580383 x
+ x H 46 -0.432356 0.007141 -0.529606 x
+ x H 47 0.216169 -0.153579 0.590601 x
+ x H 48 0.253333 -0.176522 0.680830 x
+ x H 49 0.239236 0.194655 -0.204326 x
+ x H 50 0.387761 0.141387 -0.274389 x
+ x H 51 0.107535 -0.260552 0.374528 x
+ x H 52 0.013378 -0.310123 0.379543 x
+ x H 53 -0.075581 0.027447 -0.418837 x
+ x H 54 -0.113794 0.118941 -0.444067 x
+ x H 55 -0.113566 0.392681 -0.142547 x
+ x H 56 -0.084884 0.414845 -0.235804 x
+ x H 57 0.104741 0.343858 0.508292 x
+ x H 58 0.094785 0.344573 0.614653 x
+ x H 59 -0.146680 -0.295633 0.489518 x
+ x H 60 -0.125075 -0.193771 0.491667 x
+ x H 61 -0.296000 -0.227014 -0.484876 x
+ x H 62 -0.388145 -0.266911 -0.501663 x
+ x H 63 -0.073509 -0.390332 -0.163177 x
+ x H 64 -0.060250 -0.286093 -0.114568 x
+ x H 65 -0.088780 0.074696 -0.110843 x
+ x H 66 -0.198458 -0.031771 -0.043807 x
+ x H 67 -0.349820 -0.273503 0.196106 x
+ x H 68 -0.404190 -0.362483 0.227475 x
+ x H 69 0.527267 0.254370 -0.277322 x
+ x H 70 0.543725 0.155560 -0.259216 x
+ x H 71 0.404261 -0.001889 0.543917 x
+ x H 72 0.335694 -0.011221 0.458648 x
+ x H 73 -0.501340 0.492372 0.299584 x
+ x H 74 -0.568599 0.406424 0.294136 x
+ x H 75 0.196379 0.067576 0.149829 x
+ x H 76 0.211273 -0.003127 0.228193 x
+ x H 77 -0.284214 0.269454 -0.475062 x
+ x H 78 -0.390563 0.251500 -0.468908 x
+ x H 79 0.512942 0.466686 0.079193 x
+ x H 80 0.494359 0.427946 -0.017977 x
+ x H 81 -0.187447 -0.302350 -0.189107 x
+ x H 82 -0.285553 -0.320313 -0.139988 x
+ x H 83 0.241837 0.294851 -0.177187 x
+ x H 84 0.161296 0.123771 0.023990 x
+ x H 85 -0.001501 0.351804 0.100949 x
+ x H 86 0.042725 0.441142 0.097014 x
+ x H 87 -0.305804 -0.325392 -0.389800 x
+ x H 88 -0.266981 -0.342693 -0.295120 x
+ x H 89 -0.138389 0.272647 -0.429909 x
+ x H 90 -0.152044 0.230788 -0.530228 x
+ x H 91 -0.099049 0.031404 0.402452 x
+ x H 92 -0.082817 0.016041 0.306532 x
+ x H 93 0.275444 0.667829 0.114530 x
+ x H 94 0.296937 0.582949 0.053496 x
+ x H 95 -0.468013 -0.168845 -0.261557 x
+ x H 96 -0.379346 -0.194452 -0.211241 x
+ x H 97 -0.367327 -0.070192 -0.009391 x
+ x H 98 -0.306446 -0.089468 0.073318 x
+ x H 99 -0.182585 -0.621420 -0.340486 x
+ x H 100 -0.097562 -0.600899 -0.398163 x
+ x H 101 0.233993 -0.267680 0.326362 x
+ x H 102 0.282935 -0.262572 0.418557 x
+ x H 103 0.356693 -0.247985 0.539639 x
+ x H 104 0.392837 -0.338819 0.502731 x
+ x H 105 0.089456 -0.056475 -0.150526 x
+ x H 106 0.139238 -0.081212 -0.068689 x
+ x H 107 0.032135 0.237835 0.004301 x
+ x H 108 -0.060089 0.215342 0.046104 x
+ x H 109 0.219136 0.114824 -0.408179 x
+ x H 110 -0.056982 0.173745 -0.098907 x
+ x H 111 0.002365 0.286149 -0.283310 x
+ x H 112 0.096087 0.274106 -0.244376 x
+ x H 113 -0.438811 -0.376366 -0.619709 x
+ x H 114 -0.355633 -0.438084 -0.626758 x
+ x H 115 -0.408915 -0.070881 0.341585 x
+ x H 116 -0.488833 -0.111460 0.289653 x
+ x H 117 0.303592 0.127185 0.123395 x
+ x H 118 0.232001 0.205895 0.125165 x
+ x H 119 -0.516501 0.009151 -0.341179 x
+ x H 120 -0.609878 -0.044222 -0.334187 x
+ x H 121 -0.263358 -0.684595 -0.071981 x
+ x H 122 -0.233144 -0.581472 -0.062764 x
+ x H 123 0.337564 -0.251358 -0.019834 x
+ x H 124 0.294690 -0.151127 -0.004463 x
+ x H 125 0.023668 0.376236 0.353028 x
+ x H 126 0.008352 0.389424 0.245259 x
+ x H 127 -0.395236 -0.419567 -0.323420 x
+ x H 128 -0.477402 -0.435565 -0.251742 x
+ x H 129 0.323591 0.415111 -0.030655 x
+ x H 130 0.286240 0.403206 0.062335 x
+ x H 131 0.025892 -0.466647 -0.007046 x
+ x H 132 -0.062593 -0.441106 0.040088 x
+ x H 133 -0.099215 0.173250 0.347019 x
+ x H 134 -0.083506 0.286009 0.327384 x
+ x H 135 0.391946 -0.675223 0.431166 x
+ x H 136 0.366211 -0.631319 0.524683 x
+ x H 137 -0.015307 -0.014288 0.174322 x
+ x H 138 0.163267 0.175670 -0.060377 x
+ x H 139 0.337828 0.052976 -0.125872 x
+ x H 140 0.405227 -0.002867 -0.067962 x
+ x H 141 -0.523702 -0.267888 0.428077 x
+ x H 142 -0.451130 -0.234931 0.359016 x
+ x H 143 0.028591 0.446110 -0.141707 x
+ x H 144 0.124749 0.426602 -0.088603 x
+ x H 145 0.288162 0.375717 0.380931 x
+ x H 146 0.211780 0.434445 0.351834 x
+ x H 147 -0.277988 -0.632486 0.307721 x
+ x H 148 -0.221984 -0.714739 0.306379 x
+ x H 149 -0.372520 0.196799 -0.043713 x
+ x H 150 -0.296750 0.160770 -0.102717 x
+ x H 151 -0.115565 -0.061187 -0.096574 x
+ x H 152 0.005133 -0.158961 -0.054433 x
+ x H 153 -0.645731 -0.051027 0.321584 x
+ x H 154 -0.632080 -0.138213 0.268666 x
+ x H 155 0.410833 -0.393662 -0.169083 x
+ x H 156 0.507947 -0.395519 -0.132903 x
+ x H 157 -0.641214 -0.354255 0.297717 x
+ x H 158 -0.635926 -0.457543 0.301153 x
+ x H 159 -0.280820 -0.590281 0.456018 x
+ x H 160 -0.185513 -0.565125 0.433474 x
+ x H 161 0.278444 -0.018864 -0.006152 x
+ x H 162 0.219858 -0.060204 0.085365 x
+ x H 163 -0.236565 -0.164256 0.177886 x
+ x H 164 -0.326377 -0.134083 0.227607 x
+ x H 165 -0.043067 0.003006 -0.283684 x
+ x H 166 -0.063157 -0.088671 -0.305326 x
+ x H 167 0.324540 0.430509 0.665188 x
+ x H 168 0.402892 0.488273 0.631217 x
+ x H 169 -0.514341 0.213284 0.086091 x
+ x H 170 -0.567548 0.155880 0.014195 x
+ x H 171 -0.181019 0.141739 -0.201263 x
+ x H 172 -0.246141 0.200670 -0.247943 x
+ x H 173 0.227850 -0.281742 0.627003 x
+ x H 174 0.215033 -0.383564 0.610408 x
+ x H 175 -0.380944 -0.437078 -0.007596 x
+ x H 176 -0.370845 -0.349590 0.039928 x
+ x H 177 0.186220 -0.024702 0.406412 x
+ x H 178 0.237769 -0.117244 0.390313 x
+ x H 179 0.159362 0.288054 0.371748 x
+ x H 180 0.158032 0.207037 0.433174 x
+ x H 181 -0.395720 0.003134 0.090170 x
+ x H 182 -0.436083 -0.033502 0.183629 x
+ x H 183 -0.315115 0.367552 -0.375388 x
+ x H 184 -0.308765 0.464136 -0.347052 x
+ x H 185 -0.178040 -0.423573 0.129390 x
+ x H 186 -0.208529 -0.393198 0.038492 x
+ x H 187 0.307948 0.115032 -0.509560 x
+ x H 188 0.278150 0.222920 -0.517188 x
+ x H 189 -0.403266 0.143345 0.220945 x
+ x H 190 -0.370457 0.246865 0.228362 x
+ x H 191 0.015054 -0.322015 -0.263393 x
+ x H 192 0.080830 -0.339440 -0.335788 x
+ x H 193 -0.063200 -0.208436 0.015670 x
+ x H 194 -0.109444 -0.253001 0.145505 x
+ x H 195 -0.492382 -0.455130 -0.517068 x
+ x H 196 -0.492009 -0.431355 -0.410323 x
+ x H 197 0.561776 0.413981 -0.243872 x
+ x H 198 0.479127 0.393912 -0.292384 x
+ x H 199 0.168167 0.173348 -0.338191 x
+ x H 200 0.290994 0.102034 -0.292105 x
+ x O 1 0.505312 0.286052 0.376457 x
+ x O 2 0.219479 0.529670 0.511785 x
+ x O 3 0.529411 0.155358 0.525185 x
+ x O 4 -0.052076 -0.549318 -0.489988 x
+ x O 5 0.449080 0.344234 -0.071670 x
+ x O 6 -0.005128 -0.052543 0.221988 x
+ x O 7 0.200791 -0.265848 0.193448 x
+ x O 8 -0.389720 0.045656 -0.254184 x
+ x O 9 0.083211 -0.408419 0.200983 x
+ x O 10 0.095450 0.049153 0.429474 x
+ x O 11 0.068662 0.040257 -0.229543 x
+ x O 12 0.403020 0.098101 0.164660 x
+ x O 13 -0.570548 -0.264471 0.198680 x
+ x O 14 0.503976 -0.089768 -0.055017 x
+ x O 15 0.217751 0.317969 0.157009 x
+ x O 16 -0.113149 -0.397506 -0.430305 x
+ x O 17 -0.197904 0.494188 0.190554 x
+ x O 18 0.232824 -0.200402 -0.202000 x
+ x O 19 0.075342 -0.176148 -0.443118 x
+ x O 20 0.259253 0.440624 -0.230850 x
+ x O 21 0.298654 0.622394 -0.184696 x
+ x O 22 0.081930 -0.486878 -0.608676 x
+ x O 23 -0.381572 0.005565 -0.570199 x
+ x O 24 0.269230 -0.170993 0.618951 x
+ x O 25 0.335482 0.117470 -0.243316 x
+ x O 26 0.043328 -0.255387 0.396545 x
+ x O 27 -0.070778 0.075539 -0.460595 x
+ x O 28 -0.072636 0.435261 -0.176332 x
+ x O 29 0.107736 0.381079 0.559238 x
+ x O 30 -0.171934 -0.234860 0.472749 x
+ x O 31 -0.347189 -0.251467 -0.450493 x
+ x O 32 -0.081957 -0.324300 -0.169181 x
+ x O 33 -0.139306 -0.012302 -0.061394 x
+ x O 34 -0.389610 -0.320097 0.178397 x
+ x O 35 0.510080 0.196735 -0.294850 x
+ x O 36 0.377781 0.030071 0.487047 x
+ x O 37 -0.551205 0.458065 0.265335 x
+ x O 38 0.175397 0.003049 0.175798 x
+ x O 39 -0.344566 0.298714 -0.480681 x
+ x O 40 0.538614 0.468496 0.017539 x
+ x O 41 -0.255793 -0.284790 -0.185256 x
+ x O 42 0.198468 0.244855 -0.180001 x
+ x O 43 0.045277 0.386750 0.130502 x
+ x O 44 -0.283016 -0.374811 -0.352052 x
+ x O 45 -0.177114 0.231754 -0.467699 x
+ x O 46 -0.091965 0.061609 0.347526 x
+ x O 47 0.307905 0.646679 0.057977 x
+ x O 48 -0.426263 -0.151493 -0.213708 x
+ x O 49 -0.307509 -0.055410 0.017101 x
+ x O 50 -0.116321 -0.630740 -0.346597 x
+ x O 51 0.239381 -0.233244 0.381750 x
+ x O 52 0.377067 -0.279021 0.484142 x
+ x O 53 0.099737 -0.107357 -0.112575 x
+ x O 54 -0.029613 0.253387 0.001326 x
+ x O 55 -0.064395 0.131691 -0.142466 x
+ x O 56 0.061793 0.275843 -0.301706 x
+ x O 57 -0.418968 -0.432430 -0.638964 x
+ x O 58 -0.428416 -0.126087 0.310880 x
+ x O 59 0.241623 0.141777 0.110743 x
+ x O 60 -0.550230 -0.039938 -0.361522 x
+ x O 61 -0.213327 -0.637018 -0.079260 x
+ x O 62 0.343241 -0.190510 -0.034419 x
+ x O 63 -0.022129 0.375117 0.306399 x
+ x O 64 -0.448497 -0.459920 -0.311463 x
+ x O 65 0.289353 0.448945 0.012387 x
+ x O 66 0.002156 -0.463909 0.048722 x
+ x O 67 -0.125879 0.237850 0.347756 x
+ x O 68 0.344139 -0.650981 0.465224 x
+ x O 69 0.123182 0.165745 -0.011495 x
+ x O 70 0.356278 0.037359 -0.065621 x
+ x O 71 -0.466107 -0.280043 0.400155 x
+ x O 72 0.089327 0.472746 -0.116219 x
+ x O 73 0.244112 0.384658 0.335079 x
+ x O 74 -0.260280 -0.682504 0.269981 x
+ x O 75 -0.315862 0.208993 -0.060605 x
+ x O 76 -0.043464 -0.211106 -0.046991 x
+ x O 77 -0.613061 -0.076423 0.271535 x
+ x O 78 0.473912 -0.420637 -0.176522 x
+ x O 79 -0.671480 -0.404690 0.322842 x
+ x O 80 -0.247787 -0.555837 0.414266 x
+ x O 81 0.236343 -0.066414 0.020147 x
+ x O 82 -0.299959 -0.157968 0.174498 x
+ x O 83 -0.091619 -0.031305 -0.310408 x
+ x O 84 0.379624 0.430306 0.629458 x
+ x O 85 -0.509502 0.193236 0.020363 x
+ x O 86 -0.246078 0.146777 -0.213612 x
+ x O 87 0.213830 -0.339178 0.658437 x
+ x O 88 -0.337936 -0.389990 -0.000263 x
+ x O 89 0.240877 -0.052497 0.385815 x
+ x O 90 0.118685 0.251590 0.405545 x
+ x O 91 -0.429871 0.019395 0.144936 x
+ x O 92 -0.292119 0.404434 -0.323531 x
+ x O 93 -0.159103 -0.385528 0.080916 x
+ x O 94 0.263829 0.161844 -0.507156 x
+ x O 95 -0.420615 0.205005 0.218536 x
+ x O 96 0.024395 -0.317328 -0.328380 x
+ x O 97 -0.102932 -0.187678 0.129893 x
+ x O 98 -0.523493 -0.423185 -0.467414 x
+ x O 99 0.519224 0.367118 -0.248425 x
+ x O 100 0.190847 0.109006 -0.346146 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+ No user defined ionic velocities
+
+ -------------------------------
+ Details of Species
+ -------------------------------
+
+ Mass of species in AMU
+ H 1.0079400
+ O 15.9994000
+
+ Electric Quadrupole Moment (Barn)
+ H 0.0028600 Isotope 2
+ O -0.0255800 Isotope 17
+
+ Files used for pseudopotentials:
+ H 1|0.6|13|15|17|10(qc=8)
+ O 2|1.1|17|20|23|20:21(qc=8)
+
+ -------------------------------
+ k-Points For BZ Sampling
+ -------------------------------
+ MP grid size for SCF calculation is 1 1 1
+ with an offset of 0.250 0.250 0.250
+ Number of kpoints used = 1
+
+ -------------------------------
+ Symmetry and Constraints
+ -------------------------------
+
+ Maximum deviation from symmetry = 0.00000 ANG
+
+ Number of symmetry operations = 1
+ Number of ionic constraints = 3
+ Point group of crystal = 1: C1, 1, 1
+ Space group of crystal = 1: P1, P 1
+
+ Set iprint > 1 for details on symmetry rotations/translations
+
+ Centre of mass is constrained
+ Set iprint > 1 for details of linear ionic constraints
+
+ Number of cell constraints= 0
+ Cell constraints are: 1 2 3 4 5 6
+
+ External pressure/stress (GPa)
+ 0.00000 0.00000 0.00000
+ 0.00000 0.00000
+ 0.00000
+Calculating total energy with cut-off of 544.228 eV.
+
+Writing analysis data to small.castep_bin
+
+Writing model to small.check
+
+ WARNING - MD ensemble=NVT so fixing cell parameters
+
+ Starting MD
+
+ ************************************** Forces **************************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 -4.13335 -0.01566 -4.06268 *
+ * H 2 -2.02588 2.67437 4.05112 *
+ * H 3 -4.24261 -0.56110 4.05723 *
+ * H 4 2.01945 4.88702 -1.95916 *
+ * H 5 5.17766 0.51064 2.75748 *
+ * H 6 1.05317 0.25558 -5.41492 *
+ * H 7 -4.83225 1.30235 -1.26589 *
+ * H 8 2.38487 -4.17907 -1.56350 *
+ * H 9 -2.30173 4.36172 -2.38051 *
+ * H 10 -0.58669 -1.03104 5.46708 *
+ * H 11 -3.88484 -2.21289 -3.49794 *
+ * H 12 -5.49344 -1.01172 -0.99221 *
+ * H 13 2.54239 -4.64934 2.65835 *
+ * H 14 2.90003 4.39333 -0.56435 *
+ * H 15 0.00983 5.87146 0.84143 *
+ * H 16 -4.63819 -3.11502 -0.20625 *
+ * H 17 2.61483 1.07348 4.64246 *
+ * H 18 -0.13076 4.45550 -3.93329 *
+ * H 19 2.66156 -0.73310 -5.16754 *
+ * H 20 2.38923 -2.54669 4.83278 *
+ * H 21 -2.74981 -1.05916 4.81431 *
+ * H 22 2.84962 -4.38729 -1.92955 *
+ * H 23 -4.65951 1.41194 2.20033 *
+ * H 24 1.33281 5.05483 -2.24182 *
+ * H 25 1.62272 2.86283 4.78099 *
+ * H 26 -5.43633 0.78174 -0.61237 *
+ * H 27 -2.77803 1.30138 4.54928 *
+ * H 28 4.79724 2.01544 -1.58519 *
+ * H 29 -1.40860 -0.70654 -5.44538 *
+ * H 30 4.89781 -1.62550 0.86736 *
+ * H 31 4.97741 0.16494 -2.13832 *
+ * H 32 -4.51721 -1.70283 -2.73666 *
+ * H 33 2.83856 4.90485 1.60231 *
+ * H 34 -4.17728 1.34518 -3.98131 *
+ * H 35 4.84209 -2.16473 -1.44863 *
+ * H 36 -3.88191 -1.15652 -3.84797 *
+ * H 37 2.43953 3.72718 -3.47722 *
+ * H 38 1.12443 1.86051 4.54770 *
+ * H 39 -3.68649 -4.01235 -1.68510 *
+ * H 40 5.34822 -1.72643 -0.51531 *
+ * H 41 1.39944 -1.73754 4.83999 *
+ * H 42 2.66993 -3.07208 -4.23858 *
+ * H 43 4.35524 2.76456 -2.17571 *
+ * H 44 -4.27441 -0.43314 -3.24520 *
+ * H 45 -1.60815 -5.45289 1.24870 *
+ * H 46 4.61027 0.36626 -3.73960 *
+ * H 47 4.55216 -1.62457 2.95607 *
+ * H 48 0.99184 0.60274 -5.20019 *
+ * H 49 -2.90126 4.21532 1.87783 *
+ * H 50 -4.72947 -2.01070 2.46280 *
+ * H 51 -5.46178 -0.01085 1.78714 *
+ * H 52 3.25424 4.82690 1.39249 *
+ * H 53 -0.04283 4.50745 -3.27103 *
+ * H 54 3.72715 -4.12997 -1.17301 *
+ * H 55 3.17595 3.43782 -2.81282 *
+ * H 56 0.95338 1.61461 5.06807 *
+ * H 57 0.19689 2.70387 4.91568 *
+ * H 58 0.82333 2.32915 -4.58893 *
+ * H 59 -1.79921 5.25922 -1.09348 *
+ * H 60 -4.05672 -4.09385 -1.57108 *
+ * H 61 -4.32982 -2.24232 2.81847 *
+ * H 62 3.45661 1.28109 4.03063 *
+ * H 63 -0.54231 5.90109 0.17303 *
+ * H 64 -1.40600 -2.96790 -3.32534 *
+ * H 65 1.71780 4.57712 -1.95708 *
+ * H 66 5.16740 1.38125 -1.74723 *
+ * H 67 -3.50749 -4.28120 -0.96330 *
+ * H 68 1.79312 4.08243 -3.80308 *
+ * H 69 -1.27612 -5.10395 -1.22666 *
+ * H 70 -2.78057 4.00605 -3.08437 *
+ * H 71 -2.14933 1.97463 -4.01252 *
+ * H 72 3.49922 3.19358 2.73050 *
+ * H 73 -4.00604 -3.28005 -2.20416 *
+ * H 74 2.26137 4.98971 -2.09013 *
+ * H 75 -0.72800 -3.56035 1.76595 *
+ * H 76 -3.10098 0.83264 -4.85178 *
+ * H 77 -4.78535 1.80734 -0.39938 *
+ * H 78 4.15593 3.54293 -0.90343 *
+ * H 79 2.03135 -0.00763 -5.62352 *
+ * H 80 3.16922 2.66982 2.77293 *
+ * H 81 -4.78134 0.85488 1.02636 *
+ * H 82 3.29338 2.86625 -3.94486 *
+ * H 83 -3.67087 -4.53784 -0.39155 *
+ * H 84 -2.99071 3.81402 -3.01253 *
+ * H 85 4.14767 3.19196 2.29109 *
+ * H 86 -0.26060 -4.55851 2.60657 *
+ * H 87 1.64941 -3.42522 2.83423 *
+ * H 88 -1.49571 -2.30586 -4.59871 *
+ * H 89 -2.97228 -3.08135 -3.42174 *
+ * H 90 -1.64128 0.54528 5.02973 *
+ * H 91 0.76621 2.64160 -5.13759 *
+ * H 92 -0.70785 3.96825 3.97077 *
+ * H 93 2.36234 -2.03654 -4.58198 *
+ * H 94 0.75780 5.66727 0.80195 *
+ * H 95 4.09765 1.12586 4.24532 *
+ * H 96 -4.52393 3.63680 -0.65391 *
+ * H 97 5.01356 0.92896 2.51462 *
+ * H 98 -0.40578 2.60103 -4.76134 *
+ * H 99 5.05093 -0.27959 -0.85023 *
+ * H 100 -1.95596 -2.24599 4.18389 *
+ * H 101 0.87057 2.82900 4.94418 *
+ * H 102 -3.51749 2.13978 -3.45997 *
+ * H 103 1.85705 -2.97485 -4.60098 *
+ * H 104 -1.27129 5.19330 -1.16275 *
+ * H 105 1.00818 -4.22656 3.43101 *
+ * H 106 -3.37710 -2.09883 -3.85773 *
+ * H 107 -5.43116 0.78866 0.08507 *
+ * H 108 3.17258 3.21573 -3.93202 *
+ * H 109 -2.29556 0.04882 4.66694 *
+ * H 110 -0.79976 -4.10007 -3.46043 *
+ * H 111 5.61978 -0.87701 -1.42362 *
+ * H 112 -2.94332 0.21400 -4.67444 *
+ * H 113 2.09812 -4.18830 -1.44344 *
+ * H 114 -5.86437 0.95614 -0.89060 *
+ * H 115 -2.01794 -4.42252 -2.33076 *
+ * H 116 5.07386 -0.86305 2.06373 *
+ * H 117 -4.84905 1.50980 -0.79056 *
+ * H 118 1.03621 -5.01908 -0.81543 *
+ * H 119 -3.67358 -4.28968 -1.33546 *
+ * H 120 5.50169 1.04730 -2.01450 *
+ * H 121 3.62674 4.06866 -0.41764 *
+ * H 122 1.19777 -5.56884 -1.42289 *
+ * H 123 -0.06959 5.70865 -0.75549 *
+ * H 124 3.19101 -2.96121 -1.79426 *
+ * H 125 -3.70107 -0.00816 -4.62476 *
+ * H 126 -1.92425 -1.22204 4.82966 *
+ * H 127 -4.21190 -3.05025 1.28057 *
+ * H 128 1.67182 -1.19045 -3.60069 *
+ * H 129 -3.00085 2.86266 4.09576 *
+ * H 130 0.31916 3.75646 -4.36088 *
+ * H 131 -2.41395 0.30213 4.89882 *
+ * H 132 4.89029 -1.65357 0.63439 *
+ * H 133 -1.62275 5.12487 -0.24446 *
+ * H 134 -2.68827 -4.16819 1.53429 *
+ * H 135 -3.74009 2.24271 3.61298 *
+ * H 136 -1.36755 -1.55027 -5.09744 *
+ * H 137 1.14947 -3.54057 4.42913 *
+ * H 138 -3.53144 -0.89597 4.46947 *
+ * H 139 2.12389 -1.71792 5.08402 *
+ * H 140 -4.23898 3.50784 -0.44702 *
+ * H 141 4.67666 -0.65294 -2.54978 *
+ * H 142 -1.86152 -3.55317 3.83758 *
+ * H 143 4.27853 1.37459 1.98712 *
+ * H 144 -3.72941 3.82811 -2.64025 *
+ * H 145 -3.86603 1.14807 -3.31776 *
+ * H 146 3.25404 -4.62615 -1.21397 *
+ * H 147 1.90229 -4.60320 -2.93579 *
+ * H 148 -3.21865 3.00148 -2.94851 *
+ * H 149 5.31210 0.72271 -1.87694 *
+ * H 150 -2.00173 4.10665 3.43145 *
+ * H 151 -2.59933 4.20626 3.32119 *
+ * H 152 -3.58743 -3.97442 0.71652 *
+ * H 153 2.60484 -2.72991 -4.34922 *
+ * H 154 1.42509 5.67449 0.55344 *
+ * H 155 4.72380 -1.78488 -0.56615 *
+ * H 156 -3.52542 -2.15521 -4.00830 *
+ * H 157 -2.38243 -4.88689 2.03357 *
+ * H 158 -2.54311 4.60096 1.50087 *
+ * H 159 3.34181 2.97945 -3.66332 *
+ * H 160 -5.69184 0.58959 -1.44142 *
+ * H 161 -2.95501 -3.27764 2.47184 *
+ * H 162 1.69613 0.44604 -5.00216 *
+ * H 163 -5.69713 0.86212 0.35498 *
+ * H 164 2.90498 -2.10386 -4.40629 *
+ * H 165 -3.94914 -3.05238 -2.22586 *
+ * H 166 -2.48915 5.32585 -0.47072 *
+ * H 167 4.74992 0.53864 -2.77539 *
+ * H 168 -2.53479 -5.18360 -0.05547 *
+ * H 169 0.20776 -1.85870 -5.50775 *
+ * H 170 4.79034 3.17386 0.74391 *
+ * H 171 -5.35235 0.56900 -1.02155 *
+ * H 172 0.19939 -4.93756 3.25626 *
+ * H 173 -1.00993 -4.65752 2.31719 *
+ * H 174 0.08263 4.09182 3.91225 *
+ * H 175 3.55537 4.17933 1.00436 *
+ * H 176 2.77425 -3.86062 -3.43922 *
+ * H 177 4.45294 -2.87602 -1.63120 *
+ * H 178 -0.33866 5.42621 -0.22473 *
+ * H 179 -3.19756 -3.37083 3.14384 *
+ * H 180 -3.06896 3.95346 -2.56588 *
+ * H 181 -2.70413 0.73408 4.80514 *
+ * H 182 0.85054 4.37744 -3.90271 *
+ * H 183 1.71947 3.07505 4.04817 *
+ * H 184 1.42459 -5.28189 1.96386 *
+ * H 185 1.32439 2.75235 -4.21208 *
+ * H 186 4.08816 0.50734 4.03256 *
+ * H 187 -2.70015 4.28130 -0.04836 *
+ * H 188 -0.19210 -5.78501 0.90565 *
+ * H 189 -0.86264 5.84587 -0.15221 *
+ * H 190 -3.72790 -4.22485 -0.73395 *
+ * H 191 0.92130 0.34876 -5.60775 *
+ * H 192 -4.97057 2.03897 1.06787 *
+ * H 193 1.88568 0.09109 -5.13989 *
+ * H 194 0.84426 5.64578 -1.14918 *
+ * H 195 -2.25618 2.68074 4.72436 *
+ * H 196 -1.99600 0.23299 -4.58808 *
+ * H 197 -3.94254 -4.12286 -0.70193 *
+ * H 198 3.49083 -2.14279 3.77528 *
+ * H 199 1.98575 -5.33598 -0.85848 *
+ * H 200 3.48524 1.50946 3.55083 *
+ * O 1 6.35374 -2.74760 -0.38353 *
+ * O 2 1.66125 -4.36723 -2.14299 *
+ * O 3 -6.03373 -0.47782 2.90427 *
+ * O 4 2.56800 2.79523 3.30567 *
+ * O 5 3.11255 -2.88074 -2.49623 *
+ * O 6 4.37622 4.57163 -3.51473 *
+ * O 7 -5.35573 -0.28786 -2.02774 *
+ * O 8 4.67760 -2.44779 -0.54910 *
+ * O 9 -2.44996 -5.34848 -0.70172 *
+ * O 10 -5.13436 3.20145 0.39384 *
+ * O 11 -0.22282 5.41367 -2.77142 *
+ * O 12 3.26964 -6.56661 0.01754 *
+ * O 13 3.75285 -3.78834 -4.19067 *
+ * O 14 -2.07033 -3.59362 -3.11361 *
+ * O 15 -3.69969 2.07392 4.42322 *
+ * O 16 -0.60880 1.55323 4.66492 *
+ * O 17 1.55011 -6.11045 2.17401 *
+ * O 18 -0.88213 3.29142 5.29444 *
+ * O 19 -3.52038 -5.81867 -1.06738 *
+ * O 20 -1.66276 5.79337 2.16503 *
+ * O 21 -3.69321 4.64045 -0.95091 *
+ * O 22 0.04353 -2.28960 5.53874 *
+ * O 23 -3.10212 4.86704 2.25961 *
+ * O 24 -5.77676 0.30741 2.49774 *
+ * O 25 0.83832 0.81838 -5.83036 *
+ * O 26 2.31950 -4.64603 -2.98756 *
+ * O 27 -3.74885 -0.30114 4.21991 *
+ * O 28 -3.67069 -5.02119 -2.15442 *
+ * O 29 -1.49588 -4.80547 -0.30004 *
+ * O 30 5.49533 -1.28909 2.86453 *
+ * O 31 1.34135 0.39193 -6.61492 *
+ * O 32 1.52292 -2.40425 3.50565 *
+ * O 33 -2.37358 -5.29775 -1.60777 *
+ * O 34 1.60756 0.29023 4.97155 *
+ * O 35 3.70132 0.98635 4.36280 *
+ * O 36 -1.68566 -4.80990 1.57161 *
+ * O 37 1.79989 -1.51367 4.28656 *
+ * O 38 4.18629 3.18459 2.38639 *
+ * O 39 0.96815 -5.44455 1.52784 *
+ * O 40 -5.30280 -2.79239 2.53267 *
+ * O 41 2.02366 -3.98527 2.76294 *
+ * O 42 6.44095 0.26744 -1.60103 *
+ * O 43 -3.59413 1.64411 -4.77255 *
+ * O 44 -0.90964 6.07527 1.65731 *
+ * O 45 4.33425 2.90888 -1.83545 *
+ * O 46 0.22027 -6.08649 1.23056 *
+ * O 47 -3.15227 -3.25909 3.73192 *
+ * O 48 0.52176 -4.48502 -3.16433 *
+ * O 49 -4.74279 -3.63010 2.60008 *
+ * O 50 -3.33443 2.73908 -3.49109 *
+ * O 51 2.90246 -4.67738 -1.54822 *
+ * O 52 -0.55088 -2.23567 5.50434 *
+ * O 53 2.43675 6.17368 0.28017 *
+ * O 54 2.44429 -4.04928 3.85616 *
+ * O 55 -1.26502 -0.85354 5.35406 *
+ * O 56 -2.10467 1.01361 5.96841 *
+ * O 57 3.31713 3.40907 2.06110 *
+ * O 58 -3.12579 5.08074 0.48863 *
+ * O 59 3.57200 2.92113 1.98392 *
+ * O 60 -2.15094 3.44597 3.05127 *
+ * O 61 -4.64825 1.40303 1.67867 *
+ * O 62 -3.38708 -1.87830 2.65801 *
+ * O 63 5.38251 0.94091 -0.32212 *
+ * O 64 2.08498 4.35705 2.22094 *
+ * O 65 2.67885 -6.77253 0.23937 *
+ * O 66 -2.09871 1.41231 -4.90821 *
+ * O 67 4.08542 -0.89990 -1.01587 *
+ * O 68 5.08290 -0.63535 1.21251 *
+ * O 69 6.26123 -2.53029 -1.33967 *
+ * O 70 2.04377 -1.99182 -4.36307 *
+ * O 71 -2.68376 4.07086 -0.99159 *
+ * O 72 -1.04974 -5.29538 0.58805 *
+ * O 73 0.49908 3.14615 5.02648 *
+ * O 74 1.26566 1.30675 6.08724 *
+ * O 75 -3.06289 -4.32849 -1.74029 *
+ * O 76 1.66335 3.65530 3.83074 *
+ * O 77 -3.69905 -2.99155 3.65148 *
+ * O 78 -1.23575 3.71041 3.79094 *
+ * O 79 5.22336 0.39498 -3.72593 *
+ * O 80 2.21921 -3.80095 4.79711 *
+ * O 81 1.82846 2.77087 2.19417 *
+ * O 82 2.42463 1.01998 3.77876 *
+ * O 83 6.70845 -2.07975 2.55128 *
+ * O 84 -2.06462 4.44594 2.77298 *
+ * O 85 -4.79504 -1.22212 4.57774 *
+ * O 86 5.01939 4.21748 -1.95454 *
+ * O 87 1.09090 0.81335 -6.14526 *
+ * O 88 -6.25773 -0.45735 2.59163 *
+ * O 89 -4.04696 -2.70977 1.76583 *
+ * O 90 6.39678 -0.54448 -0.40566 *
+ * O 91 1.67884 -5.06097 -0.98630 *
+ * O 92 -2.91680 1.73893 -6.04195 *
+ * O 93 -5.19863 -3.79632 0.18834 *
+ * O 94 2.94061 1.05985 -0.59672 *
+ * O 95 4.86565 -1.55473 1.20653 *
+ * O 96 3.95063 -2.18068 4.42813 *
+ * O 97 3.10985 -3.56967 4.38270 *
+ * O 98 4.36259 -2.74683 0.19877 *
+ * O 99 0.36275 5.96584 -3.10892 *
+ * O 100 0.65096 5.41065 -3.68951 *
+ * *
+ ************************************************************************************
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x MD Data: x
+ x x
+ x time : 0.000000 ps x
+ x x
+ x Potential Energy: -46748.020769 eV x
+ x Kinetic Energy: 15.459491 eV x
+ x Total Energy: -46732.561279 eV x
+ x Hamilt Energy: -46732.388932 eV x
+ x x
+ x Temperature: 400.000000 K x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+================================================================================
+ Starting MD iteration 1 ...
+================================================================================
+
++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
+| Memory Disk |
+| Model and support data 199.7 MB 0.0 MB |
+| Molecular Dynamics requirements 257.7 MB 0.0 MB |
+| ----------------------------- |
+| Approx. total storage required per process 457.4 MB 0.0 MB |
+| |
+| Requirements will fluctuate during execution and may exceed these estimates |
++-----------------------------------------------------------------------------+
+
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x------------------------------------------------------------x
+ x H 1 0.553869 0.284454 0.420401 x
+ x H 2 0.534978 0.249854 0.324156 x
+ x H 3 0.267988 0.528925 0.466023 x
+ x H 4 0.201414 0.471203 0.529555 x
+ x H 5 0.469141 0.149501 0.496871 x
+ x H 6 0.514752 0.154406 0.586776 x
+ x H 7 0.010126 -0.562206 -0.468141 x
+ x H 8 -0.074710 -0.494840 -0.467165 x
+ x H 9 0.478256 0.291445 -0.048819 x
+ x H 10 0.462026 0.351000 -0.136350 x
+ x H 11 -0.058223 -0.165648 0.171813 x
+ x H 12 0.057738 -0.039493 0.230174 x
+ x H 13 0.169399 -0.221077 0.166024 x
+ x H 14 0.157698 -0.320608 0.197677 x
+ x H 15 -0.382945 -0.018018 -0.262203 x
+ x H 16 -0.333671 0.073528 -0.253389 x
+ x H 17 0.053628 -0.425058 0.149357 x
+ x H 18 0.082711 -0.461172 0.242990 x
+ x H 19 0.059357 0.059906 0.483685 x
+ x H 20 0.062135 0.080666 0.378812 x
+ x H 21 0.100287 0.058100 -0.284686 x
+ x H 22 0.037302 0.091816 -0.209739 x
+ x H 23 0.462548 0.077533 0.137480 x
+ x H 24 0.389240 0.041917 0.190014 x
+ x H 25 -0.586476 -0.297943 0.143953 x
+ x H 26 -0.506362 -0.275819 0.200996 x
+ x H 27 0.531146 -0.110914 -0.112505 x
+ x H 28 0.445131 -0.121853 -0.040901 x
+ x H 29 0.229656 0.327767 0.219396 x
+ x H 30 0.150740 0.340884 0.149273 x
+ x H 31 -0.168864 -0.396359 -0.399967 x
+ x H 32 -0.067348 -0.376257 -0.393650 x
+ x H 33 -0.226258 0.439097 0.176461 x
+ x H 34 -0.153847 0.475511 0.232382 x
+ x H 35 0.180126 -0.173667 -0.181339 x
+ x H 36 0.275838 -0.185343 -0.154312 x
+ x H 37 0.047795 -0.219910 -0.404680 x
+ x H 38 0.061216 -0.199843 -0.494565 x
+ x H 39 0.298963 0.493348 -0.208819 x
+ x H 40 0.202085 0.463410 -0.222808 x
+ x H 41 0.277411 0.646675 -0.243474 x
+ x H 42 0.267970 0.657349 -0.143596 x
+ x H 43 0.033455 -0.517275 -0.578345 x
+ x H 44 0.129565 -0.483517 -0.565754 x
+ x H 45 -0.368798 0.064563 -0.580331 x
+ x H 46 -0.431869 0.007744 -0.529278 x
+ x H 47 0.216284 -0.153873 0.591050 x
+ x H 48 0.253307 -0.176258 0.680602 x
+ x H 49 0.239981 0.194616 -0.203946 x
+ x H 50 0.387400 0.140797 -0.274623 x
+ x H 51 0.106971 -0.260755 0.375303 x
+ x H 52 0.012998 -0.310266 0.378955 x
+ x H 53 -0.075853 0.028249 -0.418788 x
+ x H 54 -0.112621 0.118704 -0.444052 x
+ x H 55 -0.113338 0.393172 -0.142232 x
+ x H 56 -0.085263 0.415652 -0.235111 x
+ x H 57 0.105330 0.344379 0.509158 x
+ x H 58 0.095112 0.344710 0.615208 x
+ x H 59 -0.147259 -0.295215 0.489003 x
+ x H 60 -0.125400 -0.193584 0.491612 x
+ x H 61 -0.296616 -0.227436 -0.484655 x
+ x H 62 -0.387053 -0.266675 -0.501008 x
+ x H 63 -0.073394 -0.390265 -0.163433 x
+ x H 64 -0.059596 -0.286714 -0.114418 x
+ x H 65 -0.089587 0.074336 -0.110718 x
+ x H 66 -0.198550 -0.032093 -0.043497 x
+ x H 67 -0.350195 -0.274576 0.195591 x
+ x H 68 -0.404614 -0.362179 0.226856 x
+ x H 69 0.526779 0.254281 -0.277407 x
+ x H 70 0.543370 0.155559 -0.260032 x
+ x H 71 0.404324 -0.001880 0.543811 x
+ x H 72 0.336412 -0.011840 0.459044 x
+ x H 73 -0.501662 0.491878 0.299292 x
+ x H 74 -0.567392 0.407393 0.293994 x
+ x H 75 0.196449 0.067511 0.149401 x
+ x H 76 0.211091 -0.002411 0.227489 x
+ x H 77 -0.284466 0.269557 -0.474842 x
+ x H 78 -0.390363 0.251662 -0.468228 x
+ x H 79 0.512678 0.466523 0.077865 x
+ x H 80 0.494505 0.428266 -0.017931 x
+ x H 81 -0.187124 -0.303022 -0.190072 x
+ x H 82 -0.284770 -0.320673 -0.140576 x
+ x H 83 0.241839 0.294302 -0.177256 x
+ x H 84 0.161121 0.124035 0.023905 x
+ x H 85 -0.001906 0.352363 0.100834 x
+ x H 86 0.042960 0.441261 0.097530 x
+ x H 87 -0.305707 -0.325360 -0.389488 x
+ x H 88 -0.267381 -0.342845 -0.295871 x
+ x H 89 -0.138225 0.272011 -0.430007 x
+ x H 90 -0.152491 0.230756 -0.530556 x
+ x H 91 -0.098566 0.031942 0.401661 x
+ x H 92 -0.082800 0.016142 0.307261 x
+ x H 93 0.276544 0.668229 0.114810 x
+ x H 94 0.297018 0.583178 0.052924 x
+ x H 95 -0.467697 -0.168640 -0.261719 x
+ x H 96 -0.380034 -0.194227 -0.211545 x
+ x H 97 -0.366918 -0.069645 -0.008340 x
+ x H 98 -0.306444 -0.089241 0.073018 x
+ x H 99 -0.182403 -0.621081 -0.340713 x
+ x H 100 -0.096666 -0.601061 -0.397574 x
+ x H 101 0.233863 -0.267873 0.326418 x
+ x H 102 0.282595 -0.262130 0.417324 x
+ x H 103 0.356403 -0.248044 0.540029 x
+ x H 104 0.393249 -0.338278 0.502127 x
+ x H 105 0.089872 -0.056853 -0.149987 x
+ x H 106 0.138765 -0.080398 -0.069594 x
+ x H 107 0.032108 0.237319 0.004529 x
+ x H 108 -0.059702 0.215648 0.046760 x
+ x H 109 0.219701 0.114696 -0.407681 x
+ x H 110 -0.057003 0.173175 -0.098308 x
+ x H 111 0.002336 0.285688 -0.283926 x
+ x H 112 0.095462 0.274806 -0.245076 x
+ x H 113 -0.438398 -0.376215 -0.619481 x
+ x H 114 -0.357249 -0.437078 -0.626427 x
+ x H 115 -0.408552 -0.071948 0.341537 x
+ x H 116 -0.488337 -0.110624 0.289741 x
+ x H 117 0.302824 0.128049 0.122764 x
+ x H 118 0.232077 0.205712 0.126155 x
+ x H 119 -0.516826 0.010138 -0.341152 x
+ x H 120 -0.609179 -0.044452 -0.334654 x
+ x H 121 -0.263513 -0.684224 -0.071944 x
+ x H 122 -0.233609 -0.581106 -0.063198 x
+ x H 123 0.337709 -0.250948 -0.019781 x
+ x H 124 0.295202 -0.150958 -0.004752 x
+ x H 125 0.023427 0.375984 0.351456 x
+ x H 126 0.008571 0.389168 0.245890 x
+ x H 127 -0.395225 -0.420574 -0.322611 x
+ x H 128 -0.477057 -0.436312 -0.251828 x
+ x H 129 0.323694 0.415016 -0.030104 x
+ x H 130 0.286244 0.403245 0.061760 x
+ x H 131 0.025174 -0.466208 -0.006486 x
+ x H 132 -0.062730 -0.441648 0.039890 x
+ x H 133 -0.098402 0.174074 0.347473 x
+ x H 134 -0.083254 0.286138 0.327351 x
+ x H 135 0.392671 -0.675429 0.432051 x
+ x H 136 0.366195 -0.631023 0.525026 x
+ x H 137 -0.015738 -0.014445 0.174666 x
+ x H 138 0.162416 0.175537 -0.059934 x
+ x H 139 0.337826 0.053090 -0.125424 x
+ x H 140 0.405059 -0.002404 -0.067179 x
+ x H 141 -0.523206 -0.268194 0.427892 x
+ x H 142 -0.451687 -0.235029 0.358892 x
+ x H 143 0.028112 0.445308 -0.141432 x
+ x H 144 0.124442 0.426166 -0.089692 x
+ x H 145 0.287982 0.375602 0.381148 x
+ x H 146 0.212007 0.434082 0.351124 x
+ x H 147 -0.277687 -0.632740 0.307371 x
+ x H 148 -0.221707 -0.714403 0.305347 x
+ x H 149 -0.372031 0.196981 -0.043958 x
+ x H 150 -0.297023 0.160237 -0.102292 x
+ x H 151 -0.115020 -0.061195 -0.096402 x
+ x H 152 0.005135 -0.158280 -0.054211 x
+ x H 153 -0.645906 -0.051686 0.321254 x
+ x H 154 -0.632114 -0.137473 0.268725 x
+ x H 155 0.411947 -0.394569 -0.168639 x
+ x H 156 0.508423 -0.395319 -0.132696 x
+ x H 157 -0.641518 -0.355228 0.298024 x
+ x H 158 -0.636696 -0.456881 0.301537 x
+ x H 159 -0.280002 -0.590212 0.456192 x
+ x H 160 -0.186376 -0.565492 0.432868 x
+ x H 161 0.278690 -0.018928 -0.006285 x
+ x H 162 0.219913 -0.060495 0.085847 x
+ x H 163 -0.237255 -0.164197 0.177901 x
+ x H 164 -0.326081 -0.133567 0.227106 x
+ x H 165 -0.043847 0.002809 -0.283992 x
+ x H 166 -0.062762 -0.088548 -0.305824 x
+ x H 167 0.325421 0.431451 0.665554 x
+ x H 168 0.402492 0.488146 0.630864 x
+ x H 169 -0.514523 0.212512 0.085074 x
+ x H 170 -0.567017 0.156120 0.014155 x
+ x H 171 -0.181445 0.141700 -0.201514 x
+ x H 172 -0.245984 0.201222 -0.247965 x
+ x H 173 0.227484 -0.282195 0.627009 x
+ x H 174 0.214988 -0.383566 0.610716 x
+ x H 175 -0.380144 -0.436820 -0.007471 x
+ x H 176 -0.370616 -0.349785 0.039413 x
+ x H 177 0.186550 -0.024860 0.405618 x
+ x H 178 0.237391 -0.116655 0.390861 x
+ x H 179 0.159138 0.287442 0.372186 x
+ x H 180 0.158119 0.207427 0.432331 x
+ x H 181 -0.395944 0.003382 0.090028 x
+ x H 182 -0.435653 -0.032500 0.183920 x
+ x H 183 -0.315140 0.367450 -0.374568 x
+ x H 184 -0.308481 0.464347 -0.346617 x
+ x H 185 -0.177053 -0.424154 0.129430 x
+ x H 186 -0.208529 -0.393319 0.038584 x
+ x H 187 0.307690 0.115048 -0.509431 x
+ x H 188 0.277845 0.223722 -0.517186 x
+ x H 189 -0.402786 0.144155 0.220552 x
+ x H 190 -0.371744 0.247121 0.228640 x
+ x H 191 0.015564 -0.322325 -0.264023 x
+ x H 192 0.080172 -0.339278 -0.335656 x
+ x H 193 -0.063360 -0.209453 0.015778 x
+ x H 194 -0.109541 -0.252527 0.145170 x
+ x H 195 -0.492632 -0.455400 -0.517216 x
+ x H 196 -0.492325 -0.431207 -0.410864 x
+ x H 197 0.561586 0.414216 -0.244285 x
+ x H 198 0.479742 0.394283 -0.292216 x
+ x H 199 0.169089 0.173668 -0.338722 x
+ x H 200 0.290089 0.101461 -0.292377 x
+ x O 1 0.505232 0.285909 0.376410 x
+ x O 2 0.219301 0.529747 0.511765 x
+ x O 3 0.529459 0.155336 0.525207 x
+ x O 4 -0.052122 -0.549251 -0.489890 x
+ x O 5 0.449321 0.344179 -0.071774 x
+ x O 6 -0.005030 -0.052542 0.221951 x
+ x O 7 0.200622 -0.265768 0.193325 x
+ x O 8 -0.389592 0.045516 -0.254308 x
+ x O 9 0.083324 -0.408475 0.200962 x
+ x O 10 0.095408 0.049133 0.429442 x
+ x O 11 0.068777 0.040217 -0.229613 x
+ x O 12 0.402911 0.097930 0.164731 x
+ x O 13 -0.570653 -0.264540 0.198651 x
+ x O 14 0.503995 -0.089803 -0.055063 x
+ x O 15 0.217778 0.317993 0.156998 x
+ x O 16 -0.113154 -0.397285 -0.430204 x
+ x O 17 -0.197930 0.494018 0.190282 x
+ x O 18 0.232761 -0.200283 -0.202161 x
+ x O 19 0.075340 -0.176220 -0.443054 x
+ x O 20 0.259387 0.440655 -0.230789 x
+ x O 21 0.298748 0.622331 -0.184647 x
+ x O 22 0.081923 -0.487013 -0.608688 x
+ x O 23 -0.381612 0.005581 -0.570271 x
+ x O 24 0.269403 -0.171154 0.618938 x
+ x O 25 0.335511 0.117470 -0.243371 x
+ x O 26 0.043496 -0.255555 0.396428 x
+ x O 27 -0.070769 0.075527 -0.460516 x
+ x O 28 -0.072584 0.435538 -0.176188 x
+ x O 29 0.107540 0.380816 0.559298 x
+ x O 30 -0.171932 -0.234908 0.472803 x
+ x O 31 -0.347302 -0.251664 -0.450531 x
+ x O 32 -0.081954 -0.324369 -0.169215 x
+ x O 33 -0.139504 -0.012355 -0.061249 x
+ x O 34 -0.389509 -0.319728 0.178444 x
+ x O 35 0.509858 0.196583 -0.294638 x
+ x O 36 0.377571 0.030038 0.486974 x
+ x O 37 -0.551134 0.458111 0.265355 x
+ x O 38 0.175507 0.003254 0.175669 x
+ x O 39 -0.344532 0.298801 -0.480667 x
+ x O 40 0.538535 0.468390 0.017516 x
+ x O 41 -0.255619 -0.284656 -0.185162 x
+ x O 42 0.198472 0.244855 -0.180047 x
+ x O 43 0.045210 0.386964 0.130163 x
+ x O 44 -0.283139 -0.374879 -0.352001 x
+ x O 45 -0.177382 0.231980 -0.467649 x
+ x O 46 -0.092079 0.061665 0.347521 x
+ x O 47 0.308012 0.646753 0.057981 x
+ x O 48 -0.426128 -0.151376 -0.213658 x
+ x O 49 -0.307602 -0.055452 0.016913 x
+ x O 50 -0.116355 -0.630864 -0.346618 x
+ x O 51 0.239524 -0.232933 0.381806 x
+ x O 52 0.376967 -0.279072 0.484093 x
+ x O 53 0.099737 -0.107431 -0.112459 x
+ x O 54 -0.029623 0.253248 0.001372 x
+ x O 55 -0.064335 0.131600 -0.142377 x
+ x O 56 0.061995 0.275876 -0.301632 x
+ x O 57 -0.419002 -0.432370 -0.639017 x
+ x O 58 -0.428479 -0.125994 0.311011 x
+ x O 59 0.241660 0.141603 0.110807 x
+ x O 60 -0.550199 -0.039859 -0.361496 x
+ x O 61 -0.213331 -0.637153 -0.079487 x
+ x O 62 0.343211 -0.190480 -0.034334 x
+ x O 63 -0.022027 0.375217 0.306542 x
+ x O 64 -0.448469 -0.459922 -0.311511 x
+ x O 65 0.289390 0.448865 0.012365 x
+ x O 66 0.002210 -0.463920 0.048568 x
+ x O 67 -0.125873 0.237853 0.347892 x
+ x O 68 0.344307 -0.650819 0.465494 x
+ x O 69 0.123260 0.165883 -0.011515 x
+ x O 70 0.356545 0.037472 -0.065725 x
+ x O 71 -0.466168 -0.280135 0.400226 x
+ x O 72 0.089337 0.472710 -0.116290 x
+ x O 73 0.244052 0.384582 0.335079 x
+ x O 74 -0.260475 -0.682493 0.270142 x
+ x O 75 -0.315796 0.209142 -0.060599 x
+ x O 76 -0.043623 -0.210959 -0.046859 x
+ x O 77 -0.613095 -0.076394 0.271508 x
+ x O 78 0.473955 -0.420694 -0.176454 x
+ x O 79 -0.671439 -0.404680 0.322757 x
+ x O 80 -0.247758 -0.556040 0.414263 x
+ x O 81 0.236408 -0.066341 0.020171 x
+ x O 82 -0.300054 -0.157905 0.174659 x
+ x O 83 -0.091711 -0.031412 -0.310239 x
+ x O 84 0.379413 0.430254 0.629610 x
+ x O 85 -0.509405 0.193410 0.020368 x
+ x O 86 -0.245975 0.146810 -0.213493 x
+ x O 87 0.213735 -0.338965 0.658441 x
+ x O 88 -0.337878 -0.390095 -0.000318 x
+ x O 89 0.240896 -0.052815 0.385805 x
+ x O 90 0.118524 0.251775 0.405675 x
+ x O 91 -0.429772 0.019342 0.144845 x
+ x O 92 -0.292264 0.404322 -0.323499 x
+ x O 93 -0.159174 -0.385460 0.080723 x
+ x O 94 0.263917 0.161685 -0.507294 x
+ x O 95 -0.420350 0.204822 0.218710 x
+ x O 96 0.024246 -0.317407 -0.328304 x
+ x O 97 -0.103050 -0.187595 0.129727 x
+ x O 98 -0.523542 -0.423322 -0.467472 x
+ x O 99 0.519255 0.367151 -0.248345 x
+ x O 100 0.190827 0.109013 -0.346132 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+ ************************************** Forces **************************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 -4.12928 0.00949 -4.06672 *
+ * H 2 -2.12707 2.70608 4.04541 *
+ * H 3 -4.23004 -0.59085 4.06990 *
+ * H 4 2.05632 4.86396 -1.95567 *
+ * H 5 5.19132 0.53276 2.72952 *
+ * H 6 1.06533 0.24128 -5.39809 *
+ * H 7 -4.83303 1.33616 -1.26136 *
+ * H 8 2.43400 -4.18433 -1.49486 *
+ * H 9 -2.37528 4.35896 -2.36237 *
+ * H 10 -0.56380 -1.00805 5.48003 *
+ * H 11 -3.89237 -2.15902 -3.53097 *
+ * H 12 -5.50742 -0.98696 -0.97452 *
+ * H 13 2.51286 -4.58360 2.56633 *
+ * H 14 2.86347 4.37807 -0.59230 *
+ * H 15 0.03492 5.87278 0.79811 *
+ * H 16 -4.64389 -3.12390 -0.12420 *
+ * H 17 2.57259 0.97676 4.66051 *
+ * H 18 -0.14220 4.45218 -3.95893 *
+ * H 19 2.76163 -0.69190 -5.11500 *
+ * H 20 2.45634 -2.59901 4.74834 *
+ * H 21 -2.74841 -1.07318 4.80472 *
+ * H 22 2.83735 -4.39691 -1.93628 *
+ * H 23 -4.68586 1.43457 2.21541 *
+ * H 24 1.29757 5.00912 -2.30594 *
+ * H 25 1.59648 2.86707 4.78850 *
+ * H 26 -5.44153 0.76184 -0.57083 *
+ * H 27 -2.87033 1.22812 4.55455 *
+ * H 28 4.80479 1.96439 -1.68778 *
+ * H 29 -1.41492 -0.64725 -5.45316 *
+ * H 30 4.93485 -1.63032 0.82794 *
+ * H 31 5.02280 0.20189 -2.05364 *
+ * H 32 -4.50541 -1.72037 -2.72815 *
+ * H 33 2.84501 4.92090 1.47114 *
+ * H 34 -4.16672 1.41155 -3.94877 *
+ * H 35 4.83194 -2.15673 -1.42540 *
+ * H 36 -3.90640 -1.14963 -3.85354 *
+ * H 37 2.46640 3.73680 -3.44951 *
+ * H 38 1.21187 1.86067 4.53379 *
+ * H 39 -3.69346 -4.01684 -1.68156 *
+ * H 40 5.40000 -1.72504 -0.54230 *
+ * H 41 1.42445 -1.76499 4.85517 *
+ * H 42 2.73483 -3.07976 -4.15211 *
+ * H 43 4.37941 2.73047 -2.17612 *
+ * H 44 -4.29608 -0.37738 -3.24232 *
+ * H 45 -1.58762 -5.45702 1.22840 *
+ * H 46 4.58027 0.29779 -3.78100 *
+ * H 47 4.58873 -1.61884 2.89016 *
+ * H 48 1.04388 0.55401 -5.20341 *
+ * H 49 -2.96839 4.17269 1.82591 *
+ * H 50 -4.73573 -1.97605 2.48674 *
+ * H 51 -5.50254 -0.02175 1.72620 *
+ * H 52 3.29855 4.79986 1.42452 *
+ * H 53 0.00272 4.47462 -3.31511 *
+ * H 54 3.65245 -4.15293 -1.18587 *
+ * H 55 3.16688 3.43268 -2.84038 *
+ * H 56 1.00307 1.57749 5.06454 *
+ * H 57 0.11174 2.63413 4.91088 *
+ * H 58 0.77456 2.25789 -4.63406 *
+ * H 59 -1.75090 5.31661 -1.06255 *
+ * H 60 -4.02525 -4.14136 -1.55567 *
+ * H 61 -4.31964 -2.23195 2.84923 *
+ * H 62 3.42760 1.26844 4.10807 *
+ * H 63 -0.55277 5.89504 0.17628 *
+ * H 64 -1.47182 -2.91160 -3.35896 *
+ * H 65 1.75728 4.52230 -1.94409 *
+ * H 66 5.15652 1.38631 -1.77123 *
+ * H 67 -3.52864 -4.24487 -0.88277 *
+ * H 68 1.87692 4.12406 -3.76380 *
+ * H 69 -1.23204 -5.13733 -1.18494 *
+ * H 70 -2.77660 4.05923 -2.99752 *
+ * H 71 -2.15363 1.98383 -4.00727 *
+ * H 72 3.45726 3.30463 2.69438 *
+ * H 73 -4.04966 -3.28830 -2.26378 *
+ * H 74 2.13637 4.91846 -2.09802 *
+ * H 75 -0.72473 -3.55987 1.79192 *
+ * H 76 -3.09839 0.78817 -4.84069 *
+ * H 77 -4.78507 1.82723 -0.41463 *
+ * H 78 4.15430 3.55991 -0.96663 *
+ * H 79 2.10006 0.00709 -5.58892 *
+ * H 80 3.20259 2.68589 2.79162 *
+ * H 81 -4.73611 0.90927 1.10238 *
+ * H 82 3.24983 2.92554 -3.93114 *
+ * H 83 -3.71621 -4.51028 -0.37671 *
+ * H 84 -2.98938 3.82008 -3.03709 *
+ * H 85 4.18458 3.19560 2.27011 *
+ * H 86 -0.29356 -4.60794 2.54021 *
+ * H 87 1.63689 -3.48092 2.81670 *
+ * H 88 -1.48005 -2.35914 -4.60769 *
+ * H 89 -3.03323 -3.03177 -3.44658 *
+ * H 90 -1.61146 0.56742 5.03025 *
+ * H 91 0.71593 2.63400 -5.09474 *
+ * H 92 -0.72243 3.99954 3.91443 *
+ * H 93 2.27570 -2.10499 -4.61377 *
+ * H 94 0.74553 5.66197 0.89392 *
+ * H 95 4.07380 1.13932 4.27576 *
+ * H 96 -4.47404 3.66986 -0.61101 *
+ * H 97 5.07305 0.91292 2.44267 *
+ * H 98 -0.40188 2.60543 -4.77586 *
+ * H 99 5.06413 -0.31728 -0.85205 *
+ * H 100 -2.08567 -2.23790 4.12356 *
+ * H 101 0.86476 2.88515 4.91718 *
+ * H 102 -3.55917 2.18386 -3.37924 *
+ * H 103 1.86386 -2.96728 -4.60813 *
+ * H 104 -1.34396 5.18664 -1.10470 *
+ * H 105 0.93285 -4.26602 3.37585 *
+ * H 106 -3.36195 -2.25666 -3.76074 *
+ * H 107 -5.41459 0.84685 0.04961 *
+ * H 108 3.12019 3.18975 -3.99824 *
+ * H 109 -2.34839 0.03725 4.63482 *
+ * H 110 -0.78985 -4.03755 -3.53306 *
+ * H 111 5.64939 -0.82317 -1.35525 *
+ * H 112 -2.96658 0.16475 -4.70503 *
+ * H 113 1.99952 -4.22613 -1.49446 *
+ * H 114 -5.84019 0.84368 -0.97072 *
+ * H 115 -2.09416 -4.38806 -2.37358 *
+ * H 116 5.06337 -0.94088 2.08439 *
+ * H 117 -4.91779 1.41059 -0.75565 *
+ * H 118 1.00210 -4.99149 -0.90896 *
+ * H 119 -3.62396 -4.36187 -1.34011 *
+ * H 120 5.50050 1.08579 -2.00134 *
+ * H 121 3.67304 4.02893 -0.45532 *
+ * H 122 1.26000 -5.62135 -1.41348 *
+ * H 123 -0.09649 5.70494 -0.74251 *
+ * H 124 3.17539 -3.03613 -1.77365 *
+ * H 125 -3.77066 0.00779 -4.51618 *
+ * H 126 -1.99787 -1.21703 4.84711 *
+ * H 127 -4.29144 -3.01183 1.22562 *
+ * H 128 1.70791 -1.16409 -3.69114 *
+ * H 129 -3.02410 2.89479 4.04643 *
+ * H 130 0.31714 3.79796 -4.33734 *
+ * H 131 -2.34455 0.25743 4.84778 *
+ * H 132 4.91218 -1.60523 0.65718 *
+ * H 133 -1.74712 5.13477 -0.26237 *
+ * H 134 -2.70464 -4.13440 1.55455 *
+ * H 135 -3.80462 2.26942 3.52257 *
+ * H 136 -1.36883 -1.56216 -5.08962 *
+ * H 137 1.21060 -3.53257 4.40058 *
+ * H 138 -3.48267 -0.89068 4.47973 *
+ * H 139 2.19710 -1.75643 5.05354 *
+ * H 140 -4.22891 3.50375 -0.57700 *
+ * H 141 4.69534 -0.64645 -2.57234 *
+ * H 142 -1.81062 -3.57375 3.86347 *
+ * H 143 4.23838 1.45733 1.90367 *
+ * H 144 -3.68678 3.91441 -2.55493 *
+ * H 145 -3.85303 1.16666 -3.34706 *
+ * H 146 3.25566 -4.60619 -1.14448 *
+ * H 147 1.88836 -4.63247 -2.91038 *
+ * H 148 -3.29008 3.01228 -2.82778 *
+ * H 149 5.26418 0.73408 -1.83417 *
+ * H 150 -1.94813 4.17629 3.39579 *
+ * H 151 -2.66263 4.17509 3.31220 *
+ * H 152 -3.55478 -3.97639 0.71947 *
+ * H 153 2.64729 -2.66175 -4.36363 *
+ * H 154 1.45699 5.65329 0.52964 *
+ * H 155 4.83937 -1.78525 -0.60032 *
+ * H 156 -3.57616 -2.19117 -4.01387 *
+ * H 157 -2.38982 -4.86113 2.02797 *
+ * H 158 -2.55569 4.65257 1.51110 *
+ * H 159 3.26349 2.97673 -3.71762 *
+ * H 160 -5.68659 0.63167 -1.44420 *
+ * H 161 -2.95921 -3.25412 2.49957 *
+ * H 162 1.69349 0.48946 -4.98877 *
+ * H 163 -5.70286 0.88360 0.37154 *
+ * H 164 2.90938 -2.16456 -4.39516 *
+ * H 165 -3.94954 -3.07955 -2.21556 *
+ * H 166 -2.53113 5.31111 -0.41083 *
+ * H 167 4.70823 0.41151 -2.85652 *
+ * H 168 -2.48603 -5.19789 -0.03078 *
+ * H 169 0.24930 -1.80335 -5.52970 *
+ * H 170 4.79107 3.19459 0.73454 *
+ * H 171 -5.37177 0.58210 -1.00272 *
+ * H 172 0.18956 -4.95082 3.24966 *
+ * H 173 -1.00169 -4.68380 2.34878 *
+ * H 174 0.07374 4.12525 3.88695 *
+ * H 175 3.52587 4.19997 0.99565 *
+ * H 176 2.77591 -3.88142 -3.43026 *
+ * H 177 4.47239 -2.91613 -1.57792 *
+ * H 178 -0.30432 5.44338 -0.28968 *
+ * H 179 -3.26638 -3.30268 3.11747 *
+ * H 180 -3.16516 3.93915 -2.47977 *
+ * H 181 -2.68562 0.69304 4.85361 *
+ * H 182 0.84952 4.30135 -3.99919 *
+ * H 183 1.72632 3.15203 4.02350 *
+ * H 184 1.37614 -5.32521 1.90412 *
+ * H 185 1.19692 2.79436 -4.22937 *
+ * H 186 4.09173 0.50826 4.03376 *
+ * H 187 -2.66664 4.31107 -0.08091 *
+ * H 188 -0.12753 -5.79704 0.88646 *
+ * H 189 -0.87265 5.83251 -0.09990 *
+ * H 190 -3.63273 -4.35252 -0.77003 *
+ * H 191 0.85915 0.37840 -5.62403 *
+ * H 192 -4.94108 2.02016 1.03402 *
+ * H 193 1.90172 0.21912 -5.12981 *
+ * H 194 0.83702 5.65001 -1.13954 *
+ * H 195 -2.22537 2.68605 4.73912 *
+ * H 196 -2.00344 0.21552 -4.64661 *
+ * H 197 -3.89402 -4.16092 -0.62863 *
+ * H 198 3.43062 -2.21693 3.78887 *
+ * H 199 1.91190 -5.38033 -0.78811 *
+ * H 200 3.46955 1.53960 3.47732 *
+ * O 1 6.42974 -2.79373 -0.36325 *
+ * O 2 1.64132 -4.31751 -2.13331 *
+ * O 3 -6.06998 -0.50491 2.91013 *
+ * O 4 2.53630 2.78163 3.25302 *
+ * O 5 3.12915 -2.92422 -2.58609 *
+ * O 6 4.32035 4.51745 -3.54165 *
+ * O 7 -5.29669 -0.34467 -1.92302 *
+ * O 8 4.62672 -2.48426 -0.61107 *
+ * O 9 -2.38265 -5.23826 -0.67780 *
+ * O 10 -5.30452 3.22462 0.42472 *
+ * O 11 -0.16962 5.44880 -2.77475 *
+ * O 12 3.35026 -6.55770 0.05813 *
+ * O 13 3.81954 -3.74575 -4.24757 *
+ * O 14 -1.99236 -3.47317 -3.02495 *
+ * O 15 -3.73323 1.99108 4.47123 *
+ * O 16 -0.67375 1.51431 4.57805 *
+ * O 17 1.54455 -6.18841 2.27474 *
+ * O 18 -0.83641 3.29462 5.25381 *
+ * O 19 -3.60166 -5.81436 -1.05656 *
+ * O 20 -1.70990 5.78965 2.19040 *
+ * O 21 -3.82145 4.67573 -1.07973 *
+ * O 22 0.01482 -2.30038 5.54657 *
+ * O 23 -3.07172 4.96220 2.35731 *
+ * O 24 -5.83212 0.35762 2.55801 *
+ * O 25 0.82221 0.75508 -5.79412 *
+ * O 26 2.33368 -4.59797 -2.97789 *
+ * O 27 -3.72856 -0.25472 4.27355 *
+ * O 28 -3.67270 -4.97253 -2.11903 *
+ * O 29 -1.33815 -4.64784 -0.24306 *
+ * O 30 5.42019 -1.29176 2.80277 *
+ * O 31 1.33973 0.45327 -6.70836 *
+ * O 32 1.59086 -2.46305 3.52330 *
+ * O 33 -2.25804 -5.27501 -1.57819 *
+ * O 34 1.55543 0.16227 4.88150 *
+ * O 35 3.62361 0.96059 4.22483 *
+ * O 36 -1.62466 -4.94045 1.61733 *
+ * O 37 1.95739 -1.48295 4.35259 *
+ * O 38 4.15135 3.19513 2.36449 *
+ * O 39 0.96242 -5.48146 1.61685 *
+ * O 40 -5.39062 -2.80765 2.49665 *
+ * O 41 2.01584 -4.11927 2.72288 *
+ * O 42 6.56847 0.27551 -1.59037 *
+ * O 43 -3.59956 1.66169 -4.66107 *
+ * O 44 -0.91035 6.17084 1.66271 *
+ * O 45 4.30469 2.83578 -1.81856 *
+ * O 46 0.25199 -6.14139 1.23892 *
+ * O 47 -3.06451 -3.17927 3.65382 *
+ * O 48 0.46055 -4.56466 -3.25869 *
+ * O 49 -4.77188 -3.61649 2.70146 *
+ * O 50 -3.21671 2.73470 -3.43396 *
+ * O 51 2.94416 -4.82399 -1.60394 *
+ * O 52 -0.48400 -2.22312 5.49071 *
+ * O 53 2.49029 6.39137 0.23684 *
+ * O 54 2.49079 -4.07819 3.96623 *
+ * O 55 -1.30529 -0.86575 5.40521 *
+ * O 56 -2.12335 1.06899 5.91063 *
+ * O 57 3.39798 3.56651 2.19234 *
+ * O 58 -3.04212 5.14916 0.50537 *
+ * O 59 3.61935 2.99341 2.03785 *
+ * O 60 -2.19370 3.46056 3.03886 *
+ * O 61 -4.75536 1.46410 1.69480 *
+ * O 62 -3.33501 -1.79090 2.60837 *
+ * O 63 5.54051 0.92696 -0.43093 *
+ * O 64 2.12952 4.29505 2.35619 *
+ * O 65 2.69917 -6.84716 0.25504 *
+ * O 66 -2.21245 1.42809 -4.84829 *
+ * O 67 4.22410 -0.93028 -1.04106 *
+ * O 68 5.11430 -0.65172 1.30787 *
+ * O 69 6.18952 -2.55237 -1.31875 *
+ * O 70 1.96350 -1.93347 -4.20151 *
+ * O 71 -2.72866 4.09661 -1.00832 *
+ * O 72 -1.05307 -5.46599 0.54186 *
+ * O 73 0.49301 3.11094 4.99284 *
+ * O 74 1.33445 1.34894 5.93032 *
+ * O 75 -3.06828 -4.42691 -1.74829 *
+ * O 76 1.62938 3.51956 3.82466 *
+ * O 77 -3.76804 -3.04150 3.70362 *
+ * O 78 -1.25662 3.75558 3.88457 *
+ * O 79 5.20578 0.32501 -3.69348 *
+ * O 80 2.29673 -3.81463 4.84395 *
+ * O 81 1.84128 2.74973 2.15594 *
+ * O 82 2.45066 1.09598 3.75890 *
+ * O 83 6.74799 -2.06560 2.49320 *
+ * O 84 -2.06369 4.58320 2.83563 *
+ * O 85 -4.86722 -1.30842 4.63024 *
+ * O 86 5.03533 4.23678 -1.99582 *
+ * O 87 1.10237 0.79669 -6.16580 *
+ * O 88 -6.24087 -0.42481 2.56486 *
+ * O 89 -4.07964 -2.67632 1.79416 *
+ * O 90 6.56433 -0.53961 -0.47819 *
+ * O 91 1.68763 -4.94060 -0.90296 *
+ * O 92 -2.86113 1.72516 -5.94711 *
+ * O 93 -5.06848 -3.83664 0.20993 *
+ * O 94 2.84287 1.03210 -0.52921 *
+ * O 95 4.75403 -1.43735 1.13154 *
+ * O 96 4.00500 -2.22215 4.50604 *
+ * O 97 3.10034 -3.61675 4.44773 *
+ * O 98 4.33243 -2.73342 0.21430 *
+ * O 99 0.38199 6.07279 -3.22266 *
+ * O 100 0.81754 5.45524 -3.70160 *
+ * *
+ ************************************************************************************
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x MD Data: x
+ x x
+ x time : 0.000500 ps x
+ x x
+ x Potential Energy: -46755.732068 eV x
+ x Kinetic Energy: 21.780435 eV x
+ x Total Energy: -46733.951633 eV x
+ x Hamilt Energy: -46732.380357 eV x
+ x x
+ x Temperature: 563.548574 K x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+--------------------------------------------------------------------------------
+ ... finished MD iteration 1
+
+================================================================================
+ Starting MD iteration 2 ...
+================================================================================
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x------------------------------------------------------------x
+ x H 1 0.553078 0.284175 0.420017 x
+ x H 2 0.535007 0.250431 0.325528 x
+ x H 3 0.267177 0.529178 0.466274 x
+ x H 4 0.201345 0.472269 0.529050 x
+ x H 5 0.469611 0.149289 0.497339 x
+ x H 6 0.514978 0.154535 0.585478 x
+ x H 7 0.009537 -0.562101 -0.468208 x
+ x H 8 -0.074858 -0.494995 -0.467761 x
+ x H 9 0.478698 0.292373 -0.049555 x
+ x H 10 0.461894 0.350709 -0.135772 x
+ x H 11 -0.058342 -0.166027 0.171862 x
+ x H 12 0.056653 -0.039935 0.229676 x
+ x H 13 0.169892 -0.222534 0.167206 x
+ x H 14 0.157717 -0.320716 0.197818 x
+ x H 15 -0.383007 -0.017513 -0.261923 x
+ x H 16 -0.334167 0.073008 -0.254392 x
+ x H 17 0.054703 -0.424160 0.150298 x
+ x H 18 0.082866 -0.460394 0.242231 x
+ x H 19 0.059254 0.058918 0.482049 x
+ x H 20 0.061669 0.080921 0.379624 x
+ x H 21 0.100507 0.058272 -0.284631 x
+ x H 22 0.037959 0.091262 -0.210014 x
+ x H 23 0.461440 0.077660 0.138029 x
+ x H 24 0.389644 0.043232 0.190161 x
+ x H 25 -0.585891 -0.297119 0.144984 x
+ x H 26 -0.506796 -0.275477 0.200603 x
+ x H 27 0.531191 -0.110115 -0.111641 x
+ x H 28 0.445790 -0.121311 -0.040597 x
+ x H 29 0.229611 0.327090 0.218651 x
+ x H 30 0.151594 0.340456 0.149888 x
+ x H 31 -0.168728 -0.396396 -0.400814 x
+ x H 32 -0.068612 -0.376248 -0.394098 x
+ x H 33 -0.226173 0.439585 0.177462 x
+ x H 34 -0.154471 0.475228 0.231290 x
+ x H 35 0.181436 -0.174333 -0.182179 x
+ x H 36 0.275125 -0.185525 -0.155289 x
+ x H 37 0.048169 -0.218864 -0.405703 x
+ x H 38 0.060672 -0.199443 -0.493873 x
+ x H 39 0.298521 0.492776 -0.209024 x
+ x H 40 0.202154 0.463297 -0.222456 x
+ x H 41 0.277702 0.646263 -0.242612 x
+ x H 42 0.268030 0.656567 -0.145074 x
+ x H 43 0.033910 -0.516635 -0.578736 x
+ x H 44 0.128762 -0.484191 -0.566514 x
+ x H 45 -0.368980 0.063899 -0.580139 x
+ x H 46 -0.430876 0.008348 -0.529409 x
+ x H 47 0.216927 -0.154339 0.591810 x
+ x H 48 0.253404 -0.175944 0.679782 x
+ x H 49 0.240340 0.195065 -0.203375 x
+ x H 50 0.386509 0.140010 -0.274554 x
+ x H 51 0.105799 -0.260949 0.376236 x
+ x H 52 0.013024 -0.309843 0.378565 x
+ x H 53 -0.076110 0.029526 -0.419128 x
+ x H 54 -0.111088 0.117997 -0.444175 x
+ x H 55 -0.112754 0.394035 -0.142264 x
+ x H 56 -0.085504 0.416598 -0.233867 x
+ x H 57 0.105899 0.345178 0.510546 x
+ x H 58 0.095511 0.345103 0.615192 x
+ x H 59 -0.148009 -0.294201 0.488394 x
+ x H 60 -0.126175 -0.193890 0.491380 x
+ x H 61 -0.297700 -0.228094 -0.484115 x
+ x H 62 -0.385624 -0.266304 -0.499911 x
+ x H 63 -0.073350 -0.389515 -0.163654 x
+ x H 64 -0.059149 -0.287640 -0.114666 x
+ x H 65 -0.090144 0.074522 -0.110827 x
+ x H 66 -0.198038 -0.032236 -0.043410 x
+ x H 67 -0.350959 -0.276083 0.195003 x
+ x H 68 -0.404795 -0.361411 0.225834 x
+ x H 69 0.526175 0.253600 -0.277625 x
+ x H 70 0.542711 0.156030 -0.261152 x
+ x H 71 0.404134 -0.001640 0.543244 x
+ x H 72 0.337492 -0.012041 0.459732 x
+ x H 73 -0.502437 0.491028 0.298753 x
+ x H 74 -0.566003 0.408880 0.293615 x
+ x H 75 0.196430 0.067035 0.149205 x
+ x H 76 0.210560 -0.001642 0.226261 x
+ x H 77 -0.285262 0.269867 -0.474682 x
+ x H 78 -0.389690 0.252229 -0.467699 x
+ x H 79 0.512674 0.466370 0.075961 x
+ x H 80 0.495016 0.428881 -0.017562 x
+ x H 81 -0.187370 -0.303551 -0.190856 x
+ x H 82 -0.283653 -0.320672 -0.141589 x
+ x H 83 0.241409 0.293259 -0.177364 x
+ x H 84 0.160609 0.124729 0.023470 x
+ x H 85 -0.001801 0.353262 0.100989 x
+ x H 86 0.043148 0.440838 0.098314 x
+ x H 87 -0.305424 -0.325735 -0.388865 x
+ x H 88 -0.267932 -0.343263 -0.297117 x
+ x H 89 -0.138423 0.271057 -0.430500 x
+ x H 90 -0.153100 0.230792 -0.530281 x
+ x H 91 -0.098026 0.032756 0.400321 x
+ x H 92 -0.082867 0.016703 0.308404 x
+ x H 93 0.277847 0.668362 0.114537 x
+ x H 94 0.297181 0.584052 0.052487 x
+ x H 95 -0.466925 -0.168313 -0.261375 x
+ x H 96 -0.381204 -0.193588 -0.211904 x
+ x H 97 -0.365942 -0.069022 -0.007063 x
+ x H 98 -0.306489 -0.088724 0.072180 x
+ x H 99 -0.181641 -0.620797 -0.341026 x
+ x H 100 -0.096062 -0.601474 -0.396538 x
+ x H 101 0.233841 -0.267720 0.327043 x
+ x H 102 0.281860 -0.261458 0.415767 x
+ x H 103 0.356346 -0.248446 0.539861 x
+ x H 104 0.393483 -0.337163 0.501428 x
+ x H 105 0.090373 -0.057707 -0.149086 x
+ x H 106 0.137927 -0.079891 -0.070886 x
+ x H 107 0.031453 0.236929 0.004750 x
+ x H 108 -0.058974 0.216307 0.046914 x
+ x H 109 0.219962 0.114579 -0.406671 x
+ x H 110 -0.057115 0.172166 -0.098154 x
+ x H 111 0.002966 0.285157 -0.284666 x
+ x H 112 0.094527 0.275486 -0.246284 x
+ x H 113 -0.437776 -0.376564 -0.619440 x
+ x H 114 -0.359454 -0.436031 -0.626227 x
+ x H 115 -0.408452 -0.073465 0.341216 x
+ x H 116 -0.487279 -0.109945 0.290067 x
+ x H 117 0.301526 0.129029 0.122079 x
+ x H 118 0.232266 0.204959 0.126985 x
+ x H 119 -0.517554 0.010562 -0.341283 x
+ x H 120 -0.607880 -0.044543 -0.335328 x
+ x H 121 -0.263233 -0.683405 -0.071961 x
+ x H 122 -0.233901 -0.581414 -0.063772 x
+ x H 123 0.337835 -0.249897 -0.019817 x
+ x H 124 0.296055 -0.151151 -0.005231 x
+ x H 125 0.022760 0.375746 0.349445 x
+ x H 126 0.008545 0.388785 0.247049 x
+ x H 127 -0.395715 -0.421875 -0.321705 x
+ x H 128 -0.476533 -0.437153 -0.252339 x
+ x H 129 0.323439 0.415262 -0.029113 x
+ x H 130 0.286284 0.403724 0.060712 x
+ x H 131 0.024224 -0.465764 -0.005393 x
+ x H 132 -0.062288 -0.442347 0.039780 x
+ x H 133 -0.097838 0.175450 0.347871 x
+ x H 134 -0.083331 0.285778 0.327501 x
+ x H 135 0.392913 -0.675360 0.433297 x
+ x H 136 0.366021 -0.630925 0.524758 x
+ x H 137 -0.016005 -0.015004 0.175503 x
+ x H 138 0.161207 0.175308 -0.058995 x
+ x H 139 0.338081 0.052993 -0.124414 x
+ x H 140 0.404408 -0.001559 -0.066506 x
+ x H 141 -0.522192 -0.268558 0.427418 x
+ x H 142 -0.452424 -0.235538 0.359223 x
+ x H 143 0.028153 0.444720 -0.140950 x
+ x H 144 0.123724 0.426210 -0.091019 x
+ x H 145 0.287363 0.375628 0.380964 x
+ x H 146 0.212601 0.433204 0.350320 x
+ x H 147 -0.277183 -0.633520 0.306703 x
+ x H 148 -0.221828 -0.713736 0.304043 x
+ x H 149 -0.370957 0.197239 -0.044404 x
+ x H 150 -0.297507 0.160220 -0.101495 x
+ x H 151 -0.114815 -0.060717 -0.095853 x
+ x H 152 0.004724 -0.158099 -0.053918 x
+ x H 153 -0.645764 -0.052619 0.320434 x
+ x H 154 -0.631977 -0.136117 0.268843 x
+ x H 155 0.413562 -0.395633 -0.168289 x
+ x H 156 0.508457 -0.395385 -0.132968 x
+ x H 157 -0.642083 -0.356712 0.298550 x
+ x H 158 -0.637721 -0.455714 0.302075 x
+ x H 159 -0.278850 -0.589801 0.455924 x
+ x H 160 -0.187852 -0.565765 0.432128 x
+ x H 161 0.278577 -0.019366 -0.006119 x
+ x H 162 0.220162 -0.060713 0.085721 x
+ x H 163 -0.238570 -0.164039 0.177959 x
+ x H 164 -0.325464 -0.133332 0.226122 x
+ x H 165 -0.045044 0.002265 -0.284542 x
+ x H 166 -0.062684 -0.087814 -0.306343 x
+ x H 167 0.326801 0.432389 0.665568 x
+ x H 168 0.401826 0.487422 0.630526 x
+ x H 169 -0.514666 0.211572 0.083470 x
+ x H 170 -0.565959 0.156718 0.014203 x
+ x H 171 -0.182472 0.141732 -0.201868 x
+ x H 172 -0.245814 0.201168 -0.247609 x
+ x H 173 0.227022 -0.283167 0.627288 x
+ x H 174 0.214954 -0.383087 0.611459 x
+ x H 175 -0.378977 -0.436087 -0.007237 x
+ x H 176 -0.370076 -0.350421 0.038528 x
+ x H 177 0.187382 -0.025348 0.404685 x
+ x H 178 0.236999 -0.115466 0.391345 x
+ x H 179 0.158546 0.286480 0.372961 x
+ x H 180 0.157834 0.208253 0.431245 x
+ x H 181 -0.396468 0.003696 0.090459 x
+ x H 182 -0.435147 -0.031054 0.183730 x
+ x H 183 -0.314963 0.367721 -0.373325 x
+ x H 184 -0.308053 0.463926 -0.345985 x
+ x H 185 -0.175981 -0.424378 0.128977 x
+ x H 186 -0.208053 -0.393374 0.039139 x
+ x H 187 0.307136 0.115565 -0.509318 x
+ x H 188 0.277542 0.223805 -0.517081 x
+ x H 189 -0.402434 0.145598 0.220170 x
+ x H 190 -0.373382 0.246856 0.228813 x
+ x H 191 0.016146 -0.322574 -0.265273 x
+ x H 192 0.078976 -0.338889 -0.335412 x
+ x H 193 -0.063289 -0.210387 0.015283 x
+ x H 194 -0.109535 -0.251422 0.144721 x
+ x H 195 -0.493127 -0.455343 -0.516805 x
+ x H 196 -0.492856 -0.431042 -0.411915 x
+ x H 197 0.560954 0.413955 -0.244749 x
+ x H 198 0.480722 0.394375 -0.291617 x
+ x H 199 0.170182 0.173344 -0.339315 x
+ x H 200 0.289637 0.101099 -0.292229 x
+ x O 1 0.505204 0.285754 0.376364 x
+ x O 2 0.219146 0.529788 0.511730 x
+ x O 3 0.529459 0.155312 0.525249 x
+ x O 4 -0.052147 -0.549166 -0.489775 x
+ x O 5 0.449572 0.344106 -0.071892 x
+ x O 6 -0.004905 -0.052508 0.221891 x
+ x O 7 0.200424 -0.265694 0.193195 x
+ x O 8 -0.389437 0.045365 -0.254430 x
+ x O 9 0.083412 -0.408566 0.200937 x
+ x O 10 0.095329 0.049138 0.429414 x
+ x O 11 0.068885 0.040219 -0.229700 x
+ x O 12 0.402832 0.097721 0.164798 x
+ x O 13 -0.570725 -0.264632 0.198593 x
+ x O 14 0.503998 -0.089862 -0.055129 x
+ x O 15 0.217776 0.318030 0.157021 x
+ x O 16 -0.113163 -0.397066 -0.430075 x
+ x O 17 -0.197942 0.493812 0.190041 x
+ x O 18 0.232695 -0.200147 -0.202274 x
+ x O 19 0.075312 -0.176330 -0.443001 x
+ x O 20 0.259502 0.440727 -0.230714 x
+ x O 21 0.298809 0.622306 -0.184609 x
+ x O 22 0.081916 -0.487158 -0.608658 x
+ x O 23 -0.381672 0.005633 -0.570322 x
+ x O 24 0.269524 -0.171303 0.618944 x
+ x O 25 0.335545 0.117476 -0.243464 x
+ x O 26 0.043672 -0.255748 0.396295 x
+ x O 27 -0.070787 0.075513 -0.460409 x
+ x O 28 -0.072562 0.435763 -0.176067 x
+ x O 29 0.107346 0.380534 0.559353 x
+ x O 30 -0.171891 -0.234962 0.472874 x
+ x O 31 -0.347399 -0.251846 -0.450616 x
+ x O 32 -0.081940 -0.324453 -0.169221 x
+ x O 33 -0.139707 -0.012444 -0.061124 x
+ x O 34 -0.389403 -0.319379 0.178523 x
+ x O 35 0.509674 0.196447 -0.294407 x
+ x O 36 0.377361 0.029971 0.486917 x
+ x O 37 -0.551053 0.458144 0.265407 x
+ x O 38 0.175642 0.003472 0.175564 x
+ x O 39 -0.344493 0.298844 -0.480643 x
+ x O 40 0.538420 0.468269 0.017513 x
+ x O 41 -0.255441 -0.284560 -0.185054 x
+ x O 42 0.198523 0.244858 -0.180103 x
+ x O 43 0.045121 0.387179 0.129809 x
+ x O 44 -0.283261 -0.374898 -0.351940 x
+ x O 45 -0.177604 0.232214 -0.467615 x
+ x O 46 -0.092184 0.061672 0.347525 x
+ x O 47 0.308091 0.646800 0.058012 x
+ x O 48 -0.425997 -0.151300 -0.213634 x
+ x O 49 -0.307725 -0.055518 0.016756 x
+ x O 50 -0.116410 -0.630962 -0.346662 x
+ x O 51 0.239680 -0.232674 0.381847 x
+ x O 52 0.376868 -0.279137 0.484086 x
+ x O 53 0.099756 -0.107453 -0.112347 x
+ x O 54 -0.029614 0.253087 0.001444 x
+ x O 55 -0.064289 0.131509 -0.142253 x
+ x O 56 0.062170 0.275916 -0.301518 x
+ x O 57 -0.419009 -0.432288 -0.639051 x
+ x O 58 -0.428561 -0.125869 0.311138 x
+ x O 59 0.241722 0.141460 0.110882 x
+ x O 60 -0.550185 -0.039759 -0.361449 x
+ x O 61 -0.213371 -0.637269 -0.079689 x
+ x O 62 0.343157 -0.190466 -0.034235 x
+ x O 63 -0.021890 0.375317 0.306674 x
+ x O 64 -0.448428 -0.459892 -0.311538 x
+ x O 65 0.289445 0.448739 0.012345 x
+ x O 66 0.002246 -0.463920 0.048388 x
+ x O 67 -0.125836 0.237849 0.348012 x
+ x O 68 0.344502 -0.650672 0.465759 x
+ x O 69 0.123379 0.165995 -0.011543 x
+ x O 70 0.356812 0.037565 -0.065855 x
+ x O 71 -0.466246 -0.280192 0.400287 x
+ x O 72 0.089338 0.472635 -0.116353 x
+ x O 73 0.244000 0.384533 0.335116 x
+ x O 74 -0.260649 -0.682472 0.270337 x
+ x O 75 -0.315756 0.209251 -0.060606 x
+ x O 76 -0.043760 -0.210795 -0.046705 x
+ x O 77 -0.613155 -0.076389 0.271510 x
+ x O 78 0.473986 -0.420721 -0.176362 x
+ x O 79 -0.671362 -0.404669 0.322650 x
+ x O 80 -0.247713 -0.556260 0.414297 x
+ x O 81 0.236482 -0.066251 0.020210 x
+ x O 82 -0.300126 -0.157837 0.174839 x
+ x O 83 -0.091748 -0.031529 -0.310061 x
+ x O 84 0.379198 0.430239 0.629774 x
+ x O 85 -0.509349 0.193565 0.020407 x
+ x O 86 -0.245840 0.146871 -0.213395 x
+ x O 87 0.213653 -0.338758 0.658399 x
+ x O 88 -0.337870 -0.390196 -0.000352 x
+ x O 89 0.240884 -0.053134 0.385808 x
+ x O 90 0.118420 0.251945 0.405794 x
+ x O 91 -0.429667 0.019255 0.144753 x
+ x O 92 -0.292422 0.404229 -0.323513 x
+ x O 93 -0.159278 -0.385425 0.080543 x
+ x O 94 0.264021 0.161542 -0.507428 x
+ x O 95 -0.420066 0.204640 0.218882 x
+ x O 96 0.024135 -0.317498 -0.328199 x
+ x O 97 -0.103139 -0.187543 0.129602 x
+ x O 98 -0.523557 -0.423472 -0.467525 x
+ x O 99 0.519288 0.367226 -0.248293 x
+ x O 100 0.190813 0.109059 -0.346146 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+ ************************************** Forces **************************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 -4.12505 0.03681 -4.07103 *
+ * H 2 -2.24262 2.74487 4.06376 *
+ * H 3 -4.24232 -0.62280 4.09797 *
+ * H 4 2.09770 4.83536 -1.94667 *
+ * H 5 5.21926 0.55405 2.70528 *
+ * H 6 1.06701 0.21987 -5.35860 *
+ * H 7 -4.87195 1.39306 -1.27447 *
+ * H 8 2.49556 -4.21203 -1.42664 *
+ * H 9 -2.44937 4.35957 -2.34793 *
+ * H 10 -0.55439 -0.99356 5.50775 *
+ * H 11 -3.90838 -2.11128 -3.57041 *
+ * H 12 -5.50658 -0.96219 -0.94558 *
+ * H 13 2.40905 -4.41159 2.39752 *
+ * H 14 2.86219 4.40921 -0.61701 *
+ * H 15 0.05443 5.88046 0.75616 *
+ * H 16 -4.62666 -3.12747 -0.03028 *
+ * H 17 2.49352 0.86577 4.63248 *
+ * H 18 -0.15663 4.46683 -3.99664 *
+ * H 19 2.86722 -0.64312 -5.04599 *
+ * H 20 2.53984 -2.66487 4.68611 *
+ * H 21 -2.77405 -1.10038 4.80814 *
+ * H 22 2.82058 -4.38834 -1.94258 *
+ * H 23 -4.72693 1.47809 2.22784 *
+ * H 24 1.25827 4.92035 -2.34046 *
+ * H 25 1.56772 2.86186 4.79198 *
+ * H 26 -5.46734 0.74760 -0.52174 *
+ * H 27 -2.97358 1.15810 4.58151 *
+ * H 28 4.84495 1.93830 -1.79320 *
+ * H 29 -1.41987 -0.58428 -5.46110 *
+ * H 30 5.02846 -1.65110 0.79813 *
+ * H 31 5.09067 0.23102 -1.97932 *
+ * H 32 -4.46584 -1.72553 -2.70297 *
+ * H 33 2.82645 4.91394 1.32478 *
+ * H 34 -4.14363 1.47662 -3.88709 *
+ * H 35 4.77943 -2.13225 -1.38530 *
+ * H 36 -3.94816 -1.14995 -3.87776 *
+ * H 37 2.48244 3.72534 -3.38190 *
+ * H 38 1.26066 1.82727 4.40418 *
+ * H 39 -3.70467 -4.04772 -1.68498 *
+ * H 40 5.41121 -1.71213 -0.56638 *
+ * H 41 1.47077 -1.80465 4.88806 *
+ * H 42 2.75733 -3.04108 -3.97548 *
+ * H 43 4.40087 2.69005 -2.18683 *
+ * H 44 -4.31824 -0.32586 -3.25433 *
+ * H 45 -1.54954 -5.39945 1.19762 *
+ * H 46 4.53425 0.21570 -3.82014 *
+ * H 47 4.59576 -1.59662 2.80766 *
+ * H 48 1.10063 0.50252 -5.21164 *
+ * H 49 -3.05148 4.14739 1.78839 *
+ * H 50 -4.73829 -1.94042 2.50174 *
+ * H 51 -5.55677 -0.03000 1.66665 *
+ * H 52 3.34440 4.77696 1.45405 *
+ * H 53 0.05001 4.41037 -3.35580 *
+ * H 54 3.55565 -4.13434 -1.18983 *
+ * H 55 3.17837 3.43666 -2.88580 *
+ * H 56 1.04875 1.53432 5.05344 *
+ * H 57 0.02502 2.53978 4.85973 *
+ * H 58 0.74263 2.22609 -4.73026 *
+ * H 59 -1.70285 5.37918 -1.04299 *
+ * H 60 -3.99654 -4.19017 -1.54459 *
+ * H 61 -4.30499 -2.21348 2.87243 *
+ * H 62 3.37906 1.25081 4.18373 *
+ * H 63 -0.55826 5.90600 0.18192 *
+ * H 64 -1.55825 -2.90558 -3.45275 *
+ * H 65 1.82426 4.51751 -1.95600 *
+ * H 66 5.15204 1.40085 -1.80052 *
+ * H 67 -3.49540 -4.15714 -0.79345 *
+ * H 68 1.95726 4.17495 -3.73590 *
+ * H 69 -1.18107 -5.16492 -1.13408 *
+ * H 70 -2.75102 4.09424 -2.88455 *
+ * H 71 -2.18489 2.01156 -4.05877 *
+ * H 72 3.42306 3.40236 2.66598 *
+ * H 73 -4.11125 -3.26690 -2.31716 *
+ * H 74 1.99440 4.74408 -2.07196 *
+ * H 75 -0.76302 -3.64090 1.84952 *
+ * H 76 -3.07140 0.73741 -4.78179 *
+ * H 77 -4.81432 1.86017 -0.42982 *
+ * H 78 4.16244 3.58852 -1.03205 *
+ * H 79 2.15227 0.02113 -5.52884 *
+ * H 80 3.26153 2.74191 2.82898 *
+ * H 81 -4.76565 0.98921 1.17202 *
+ * H 82 3.18063 2.98340 -3.89683 *
+ * H 83 -3.74133 -4.47862 -0.35893 *
+ * H 84 -3.00245 3.83393 -3.06873 *
+ * H 85 4.22157 3.17354 2.25097 *
+ * H 86 -0.30810 -4.63766 2.46950 *
+ * H 87 1.64720 -3.57079 2.82950 *
+ * H 88 -1.45997 -2.41683 -4.61889 *
+ * H 89 -3.10308 -2.99709 -3.49155 *
+ * H 90 -1.58379 0.58995 5.07553 *
+ * H 91 0.65372 2.57809 -4.99467 *
+ * H 92 -0.73192 3.99891 3.79296 *
+ * H 93 2.20201 -2.19303 -4.66742 *
+ * H 94 0.73327 5.66191 0.97939 *
+ * H 95 4.05264 1.15688 4.29973 *
+ * H 96 -4.38093 3.68155 -0.56505 *
+ * H 97 5.12344 0.88563 2.36266 *
+ * H 98 -0.39298 2.62091 -4.79920 *
+ * H 99 5.13029 -0.36496 -0.85722 *
+ * H 100 -2.20857 -2.22298 4.06360 *
+ * H 101 0.86597 2.94372 4.90186 *
+ * H 102 -3.57716 2.20691 -3.27202 *
+ * H 103 1.88099 -2.97595 -4.63468 *
+ * H 104 -1.42722 5.17674 -1.04770 *
+ * H 105 0.84551 -4.28965 3.29987 *
+ * H 106 -3.33463 -2.41418 -3.64697 *
+ * H 107 -5.38741 0.91375 0.01454 *
+ * H 108 3.06532 3.16652 -4.06453 *
+ * H 109 -2.42449 0.00383 4.63838 *
+ * H 110 -0.77810 -3.94087 -3.56721 *
+ * H 111 5.64300 -0.77514 -1.25799 *
+ * H 112 -2.98935 0.10634 -4.72540 *
+ * H 113 1.89400 -4.27824 -1.54323 *
+ * H 114 -5.69662 0.71409 -1.03120 *
+ * H 115 -2.16576 -4.35911 -2.41961 *
+ * H 116 5.05695 -1.02108 2.10454 *
+ * H 117 -4.96920 1.31739 -0.72844 *
+ * H 118 0.97580 -5.00645 -1.02974 *
+ * H 119 -3.57566 -4.44111 -1.34119 *
+ * H 120 5.48717 1.11891 -1.98198 *
+ * H 121 3.74666 4.01495 -0.49383 *
+ * H 122 1.31546 -5.57684 -1.38189 *
+ * H 123 -0.12562 5.65832 -0.72768 *
+ * H 124 3.20089 -3.16109 -1.77121 *
+ * H 125 -3.80415 0.02920 -4.36874 *
+ * H 126 -2.08927 -1.20189 4.90025 *
+ * H 127 -4.39620 -2.99314 1.17717 *
+ * H 128 1.78724 -1.15986 -3.83502 *
+ * H 129 -3.03600 2.92342 3.98199 *
+ * H 130 0.31221 3.84478 -4.30996 *
+ * H 131 -2.20287 0.21024 4.66503 *
+ * H 132 4.99060 -1.58342 0.66913 *
+ * H 133 -1.86265 5.17897 -0.28814 *
+ * H 134 -2.75739 -4.14207 1.58692 *
+ * H 135 -3.86782 2.29922 3.40157 *
+ * H 136 -1.37824 -1.59540 -5.10576 *
+ * H 137 1.25185 -3.49355 4.32823 *
+ * H 138 -3.40282 -0.87419 4.45116 *
+ * H 139 2.26228 -1.79714 5.02613 *
+ * H 140 -4.20321 3.48670 -0.70944 *
+ * H 141 4.70781 -0.63351 -2.58447 *
+ * H 142 -1.76056 -3.58808 3.87626 *
+ * H 143 4.26656 1.55714 1.84970 *
+ * H 144 -3.63153 3.97305 -2.45812 *
+ * H 145 -3.84783 1.18205 -3.40518 *
+ * H 146 3.19573 -4.50810 -1.05353 *
+ * H 147 1.85776 -4.63957 -2.89004 *
+ * H 148 -3.33241 2.99049 -2.68759 *
+ * H 149 5.11939 0.72297 -1.76000 *
+ * H 150 -1.89935 4.25578 3.38203 *
+ * H 151 -2.73009 4.14195 3.30210 *
+ * H 152 -3.56379 -4.01521 0.74729 *
+ * H 153 2.69077 -2.58032 -4.36671 *
+ * H 154 1.48659 5.59712 0.49162 *
+ * H 155 4.96055 -1.77606 -0.63042 *
+ * H 156 -3.59784 -2.20265 -3.98209 *
+ * H 157 -2.36172 -4.78119 1.99973 *
+ * H 158 -2.56781 4.70633 1.51702 *
+ * H 159 3.16386 2.96008 -3.73905 *
+ * H 160 -5.64488 0.67064 -1.41040 *
+ * H 161 -3.01232 -3.25668 2.56397 *
+ * H 162 1.70467 0.52116 -5.02397 *
+ * H 163 -5.68692 0.90086 0.38752 *
+ * H 164 2.90804 -2.22349 -4.35871 *
+ * H 165 -3.94236 -3.07781 -2.18055 *
+ * H 166 -2.58015 5.27847 -0.34409 *
+ * H 167 4.65182 0.26576 -2.94620 *
+ * H 168 -2.42370 -5.18132 -0.00024 *
+ * H 169 0.29669 -1.71336 -5.55083 *
+ * H 170 4.80449 3.22118 0.72495 *
+ * H 171 -5.37655 0.59494 -0.98759 *
+ * H 172 0.17973 -4.96110 3.24080 *
+ * H 173 -0.99923 -4.72946 2.37562 *
+ * H 174 0.06061 4.15973 3.87229 *
+ * H 175 3.48100 4.19408 0.97003 *
+ * H 176 2.77445 -3.89270 -3.40845 *
+ * H 177 4.49606 -2.95621 -1.52299 *
+ * H 178 -0.27485 5.45773 -0.34800 *
+ * H 179 -3.31272 -3.22001 3.07172 *
+ * H 180 -3.25499 3.91864 -2.38225 *
+ * H 181 -2.67730 0.65696 4.91818 *
+ * H 182 0.84584 4.22336 -4.09381 *
+ * H 183 1.74244 3.23218 4.01994 *
+ * H 184 1.31925 -5.37763 1.84099 *
+ * H 185 1.07055 2.86168 -4.26159 *
+ * H 186 4.10252 0.51157 4.02925 *
+ * H 187 -2.66666 4.36829 -0.11288 *
+ * H 188 -0.05802 -5.82901 0.86050 *
+ * H 189 -0.86722 5.79531 -0.03499 *
+ * H 190 -3.52186 -4.48447 -0.81800 *
+ * H 191 0.79471 0.41673 -5.63749 *
+ * H 192 -4.84171 1.97211 0.98126 *
+ * H 193 1.93124 0.34860 -5.14325 *
+ * H 194 0.82629 5.66304 -1.12612 *
+ * H 195 -2.20706 2.69476 4.76700 *
+ * H 196 -2.01399 0.19630 -4.73274 *
+ * H 197 -3.82333 -4.18653 -0.54152 *
+ * H 198 3.37461 -2.29526 3.80361 *
+ * H 199 1.83369 -5.43554 -0.72184 *
+ * H 200 3.49660 1.56916 3.43808 *
+ * O 1 6.52776 -2.84935 -0.36130 *
+ * O 2 1.65102 -4.25330 -2.15415 *
+ * O 3 -6.11502 -0.52028 2.88609 *
+ * O 4 2.53335 2.74162 3.19617 *
+ * O 5 3.16832 -2.96444 -2.69597 *
+ * O 6 4.27192 4.44882 -3.51771 *
+ * O 7 -5.18510 -0.54009 -1.73639 *
+ * O 8 4.56987 -2.52937 -0.65917 *
+ * O 9 -2.26140 -5.15459 -0.59211 *
+ * O 10 -5.50084 3.24962 0.41815 *
+ * O 11 -0.11539 5.46753 -2.78176 *
+ * O 12 3.46961 -6.50038 0.05498 *
+ * O 13 3.89261 -3.70476 -4.30306 *
+ * O 14 -1.93184 -3.38599 -2.93331 *
+ * O 15 -3.79955 1.94125 4.51151 *
+ * O 16 -0.78188 1.48341 4.50747 *
+ * O 17 1.52759 -6.23624 2.38140 *
+ * O 18 -0.74426 3.28985 5.22855 *
+ * O 19 -3.66328 -5.76039 -0.99139 *
+ * O 20 -1.70423 5.80992 2.24029 *
+ * O 21 -3.93383 4.68001 -1.25406 *
+ * O 22 -0.02343 -2.31243 5.53487 *
+ * O 23 -3.05371 5.01125 2.46760 *
+ * O 24 -5.86587 0.40922 2.61726 *
+ * O 25 0.78897 0.69384 -5.76980 *
+ * O 26 2.37668 -4.55658 -2.95767 *
+ * O 27 -3.67697 -0.22281 4.30138 *
+ * O 28 -3.72238 -4.96570 -2.04463 *
+ * O 29 -1.19513 -4.49889 -0.09796 *
+ * O 30 5.34327 -1.29966 2.76369 *
+ * O 31 1.35808 0.51773 -6.80432 *
+ * O 32 1.67717 -2.51626 3.57675 *
+ * O 33 -2.19093 -5.27113 -1.55244 *
+ * O 34 1.42199 -0.04015 4.75460 *
+ * O 35 3.54217 0.95626 4.07195 *
+ * O 36 -1.52545 -5.09336 1.69680 *
+ * O 37 2.17480 -1.31196 4.37877 *
+ * O 38 4.11867 3.26489 2.29458 *
+ * O 39 0.96364 -5.54263 1.69077 *
+ * O 40 -5.49009 -2.83700 2.42847 *
+ * O 41 2.05734 -4.25302 2.68139 *
+ * O 42 6.71280 0.26127 -1.57334 *
+ * O 43 -3.61772 1.67760 -4.55934 *
+ * O 44 -0.89639 6.28322 1.65334 *
+ * O 45 4.32957 2.77443 -1.82122 *
+ * O 46 0.31077 -6.12516 1.24684 *
+ * O 47 -2.99617 -3.11601 3.61833 *
+ * O 48 0.37976 -4.61623 -3.36374 *
+ * O 49 -4.78590 -3.60165 2.80023 *
+ * O 50 -3.15258 2.72211 -3.35975 *
+ * O 51 2.94307 -4.95640 -1.70075 *
+ * O 52 -0.42638 -2.18141 5.47419 *
+ * O 53 2.52883 6.58045 0.20106 *
+ * O 54 2.53326 -4.11197 4.05740 *
+ * O 55 -1.37354 -0.93212 5.44648 *
+ * O 56 -2.12814 1.11138 5.83665 *
+ * O 57 3.39364 3.72298 2.31140 *
+ * O 58 -2.99201 5.22463 0.50731 *
+ * O 59 3.66233 3.13190 2.08136 *
+ * O 60 -2.21544 3.46846 3.02661 *
+ * O 61 -4.87922 1.46368 1.70281 *
+ * O 62 -3.30938 -1.65882 2.58730 *
+ * O 63 5.67975 0.88808 -0.62530 *
+ * O 64 2.18255 4.25270 2.52710 *
+ * O 65 2.72770 -6.90171 0.29447 *
+ * O 66 -2.42334 1.46284 -4.68149 *
+ * O 67 4.40764 -0.96109 -1.08146 *
+ * O 68 5.15562 -0.66955 1.45720 *
+ * O 69 6.11225 -2.59044 -1.24814 *
+ * O 70 1.86972 -1.86388 -4.04052 *
+ * O 71 -2.79880 4.11386 -1.03542 *
+ * O 72 -1.11267 -5.61819 0.47029 *
+ * O 73 0.54742 3.03442 4.94159 *
+ * O 74 1.39375 1.40746 5.75187 *
+ * O 75 -2.99210 -4.53049 -1.79513 *
+ * O 76 1.63260 3.41991 3.83400 *
+ * O 77 -3.83815 -3.07423 3.74456 *
+ * O 78 -1.33883 3.76217 3.95730 *
+ * O 79 5.16013 0.21467 -3.64469 *
+ * O 80 2.36531 -3.81188 4.86651 *
+ * O 81 1.87352 2.77330 2.14724 *
+ * O 82 2.44948 1.15263 3.71689 *
+ * O 83 6.76280 -2.04596 2.44567 *
+ * O 84 -2.06443 4.69946 2.88578 *
+ * O 85 -4.94422 -1.42857 4.68404 *
+ * O 86 5.07692 4.26707 -2.02994 *
+ * O 87 1.09044 0.78818 -6.20263 *
+ * O 88 -6.20555 -0.38383 2.57214 *
+ * O 89 -4.13334 -2.63846 1.83721 *
+ * O 90 6.71035 -0.57025 -0.53596 *
+ * O 91 1.71615 -4.82787 -0.85462 *
+ * O 92 -2.82811 1.72512 -5.86189 *
+ * O 93 -4.97334 -3.89645 0.21533 *
+ * O 94 2.75803 1.03120 -0.48450 *
+ * O 95 4.59484 -1.27479 1.03587 *
+ * O 96 3.97544 -2.23112 4.58688 *
+ * O 97 3.12206 -3.66822 4.50186 *
+ * O 98 4.33077 -2.72676 0.21571 *
+ * O 99 0.38149 6.17920 -3.33329 *
+ * O 100 0.96732 5.53139 -3.76243 *
+ * *
+ ************************************************************************************
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x MD Data: x
+ x x
+ x time : 0.001000 ps x
+ x x
+ x Potential Energy: -46777.780377 eV x
+ x Kinetic Energy: 37.190681 eV x
+ x Total Energy: -46740.589696 eV x
+ x Hamilt Energy: -46732.256299 eV x
+ x x
+ x Temperature: 962.274424 K x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
diff --git a/tests/tests_data/valid_castep_castep/md_stress.castep b/tests/tests_data/valid_castep_castep/md_stress.castep
new file mode 100644
index 0000000000000000000000000000000000000000..1be94751e78dff4e0f75ff2a37918e3bb866b552
--- /dev/null
+++ b/tests/tests_data/valid_castep_castep/md_stress.castep
@@ -0,0 +1,1117 @@
+ +-------------------------------------------------+
+ | |
+ | CCC AA SSS TTTTT EEEEE PPPP |
+ | C A A S T E P P |
+ | C AAAA SS T EEE PPPP |
+ | C A A S T E P |
+ | CCC A A SSS T EEEEE P |
+ | |
+ +-------------------------------------------------+
+ | |
+ | Welcome to Academic Release CASTEP version 16.11|
+ | Ab Initio Total Energy Program |
+ | |
+ | Authors: |
+ | M. Segall, M. Probert, C. Pickard, P. Hasnip, |
+ | S. Clark, K. Refson, J. R. Yates, M. Payne |
+ | |
+ | Contributors: |
+ | P. Lindan, P. Haynes, J. White, V. Milman, |
+ | N. Govind, M. Gibson, P. Tulip, V. Cocula, |
+ | B. Montanari, D. Quigley, M. Glover, |
+ | L. Bernasconi, A. Perlov, M. Plummer, |
+ | E. McNellis, J. Meyer, J. Gale, D. Jochym |
+ | J. Aarons, B. Walker, R. Gillen, D. Jones |
+ | T. Green, I. J. Bush, C. J. Armstrong, |
+ | E. J. Higgins, E. L. Brown, M. S. McFly |
+ | |
+ | Copyright (c) 2000 - 2015 |
+ | |
+ | Distributed under the terms of an |
+ | Agreement between the United Kingdom |
+ | Car-Parrinello (UKCP) Consortium, |
+ | Daresbury Laboratory and Accelrys, Inc. |
+ | |
+ | Please cite |
+ | |
+ | "First principles methods using CASTEP" |
+ | |
+ | Zeitschrift fuer Kristallographie |
+ | 220(5-6) pp. 567-570 (2005) |
+ | |
+ | S. J. Clark, M. D. Segall, C. J. Pickard, |
+ | P. J. Hasnip, M. J. Probert, K. Refson, |
+ | M. C. Payne |
+ | |
+ | in all publications arising from |
+ | your use of CASTEP |
+ | |
+ +-------------------------------------------------+
+
+
+ Compiled for linux_x86_64_gfortran4.8 on Mon, 08 Aug 2016 16:27:14 +0100
+ from code version 203e84763863+ Castep161_branch Fri, 04 Mar 2016 19:21:07 +0000
+ Compiler: GNU Fortran 4.8.5; Optimisation: fast
+ MATHLIBS: openblas (LAPACK version 3.6.0)
+ FFT Lib : fftw3 version fftw-3.3.5-sse2
+ Fundamental constants values: CODATA 2010
+
+ Run started: Wed, 30 Aug 2017 21:36:25 +0100
+
+ Atomic calculation performed for H: 1s1
+
+ Converged in 41 iterations to an ae energy of -12.488 eV
+
+ ============================================================
+ | Pseudopotential Report - Date of generation 30-08-2017 |
+ ------------------------------------------------------------
+ | Element: H Ionic charge: 1.00 Level of theory: PBE |
+ | Atomic Solver: Koelling-Harmon |
+ | |
+ | Reference Electronic Structure |
+ | Orbital Occupation Energy |
+ | 1s 1.000 -0.239 |
+ | |
+ | Pseudopotential Definition |
+ | Beta l e Rc scheme norm |
+ | loc 0 -0.239 0.702 qc 1 |
+ | |
+ | No charge augmentation |
+ | No partial core correction |
+ ------------------------------------------------------------
+ | "0|0.7|2|6|8|10L(qc=10)" |
+ ------------------------------------------------------------
+ | Author: Chris J. Pickard, Cambridge University |
+ ============================================================
+
+ Atomic calculation performed for I:
+ 1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p5
+
+ Converged in 73 iterations to an ae energy of -193646.794 eV
+
+ ============================================================
+ | Pseudopotential Report - Date of generation 30-08-2017 |
+ ------------------------------------------------------------
+ | Element: I Ionic charge: 7.00 Level of theory: PBE |
+ | Atomic Solver: Koelling-Harmon |
+ | |
+ | Reference Electronic Structure |
+ | Orbital Occupation Energy |
+ | 5s 2.000 -0.640 |
+ | 5p 5.000 -0.260 |
+ | |
+ | Pseudopotential Definition |
+ | Beta l e Rc scheme norm |
+ | 1 0 -0.640 2.006 qc 0 |
+ | 2 0 0.250 2.006 qc 0 |
+ | 3 1 -0.260 2.006 qc 0 |
+ | 4 1 0.250 2.006 qc 0 |
+ | loc 2 0.000 2.006 pn 0 |
+ | |
+ | Augmentation charge Rinner = 1.402 |
+ | Partial core correction Rc = 1.402 |
+ ------------------------------------------------------------
+ | "2|2.0|5|6|7|50:51" |
+ ------------------------------------------------------------
+ | Author: Chris J. Pickard, Cambridge University |
+ ============================================================
+
+ Pseudo atomic calculation performed for H 1s1
+
+ Converged in 12 iterations to a total energy of -12.1458 eV
+
+
+ Pseudo atomic calculation performed for I 5s2 5p5
+
+ Converged in 13 iterations to a total energy of -794.2443 eV
+
+ Calculation parallelised over 12 processes.
+ Data is distributed by G-vector(3-way) and k-point(4-way)
+ Each process may use up to 8 threads.
+
+ ************************************ Title ************************************
+
+
+ ***************************** General Parameters ******************************
+
+ output verbosity : normal (1)
+ write checkpoint data to : fm3c.check
+ type of calculation : molecular dynamics
+ stress calculation : on
+ density difference calculation : off
+ electron localisation func (ELF) calculation : off
+ Hirshfeld analysis : off
+ unlimited duration calculation
+ timing information : on
+ memory usage estimate : on
+ write final potential to formatted file : off
+ write final density to formatted file : off
+ write BibTeX reference list : on
+ write OTFG pseudopotential files : on
+ checkpoint writing : both castep_bin and check files
+
+ output length unit : A
+ output mass unit : amu
+ output time unit : ps
+ output charge unit : e
+ output spin unit : hbar/2
+ output energy unit : eV
+ output force unit : eV/A
+ output velocity unit : A/ps
+ output pressure unit : GPa
+ output inv_length unit : 1/A
+ output frequency unit : cm-1
+ output force constant unit : eV/A**2
+ output volume unit : A**3
+ output IR intensity unit : (D/A)**2/amu
+ output dipole unit : D
+ output efield unit : eV/A/e
+ output entropy unit : J/mol/K
+
+ wavefunctions paging : none
+ random number generator seed : randomised (213625194)
+ data distribution : optimal for this architecture
+ optimization strategy : balance speed and memory
+
+ *********************** Exchange-Correlation Parameters ***********************
+
+ using functional : Perdew Burke Ernzerhof
+ relativistic treatment : Koelling-Harmon
+ DFT+D: Semi-empirical dispersion correction : off
+
+ ************************* Pseudopotential Parameters **************************
+
+ pseudopotential representation : reciprocal space
+ <beta|phi> representation : reciprocal space
+ spin-orbit coupling : off
+
+ **************************** Basis Set Parameters *****************************
+
+ basis set accuracy : FINE
+ plane wave basis set cut-off : 217.6911 eV
+ size of standard grid : 2.0000
+ size of fine gmax : 15.1178 1/A
+ finite basis set correction : none
+
+ **************************** Electronic Parameters ****************************
+
+ number of electrons : 68.00
+ net charge of system : 0.000
+ treating system as non-spin-polarized
+ number of bands : 34
+
+ ********************* Electronic Minimization Parameters **********************
+
+ Method: Treating system as non-metallic,
+ and number of SD steps : 1
+ and number of CG steps : 4
+
+ total energy / atom convergence tol. : 0.1000E-04 eV
+ max force / atom convergence tol. : ignored
+ convergence tolerance window : 3 cycles
+ max. number of SCF cycles : 100
+ periodic dipole correction : NONE
+
+ *********************** Population Analysis Parameters ************************
+
+ Population analysis with cutoff : 3.000 A
+
+ ************************ Molecular Dynamics Parameters ************************
+
+ ensemble : NPT
+ variable cell method : fixed basis quality
+ pressure : see below
+ temperature : 300.0 K
+ using : Andersen-Hoover barostat
+ with characteristic cell time : 0.5000E-01 ps
+ using : Nose-Hoover chain thermostat
+ with : 5 thermostats
+ with characteristic ionic time : 0.5000E-02 ps
+ path integral MD : OFF
+ time step : 0.5000E-03 ps
+ number of MD steps : 3000
+ ab initio properties sampled every : 0 MD steps
+ enhanced equilibration method : BERENDSEN
+ ion equilibration time : 0.5000E-02 ps
+ cell equilibration time : 0.1000 ps
+ total equilibration time : 0.2000 ps
+ using best-fit first order extrapolation for wavefunctions
+ backup results every : 5 steps
+
+ MD SCF energy / atom convergence tol. : 0.1000E-04 eV
+ MD SCF convergence tolerance window : 3 cycles
+
+ *******************************************************************************
+
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 4.9343000 4.9343000 0.0000000 0.6366846 0.6366846 -0.6366846
+ 4.9343000 0.0000000 4.9343000 0.6366846 -0.6366846 0.6366846
+ 0.0000000 4.9343000 4.9343000 -0.6366846 0.6366846 0.6366846
+
+ Lattice parameters(A) Cell Angles
+ a = 6.978154 alpha = 60.000000
+ b = 6.978154 beta = 60.000000
+ c = 6.978154 gamma = 60.000000
+
+ Current cell volume = 240.273928 A**3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+ Total number of ions in cell = 56
+ Total number of species in cell = 2
+ Max number of any one species = 54
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x----------------------------------------------------------x
+ x H 1 0.250000 0.250000 0.400000 x
+ x H 2 0.750000 0.750000 0.550000 x
+ x H 3 0.000000 0.000000 0.050000 x
+ x H 4 0.000000 0.000000 0.950000 x
+ x H 5 0.500000 0.500000 0.550000 x
+ x H 6 0.500000 0.500000 0.450000 x
+ x H 7 0.299870 0.938610 0.011390 x
+ x H 8 0.299870 0.938610 0.111390 x
+ x H 9 0.438610 0.200130 0.849870 x
+ x H 10 0.438610 0.200130 0.749870 x
+ x H 11 0.438610 0.561390 0.250130 x
+ x H 12 0.438610 0.561390 0.150130 x
+ x H 13 0.561390 0.438610 0.749870 x
+ x H 14 0.561390 0.438610 0.849870 x
+ x H 15 0.200130 0.799870 0.488610 x
+ x H 16 0.200130 0.799870 0.388610 x
+ x H 17 0.200130 0.438610 0.611390 x
+ x H 18 0.200130 0.438610 0.511390 x
+ x H 19 0.438610 0.799870 0.611390 x
+ x H 20 0.438610 0.799870 0.511390 x
+ x H 21 0.799870 0.438610 0.250130 x
+ x H 22 0.799870 0.438610 0.150130 x
+ x H 23 0.799870 0.561390 0.488610 x
+ x H 24 0.799870 0.561390 0.388610 x
+ x H 25 0.561390 0.200130 0.488610 x
+ x H 26 0.561390 0.200130 0.388610 x
+ x H 27 0.561390 0.799870 0.250130 x
+ x H 28 0.561390 0.799870 0.150130 x
+ x H 29 0.061390 0.299870 0.988610 x
+ x H 30 0.061390 0.299870 0.888610 x
+ x H 31 0.700130 0.061390 0.988610 x
+ x H 32 0.700130 0.061390 0.888610 x
+ x H 33 0.938610 0.299870 0.750130 x
+ x H 34 0.938610 0.299870 0.650130 x
+ x H 35 0.799870 0.200130 0.611390 x
+ x H 36 0.799870 0.200130 0.511390 x
+ x H 37 0.938610 0.700130 0.111390 x
+ x H 38 0.938610 0.700130 0.011390 x
+ x H 39 0.200130 0.561390 0.849870 x
+ x H 40 0.200130 0.561390 0.749870 x
+ x H 41 0.700130 0.299870 0.111390 x
+ x H 42 0.700130 0.299870 0.011390 x
+ x H 43 0.061390 0.938610 0.750130 x
+ x H 44 0.061390 0.938610 0.650130 x
+ x H 45 0.061390 0.700130 0.349870 x
+ x H 46 0.061390 0.700130 0.249870 x
+ x H 47 0.700130 0.938610 0.349870 x
+ x H 48 0.700130 0.938610 0.249870 x
+ x H 49 0.938610 0.061390 0.349870 x
+ x H 50 0.938610 0.061390 0.249870 x
+ x H 51 0.299870 0.061390 0.750130 x
+ x H 52 0.299870 0.061390 0.650130 x
+ x H 53 0.299870 0.700130 0.988610 x
+ x H 54 0.299870 0.700130 0.888610 x
+ x I 1 0.250000 0.250000 0.250000 x
+ x I 2 0.750000 0.750000 0.750000 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+ No user defined ionic velocities
+
+ -------------------------------
+ Details of Species
+ -------------------------------
+
+ Mass of species in AMU
+ H 1.0079400
+ I 126.9044700
+
+ Electric Quadrupole Moment (Barn)
+ H 0.0028600 Isotope 2
+ I -0.6960000 Isotope127
+
+ Files used for pseudopotentials:
+ H 0|0.7|2|6|8|10L(qc=10)
+ I 2|2.0|5|6|7|50:51
+
+ -------------------------------
+ k-Points For BZ Sampling
+ -------------------------------
+ MP grid size for SCF calculation is 2 2 2
+ with an offset of 0.000 0.000 0.000
+ Number of kpoints used = 4
+
+ -------------------------------
+ Symmetry and Constraints
+ -------------------------------
+
+ Maximum deviation from symmetry = 0.219127E-14 ANG
+
+ Number of symmetry operations = 2
+ Number of ionic constraints = 3
+ Point group of crystal = 4: C2, 2, 2
+ Space group of crystal = 5: C2, C 2y
+
+ Set iprint > 1 for details on symmetry rotations/translations
+
+ Centre of mass is constrained
+ Set iprint > 1 for details of linear ionic constraints
+
+ Number of cell constraints= 0
+ Cell constraints are: 1 2 3 4 5 6
+
+ External pressure/stress (GPa)
+ 30.00000 0.00000 0.00000
+ 30.00000 0.00000
+ 30.00000
+
++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
+| Memory Disk |
+| Baseline code, static data and system overhead 406.0 MB 0.0 MB |
+| BLAS internal memory storage 0.0 MB 0.0 MB |
+| Model and support data 12.9 MB 4.4 MB |
+| Electronic energy minimisation requirements 3.3 MB 0.0 MB |
+| Force calculation requirements 2.1 MB 0.0 MB |
+| Stress calculation requirements 2.5 MB 0.0 MB |
+| ----------------------------- |
+| Approx. total storage required per process 422.3 MB 4.4 MB |
+| |
+| Requirements will fluctuate during execution and may exceed these estimates |
++-----------------------------------------------------------------------------+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Energy gain Timer <-- SCF
+ per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial 1.07980093E+003 37.71 <-- SCF
+ 1 -2.26070028E+003 5.96518074E+001 47.14 <-- SCF
+ 2 -2.38265972E+003 2.17784713E+000 56.48 <-- SCF
+ 3 -2.38569292E+003 5.41643318E-002 66.28 <-- SCF
+ 4 -2.38569573E+003 5.00588520E-005 75.86 <-- SCF
+ 5 -2.38569573E+003 8.79158759E-008 84.53 <-- SCF
+ 6 -2.38569573E+003 1.99259461E-010 94.52 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy = -2385.695732265 eV
+(energy not corrected for finite basis set)
+
+
+Writing analysis data to fm3c.castep_bin
+
+Writing model to fm3c.check
+
+ WARNING - cannot do variable cell dynamics with symmetry:
+ => must turn symmetry OFF
+ => would be best to do this in the cell file but will proceed for now
+
+ Starting MD
+
+ *********************************** Forces ***********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 0.00053 36.64562 36.64565 *
+ * H 2 0.00039 -5.70694 -5.70695 *
+ * H 3 0.02289 1.63376 1.59231 *
+ * H 4 -0.01300 -1.64224 -1.60363 *
+ * H 5 -0.02240 1.59229 1.63376 *
+ * H 6 0.01349 -1.60363 -1.64223 *
+ * H 7 -0.06967 -1.72525 -1.74190 *
+ * H 8 -0.03988 1.70777 1.84828 *
+ * H 9 0.03481 1.67301 1.78474 *
+ * H 10 0.06967 -1.72082 -1.63102 *
+ * H 11 -0.01005 1.74735 1.85661 *
+ * H 12 0.00979 -1.63534 -1.79646 *
+ * H 13 -0.01439 -1.74869 -1.86369 *
+ * H 14 0.02200 1.63340 1.79346 *
+ * H 15 -0.01861 1.82454 1.60685 *
+ * H 16 0.01970 -1.71591 -1.87265 *
+ * H 17 0.05932 1.76913 1.69298 *
+ * H 18 0.15120 -1.60854 -1.54197 *
+ * H 19 -0.11219 1.77640 1.76962 *
+ * H 20 -0.08139 -1.82844 -1.77421 *
+ * H 21 -0.07684 1.75607 1.74469 *
+ * H 22 -0.02365 -1.87072 -1.72993 *
+ * H 23 -0.26062 1.73566 1.46777 *
+ * H 24 -0.05702 -1.91955 -1.84643 *
+ * H 25 0.04700 1.79721 1.74107 *
+ * H 26 0.10905 -1.78888 -1.74845 *
+ * H 27 -0.07470 1.73112 1.64132 *
+ * H 28 -0.02954 -1.71937 -1.82784 *
+ * H 29 -0.03433 1.78479 1.67303 *
+ * H 30 -0.06920 -1.63102 -1.72081 *
+ * H 31 0.07736 1.74470 1.75603 *
+ * H 32 0.02422 -1.72996 -1.87076 *
+ * H 33 -0.04647 1.74106 1.79718 *
+ * H 34 -0.10846 -1.74843 -1.78896 *
+ * H 35 -0.00801 1.71232 1.86381 *
+ * H 36 0.01288 -1.82291 -1.61025 *
+ * H 37 0.07522 1.64132 1.73112 *
+ * H 38 0.03006 -1.82790 -1.71938 *
+ * H 39 0.04027 1.84824 1.70775 *
+ * H 40 0.07013 -1.74197 -1.72522 *
+ * H 41 0.00874 1.86389 1.71233 *
+ * H 42 -0.01240 -1.61021 -1.82294 *
+ * H 43 0.01052 1.85656 1.74733 *
+ * H 44 -0.00937 -1.79653 -1.63536 *
+ * H 45 0.11264 1.76959 1.77644 *
+ * H 46 0.08185 -1.77421 -1.82840 *
+ * H 47 0.26113 1.46778 1.73567 *
+ * H 48 0.05749 -1.84640 -1.91956 *
+ * H 49 -0.02149 1.79351 1.63342 *
+ * H 50 0.01487 -1.86365 -1.74866 *
+ * H 51 -0.05878 1.69293 1.76917 *
+ * H 52 -0.15070 -1.54198 -1.60853 *
+ * H 53 0.01908 1.60681 1.82459 *
+ * H 54 -0.01948 -1.87271 -1.71588 *
+ * I 1 0.02017 -37.09945 -37.10854 *
+ * I 2 -0.03384 6.59483 6.60363 *
+ * *
+ ******************************************************************************
+
+ ***************** Stress Tensor *****************
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -8.190247 0.104215 0.053618 *
+ * y 0.104215 -51.411618 -42.949996 *
+ * z 0.053618 -42.949996 -51.425028 *
+ * *
+ * Pressure: 37.0090 *
+ * *
+ *************************************************
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x MD Data: x
+ x x
+ x time : 0.000000 ps x
+ x x
+ x Potential Energy: -2385.695732 eV x
+ x Kinetic Energy: 2.132790 eV x
+ x Total Energy: -2383.562943 eV x
+ x Enthalpy: -2338.572784 eV x
+ x Hamilt Energy: -2338.508963 eV x
+ x x
+ x Temperature: 300.000000 K x
+ x T/=0 Pressure: 37.957078 GPa x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+================================================================================
+ Starting MD iteration 1 ...
+================================================================================
+
++---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
+| Memory Disk |
+| Model and support data 23.9 MB 4.4 MB |
+| Molecular Dynamics requirements 4.4 MB 0.0 MB |
+| ----------------------------- |
+| Approx. total storage required per process 28.4 MB 4.4 MB |
+| |
+| Requirements will fluctuate during execution and may exceed these estimates |
++-----------------------------------------------------------------------------+
+
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 4.9343696 4.9343696 0.0000000 0.6366756 0.6366756 -0.6366756
+ 4.9343696 0.0000000 4.9343696 0.6366756 -0.6366756 0.6366756
+ 0.0000000 4.9343696 4.9343696 -0.6366756 0.6366756 0.6366756
+
+ Lattice parameters(A) Cell Angles
+ a = 6.978252 alpha = 60.000000
+ b = 6.978252 beta = 60.000000
+ c = 6.978252 gamma = 60.000000
+
+ Current cell volume = 240.284101 A**3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x------------------------------------------------------------x
+ x H 1 0.250830 0.250199 0.409998 x
+ x H 2 -0.250340 -0.249775 -0.451194 x
+ x H 3 -0.001401 0.000670 0.052358 x
+ x H 4 0.001287 -0.000473 -0.050099 x
+ x H 5 -0.498283 -0.498913 -0.450421 x
+ x H 6 0.499215 -0.499920 0.450483 x
+ x H 7 0.298651 -0.061307 0.011845 x
+ x H 8 0.297123 -0.060818 0.113464 x
+ x H 9 0.438843 0.201222 -0.149285 x
+ x H 10 0.435944 0.202171 -0.251893 x
+ x H 11 0.438277 -0.439110 0.252133 x
+ x H 12 0.438569 -0.440097 0.151147 x
+ x H 13 -0.438590 0.435990 -0.248454 x
+ x H 14 -0.437834 0.441411 -0.153397 x
+ x H 15 0.202086 -0.198908 0.487392 x
+ x H 16 0.198246 -0.198204 0.388229 x
+ x H 17 0.201157 0.437596 -0.388339 x
+ x H 18 0.198755 0.440120 -0.489649 x
+ x H 19 0.441088 -0.202872 -0.388704 x
+ x H 20 0.439104 -0.202222 -0.488677 x
+ x H 21 -0.201821 0.437957 0.250958 x
+ x H 22 -0.200503 0.440284 0.151032 x
+ x H 23 -0.200816 -0.440267 0.491403 x
+ x H 24 -0.199782 -0.438478 0.388938 x
+ x H 25 -0.437700 0.198781 0.488853 x
+ x H 26 -0.438358 0.201014 0.386457 x
+ x H 27 -0.438109 -0.199903 0.252159 x
+ x H 28 -0.437402 -0.199465 0.147324 x
+ x H 29 0.060324 0.300736 -0.010828 x
+ x H 30 0.059883 0.297646 -0.108374 x
+ x H 31 -0.297725 0.060375 -0.010796 x
+ x H 32 -0.299567 0.059989 -0.108998 x
+ x H 33 -0.064007 0.302640 -0.249953 x
+ x H 34 -0.060633 0.298752 -0.351789 x
+ x H 35 -0.200872 0.201228 -0.389431 x
+ x H 36 -0.197146 0.199462 -0.489165 x
+ x H 37 -0.060646 -0.299852 0.112230 x
+ x H 38 -0.061158 -0.297853 0.011147 x
+ x H 39 0.200676 -0.438776 -0.149100 x
+ x H 40 0.200532 -0.439718 -0.252510 x
+ x H 41 -0.298640 0.300163 0.109216 x
+ x H 42 -0.301427 0.297600 0.012364 x
+ x H 43 0.058829 -0.059351 -0.249387 x
+ x H 44 0.060936 -0.061764 -0.348828 x
+ x H 45 0.060077 -0.297810 0.350931 x
+ x H 46 0.060832 -0.299471 0.251213 x
+ x H 47 -0.300063 -0.060482 0.349107 x
+ x H 48 -0.300515 -0.061078 0.248179 x
+ x H 49 -0.061897 0.061143 0.350313 x
+ x H 50 -0.060970 0.062013 0.247528 x
+ x H 51 0.299495 0.060886 -0.249212 x
+ x H 52 0.302392 0.060546 -0.353123 x
+ x H 53 0.298750 -0.300929 -0.011543 x
+ x H 54 0.301032 -0.299999 -0.112496 x
+ x I 1 0.250070 0.250120 0.249892 x
+ x I 2 -0.250044 -0.250142 -0.249978 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Energy gain Timer <-- SCF
+ per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.38867848E+003 105.87 <-- SCF
+ 1 -2.38931831E+003 1.14254861E-002 114.83 <-- SCF
+ 2 -2.38931838E+003 1.24997688E-006 123.83 <-- SCF
+ 3 -2.38931838E+003 1.04206566E-009 134.40 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy = -2389.318377731 eV
+(energy not corrected for finite basis set)
+
+
+ *********************************** Forces ***********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 0.13931 26.43988 26.33318 *
+ * H 2 0.01891 -5.42969 -5.39134 *
+ * H 3 -0.00587 1.20872 1.19926 *
+ * H 4 0.03364 -1.23730 -1.26012 *
+ * H 5 0.01135 1.38783 1.40223 *
+ * H 6 -0.03954 -1.40578 -1.43070 *
+ * H 7 -0.03191 -1.45606 -1.52508 *
+ * H 8 -0.03862 1.46307 1.59597 *
+ * H 9 0.03634 0.93137 0.96880 *
+ * H 10 0.05509 -0.93122 -0.83914 *
+ * H 11 0.00934 1.41135 1.55324 *
+ * H 12 0.01074 -1.34542 -1.50333 *
+ * H 13 -0.16562 -2.12684 -2.35140 *
+ * H 14 0.15908 2.03603 2.29253 *
+ * H 15 0.02124 1.69387 1.40034 *
+ * H 16 -0.03186 -1.56016 -1.66048 *
+ * H 17 0.03722 1.53841 1.38987 *
+ * H 18 0.17705 -1.35889 -1.18621 *
+ * H 19 -0.09363 1.64127 1.63871 *
+ * H 20 -0.08883 -1.71872 -1.58295 *
+ * H 21 -0.15906 2.24098 2.20350 *
+ * H 22 0.07097 -2.34926 -2.19243 *
+ * H 23 -0.30133 1.48602 1.20316 *
+ * H 24 0.01358 -1.68797 -1.60547 *
+ * H 25 0.02160 1.46240 1.36083 *
+ * H 26 0.14816 -1.43112 -1.35280 *
+ * H 27 -0.10471 0.79558 0.71289 *
+ * H 28 -0.03269 -0.81761 -0.91229 *
+ * H 29 0.04348 1.91404 1.86782 *
+ * H 30 -0.11678 -1.78487 -1.92191 *
+ * H 31 0.12287 1.89814 1.90216 *
+ * H 32 -0.00819 -1.95693 -2.03444 *
+ * H 33 -0.04378 1.22698 1.36198 *
+ * H 34 -0.11419 -1.18079 -1.33590 *
+ * H 35 -0.08787 1.95305 2.22819 *
+ * H 36 0.03726 -2.07402 -1.96934 *
+ * H 37 0.02565 1.59018 1.61691 *
+ * H 38 0.05205 -1.76770 -1.63953 *
+ * H 39 0.03762 0.97874 0.87130 *
+ * H 40 0.07011 -0.88942 -0.85022 *
+ * H 41 0.11587 1.95943 1.82274 *
+ * H 42 -0.11255 -1.71176 -1.89669 *
+ * H 43 0.01930 1.92280 1.87492 *
+ * H 44 -0.00826 -1.83962 -1.79856 *
+ * H 45 0.11725 1.70921 1.73930 *
+ * H 46 0.06977 -1.71325 -1.83562 *
+ * H 47 0.26205 1.16625 1.42222 *
+ * H 48 0.03174 -1.49274 -1.58702 *
+ * H 49 -0.05553 1.36732 1.21676 *
+ * H 50 0.04350 -1.42156 -1.28665 *
+ * H 51 -0.10442 1.10190 1.22211 *
+ * H 52 -0.14993 -0.89489 -1.03823 *
+ * H 53 -0.03919 1.77702 2.01126 *
+ * H 54 0.05978 -2.02405 -1.87755 *
+ * I 1 -0.13740 -27.00720 -26.87717 *
+ * I 2 -0.00016 6.31296 6.33036 *
+ * *
+ ******************************************************************************
+
+ ***************** Stress Tensor *****************
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -8.692145 -0.031823 -0.081672 *
+ * y -0.031823 -45.715394 -36.847376 *
+ * z -0.081672 -36.847376 -45.836180 *
+ * *
+ * Pressure: 33.4146 *
+ * *
+ *************************************************
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x MD Data: x
+ x x
+ x time : 0.000500 ps x
+ x x
+ x Potential Energy: -2389.318378 eV x
+ x Kinetic Energy: 5.139352 eV x
+ x Total Energy: -2384.179025 eV x
+ x Enthalpy: -2339.185679 eV x
+ x Hamilt Energy: -2339.185661 eV x
+ x x
+ x Temperature: 722.905626 K x
+ x T/=0 Pressure: 35.699133 GPa x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+--------------------------------------------------------------------------------
+ ... finished MD iteration 1
+
+================================================================================
+ Starting MD iteration 2 ...
+================================================================================
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 4.9344733 4.9344733 0.0000000 0.6366622 0.6366622 -0.6366622
+ 4.9344733 0.0000000 4.9344733 0.6366622 -0.6366622 0.6366622
+ 0.0000000 4.9344733 4.9344733 -0.6366622 0.6366622 0.6366622
+
+ Lattice parameters(A) Cell Angles
+ a = 6.978399 alpha = 60.000000
+ b = 6.978399 beta = 60.000000
+ c = 6.978399 gamma = 60.000000
+
+ Current cell volume = 240.299242 A**3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x------------------------------------------------------------x
+ x H 1 0.251698 0.250400 0.432420 x
+ x H 2 -0.250676 -0.249540 -0.454965 x
+ x H 3 -0.002768 0.001321 0.055239 x
+ x H 4 0.002556 -0.000932 -0.050805 x
+ x H 5 -0.496605 -0.497842 -0.450160 x
+ x H 6 0.498441 -0.499854 0.450279 x
+ x H 7 0.297469 -0.061250 0.011579 x
+ x H 8 0.294398 -0.060236 0.116233 x
+ x H 9 0.439068 0.202305 -0.148010 x
+ x H 10 0.433330 0.204198 -0.254050 x
+ x H 11 0.437916 -0.439558 0.254798 x
+ x H 12 0.438567 -0.441581 0.151450 x
+ x H 13 -0.438554 0.433335 -0.247855 x
+ x H 14 -0.437098 0.444241 -0.155582 x
+ x H 15 0.204069 -0.197778 0.486939 x
+ x H 16 0.196422 -0.196354 0.387087 x
+ x H 17 0.202203 0.436576 -0.387375 x
+ x H 18 0.197412 0.441675 -0.491314 x
+ x H 19 0.443480 -0.205570 -0.387981 x
+ x H 20 0.439529 -0.204250 -0.489511 x
+ x H 21 -0.203498 0.437270 0.252872 x
+ x H 22 -0.200887 0.441969 0.150801 x
+ x H 23 -0.201489 -0.442021 0.494844 x
+ x H 24 -0.199457 -0.438322 0.388460 x
+ x H 25 -0.436778 0.197445 0.489760 x
+ x H 26 -0.438093 0.201930 0.383647 x
+ x H 27 -0.437621 -0.199725 0.254526 x
+ x H 28 -0.436206 -0.198846 0.144176 x
+ x H 29 0.059305 0.301577 -0.009380 x
+ x H 30 0.058416 0.295412 -0.106293 x
+ x H 31 -0.295600 0.059414 -0.009332 x
+ x H 32 -0.299252 0.058600 -0.107622 x
+ x H 33 -0.066604 0.305363 -0.249399 x
+ x H 34 -0.059884 0.297594 -0.354238 x
+ x H 35 -0.201681 0.202344 -0.389203 x
+ x H 36 -0.194248 0.198843 -0.490685 x
+ x H 37 -0.059919 -0.299819 0.113815 x
+ x H 38 -0.060949 -0.295839 0.010078 x
+ x H 39 0.201243 -0.438952 -0.147657 x
+ x H 40 0.200931 -0.440770 -0.255267 x
+ x H 41 -0.297377 0.300441 0.107976 x
+ x H 42 -0.302927 0.295310 0.012472 x
+ x H 43 0.056345 -0.057367 -0.248004 x
+ x H 44 0.060481 -0.062120 -0.348681 x
+ x H 45 0.058815 -0.295763 0.352765 x
+ x H 46 0.060333 -0.299092 0.251651 x
+ x H 47 -0.300247 -0.059472 0.348919 x
+ x H 48 -0.301112 -0.060789 0.245777 x
+ x H 49 -0.062368 0.060852 0.351378 x
+ x H 50 -0.060582 0.062664 0.244579 x
+ x H 51 0.299074 0.060398 -0.247983 x
+ x H 52 0.304850 0.059652 -0.356725 x
+ x H 53 0.297589 -0.301913 -0.010771 x
+ x H 54 0.302144 -0.300074 -0.114528 x
+ x I 1 0.250136 0.250235 0.249683 x
+ x I 2 -0.250085 -0.250279 -0.249930 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Energy gain Timer <-- SCF
+ per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.39391770E+003 145.22 <-- SCF
+ 1 -2.39432935E+003 7.35098975E-003 154.88 <-- SCF
+ 2 -2.39432941E+003 1.13185753E-006 163.78 <-- SCF
+ 3 -2.39432941E+003 8.35638493E-010 173.65 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy = -2394.329414811 eV
+(energy not corrected for finite basis set)
+
+
+ *********************************** Forces ***********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 0.11797 11.67412 11.59928 *
+ * H 2 0.02950 -4.54983 -4.48180 *
+ * H 3 -0.00833 0.62634 0.60215 *
+ * H 4 0.05032 -0.67265 -0.71007 *
+ * H 5 0.01907 0.90678 0.91104 *
+ * H 6 -0.06436 -0.92879 -0.95668 *
+ * H 7 -0.01467 -0.92970 -1.03487 *
+ * H 8 -0.01519 0.95917 1.06556 *
+ * H 9 0.01402 0.18571 0.20871 *
+ * H 10 0.06198 -0.12929 -0.09580 *
+ * H 11 0.03181 0.83840 1.00344 *
+ * H 12 0.00839 -0.81931 -0.96253 *
+ * H 13 -0.30037 -1.90439 -2.22702 *
+ * H 14 0.27950 1.84002 2.18187 *
+ * H 15 0.02884 1.22070 0.90134 *
+ * H 16 -0.06181 -1.06386 -1.15600 *
+ * H 17 0.02180 1.08350 0.91110 *
+ * H 18 0.22303 -0.88431 -0.60555 *
+ * H 19 -0.08230 1.16679 1.19634 *
+ * H 20 -0.08570 -1.27850 -1.07439 *
+ * H 21 -0.22626 2.15469 2.09150 *
+ * H 22 0.15240 -2.26194 -2.08641 *
+ * H 23 -0.31188 0.97183 0.67316 *
+ * H 24 0.04976 -1.18971 -1.09906 *
+ * H 25 0.02463 0.90582 0.78169 *
+ * H 26 0.16451 -0.83355 -0.76227 *
+ * H 27 -0.10731 -0.04247 -0.11911 *
+ * H 28 -0.06204 -0.01390 -0.09039 *
+ * H 29 0.11066 1.61353 1.61248 *
+ * H 30 -0.15045 -1.49643 -1.66252 *
+ * H 31 0.16514 1.59266 1.60315 *
+ * H 32 -0.03558 -1.72055 -1.74798 *
+ * H 33 -0.04161 0.59099 0.71414 *
+ * H 34 -0.12153 -0.50094 -0.66692 *
+ * H 35 -0.14778 1.69560 2.07028 *
+ * H 36 0.05479 -1.82567 -1.80473 *
+ * H 37 -0.00140 1.17985 1.16516 *
+ * H 38 0.05154 -1.35418 -1.22459 *
+ * H 39 0.02054 0.18165 0.09010 *
+ * H 40 0.08035 -0.10312 -0.03054 *
+ * H 41 0.19637 1.61437 1.49142 *
+ * H 42 -0.17101 -1.37191 -1.52885 *
+ * H 43 0.03007 1.58036 1.55764 *
+ * H 44 -0.00388 -1.47664 -1.51909 *
+ * H 45 0.12254 1.29671 1.33028 *
+ * H 46 0.05422 -1.28559 -1.46591 *
+ * H 47 0.26783 0.63798 0.89451 *
+ * H 48 0.00417 -0.92202 -1.03445 *
+ * H 49 -0.06239 0.76700 0.62142 *
+ * H 50 0.04196 -0.80001 -0.64204 *
+ * H 51 -0.10309 0.48883 0.60799 *
+ * H 52 -0.22204 -0.16674 -0.40192 *
+ * H 53 -0.07834 1.50042 1.74272 *
+ * H 54 0.10540 -1.72968 -1.58381 *
+ * I 1 -0.10870 -12.46225 -12.33342 *
+ * I 2 0.00489 5.44411 5.48021 *
+ * *
+ ******************************************************************************
+
+ ***************** Stress Tensor *****************
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -9.946609 -0.083250 -0.134237 *
+ * y -0.083250 -34.706566 -24.692802 *
+ * z -0.134237 -24.692802 -34.989554 *
+ * *
+ * Pressure: 26.5476 *
+ * *
+ *************************************************
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x MD Data: x
+ x x
+ x time : 0.001000 ps x
+ x x
+ x Potential Energy: -2394.329415 eV x
+ x Kinetic Energy: 9.246396 eV x
+ x Total Energy: -2385.083019 eV x
+ x Enthalpy: -2340.087972 eV x
+ x Hamilt Energy: -2340.087972 eV x
+ x x
+ x Temperature: 1300.605846 K x
+ x T/=0 Pressure: 30.657552 GPa x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+--------------------------------------------------------------------------------
+ ... finished MD iteration 2
+
+================================================================================
+ Starting MD iteration 3 ...
+================================================================================
+
+ -------------------------------
+ Unit Cell
+ -------------------------------
+ Real Lattice(A) Reciprocal Lattice(1/A)
+ 4.9344898 4.9344898 0.0000000 0.6366601 0.6366601 -0.6366601
+ 4.9344898 0.0000000 4.9344898 0.6366601 -0.6366601 0.6366601
+ 0.0000000 4.9344898 4.9344898 -0.6366601 0.6366601 0.6366601
+
+ Lattice parameters(A) Cell Angles
+ a = 6.978422 alpha = 60.000000
+ b = 6.978422 beta = 60.000000
+ c = 6.978422 gamma = 60.000000
+
+ Current cell volume = 240.301655 A**3
+
+ -------------------------------
+ Cell Contents
+ -------------------------------
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x Element Atom Fractional coordinates of atoms x
+ x Number u v w x
+ x------------------------------------------------------------x
+ x H 1 0.252583 0.250607 0.459558 x
+ x H 2 -0.251011 -0.249294 -0.460777 x
+ x H 3 -0.004079 0.001939 0.058309 x
+ x H 4 0.003799 -0.001370 -0.051828 x
+ x H 5 -0.494996 -0.496814 -0.449484 x
+ x H 6 0.497696 -0.499822 0.449652 x
+ x H 7 0.296358 -0.061224 0.010855 x
+ x H 8 0.291753 -0.059656 0.119389 x
+ x H 9 0.439289 0.203358 -0.146695 x
+ x H 10 0.430829 0.206174 -0.256199 x
+ x H 11 0.437545 -0.439949 0.257800 x
+ x H 12 0.438608 -0.443049 0.151315 x
+ x H 13 -0.438521 0.430639 -0.248202 x
+ x H 14 -0.436411 0.447120 -0.156787 x
+ x H 15 0.206064 -0.196765 0.487014 x
+ x H 16 0.194677 -0.194615 0.385477 x
+ x H 17 0.203259 0.435566 -0.385981 x
+ x H 18 0.196110 0.443299 -0.493336 x
+ x H 19 0.445763 -0.208181 -0.386705 x
+ x H 20 0.439876 -0.206177 -0.490867 x
+ x H 21 -0.205155 0.436546 0.255792 x
+ x H 22 -0.201265 0.443676 0.149501 x
+ x H 23 -0.202142 -0.443862 0.498633 x
+ x H 24 -0.199157 -0.438146 0.387445 x
+ x H 25 -0.435863 0.196138 0.491041 x
+ x H 26 -0.437822 0.202871 0.380527 x
+ x H 27 -0.437167 -0.199601 0.256794 x
+ x H 28 -0.435058 -0.198286 0.141139 x
+ x H 29 0.058352 0.302419 -0.007238 x
+ x H 30 0.057010 0.293192 -0.105016 x
+ x H 31 -0.293524 0.058532 -0.007196 x
+ x H 32 -0.298957 0.057250 -0.107124 x
+ x H 33 -0.069143 0.308007 -0.248546 x
+ x H 34 -0.059154 0.296416 -0.356851 x
+ x H 35 -0.202589 0.203475 -0.388049 x
+ x H 36 -0.191455 0.198268 -0.493040 x
+ x H 37 -0.059217 -0.299797 0.115905 x
+ x H 38 -0.060768 -0.293862 0.008418 x
+ x H 39 0.201818 -0.439145 -0.146211 x
+ x H 40 0.201320 -0.441753 -0.257974 x
+ x H 41 -0.296091 0.300731 0.107483 x
+ x H 42 -0.304379 0.293033 0.011922 x
+ x H 43 0.053969 -0.055458 -0.245931 x
+ x H 44 0.060053 -0.062476 -0.349265 x
+ x H 45 0.057624 -0.293760 0.355138 x
+ x H 46 0.059911 -0.298763 0.251403 x
+ x H 47 -0.300426 -0.058374 0.349048 x
+ x H 48 -0.301663 -0.060537 0.243001 x
+ x H 49 -0.062803 0.060523 0.352757 x
+ x H 50 -0.060238 0.063339 0.241390 x
+ x H 51 0.298620 0.059934 -0.246517 x
+ x H 52 0.307223 0.058683 -0.360279 x
+ x H 53 0.296400 -0.302826 -0.009230 x
+ x H 54 0.303208 -0.300090 -0.117306 x
+ x I 1 0.250203 0.250350 0.249438 x
+ x I 2 -0.250129 -0.250414 -0.249868 x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+------------------------------------------------------------------------ <-- SCF
+SCF loop Energy Energy gain Timer <-- SCF
+ per atom (sec) <-- SCF
+------------------------------------------------------------------------ <-- SCF
+Initial -2.39647944E+003 184.58 <-- SCF
+ 1 -2.39702349E+003 9.71530636E-003 193.91 <-- SCF
+ 2 -2.39702360E+003 1.88711330E-006 202.49 <-- SCF
+ 3 -2.39702360E+003 3.15855524E-009 211.60 <-- SCF
+------------------------------------------------------------------------ <-- SCF
+
+Final energy = -2397.023600256 eV
+(energy not corrected for finite basis set)
+
+
+ *********************************** Forces ***********************************
+ * *
+ * Cartesian components (eV/A) *
+ * -------------------------------------------------------------------------- *
+ * x y z *
+ * *
+ * H 1 0.05314 3.23292 3.22939 *
+ * H 2 0.03812 -3.39237 -3.30747 *
+ * H 3 0.00432 0.07775 -0.00071 *
+ * H 4 0.04514 -0.14053 -0.15274 *
+ * H 5 -0.01352 0.34452 0.35774 *
+ * H 6 -0.04477 -0.37029 -0.41872 *
+ * H 7 -0.01154 -0.34916 -0.46811 *
+ * H 8 0.02827 0.39710 0.46111 *
+ * H 9 -0.03417 -0.38790 -0.33113 *
+ * H 10 0.08384 0.50092 0.44054 *
+ * H 11 0.05113 0.23395 0.40821 *
+ * H 12 0.00554 -0.26227 -0.37439 *
+ * H 13 -0.31644 -1.24147 -1.57488 *
+ * H 14 0.28372 1.20546 1.54549 *
+ * H 15 -0.00174 0.61358 0.33099 *
+ * H 16 -0.04937 -0.43539 -0.57798 *
+ * H 17 0.00419 0.62654 0.47592 *
+ * H 18 0.28023 -0.43103 -0.07041 *
+ * H 19 -0.08931 0.55634 0.64960 *
+ * H 20 -0.06088 -0.70428 -0.45677 *
+ * H 21 -0.22795 1.56473 1.49107 *
+ * H 22 0.16697 -1.67181 -1.49270 *
+ * H 23 -0.29232 0.39505 0.08832 *
+ * H 24 0.05427 -0.62419 -0.53466 *
+ * H 25 0.04703 0.33668 0.21513 *
+ * H 26 0.15575 -0.22417 -0.18833 *
+ * H 27 -0.09950 -0.64959 -0.71960 *
+ * H 28 -0.09816 0.56021 0.50153 *
+ * H 29 0.13201 1.05586 1.04699 *
+ * H 30 -0.13186 -0.93920 -1.09001 *
+ * H 31 0.17421 0.97851 1.01750 *
+ * H 32 -0.03151 -1.17138 -1.17402 *
+ * H 33 -0.04577 0.04658 0.08674 *
+ * H 34 -0.11629 0.08059 -0.02151 *
+ * H 35 -0.17621 1.10245 1.48787 *
+ * H 36 0.04147 -1.23939 -1.21579 *
+ * H 37 -0.00767 0.59568 0.57033 *
+ * H 38 0.03113 -0.76816 -0.66865 *
+ * H 39 -0.01087 -0.39834 -0.48897 *
+ * H 40 0.10068 0.46774 0.58199 *
+ * H 41 0.19646 1.01094 0.90088 *
+ * H 42 -0.14922 -0.77401 -0.90243 *
+ * H 43 0.03286 1.01454 0.94961 *
+ * H 44 0.01064 -0.89139 -0.95112 *
+ * H 45 0.11798 0.72289 0.72873 *
+ * H 46 0.04739 -0.68638 -0.90425 *
+ * H 47 0.26579 0.09086 0.34958 *
+ * H 48 -0.01634 -0.33402 -0.46321 *
+ * H 49 -0.04860 0.19307 0.05139 *
+ * H 50 0.01953 -0.20341 -0.02226 *
+ * H 51 -0.07287 0.05272 0.14775 *
+ * H 52 -0.32908 0.38550 0.05710 *
+ * H 53 -0.06863 0.93963 1.16792 *
+ * H 54 0.09874 -1.15217 -0.98554 *
+ * I 1 -0.03610 -4.24207 -4.15019 *
+ * I 2 0.01016 4.30105 4.36715 *
+ * *
+ ******************************************************************************
+
+ ***************** Stress Tensor *****************
+ * *
+ * Cartesian components (GPa) *
+ * --------------------------------------------- *
+ * x y z *
+ * *
+ * x -11.425199 -0.052406 -0.079303 *
+ * y -0.052406 -24.423770 -12.965184 *
+ * z -0.079303 -12.965184 -24.741571 *
+ * *
+ * Pressure: 20.1968 *
+ * *
+ *************************************************
+
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+ x MD Data: x
+ x x
+ x time : 0.001500 ps x
+ x x
+ x Potential Energy: -2397.023600 eV x
+ x Kinetic Energy: 11.068798 eV x
+ x Total Energy: -2385.954802 eV x
+ x Enthalpy: -2340.960550 eV x
+ x Hamilt Energy: -2340.960537 eV x
+ x x
+ x Temperature: 1556.946417 K x
+ x T/=0 Pressure: 25.116820 GPa x
+ xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
+
+
+--------------------------------------------------------------------------------
+ ... finished MD iteration 3
+
diff --git a/tests/tests_data/valid_castep_geom/60.geom b/tests/tests_data/valid_castep_geom/60.geom
new file mode 100755
index 0000000000000000000000000000000000000000..8a984d5da9a302014d8ad11dfe1a506aab99e22a
--- /dev/null
+++ b/tests/tests_data/valid_castep_geom/60.geom
@@ -0,0 +1,352 @@
+ BEGIN header
+
+ END header
+
+ 0 F F F F <-- c
+ -9.8996404913333208E+001 -9.8024715468238810E+001 <-- E
+ 5.8762121797982960E+000 -3.9189409494817072E-071 -1.2055309663754895E-035 <-- h
+ -1.3185339543408920E-070 5.8762121797982960E+000 7.0279638305983283E-037 <-- h
+ -2.5853251713941683E-035 -5.9043552519961562E-036 1.3798724770241984E+001 <-- h
+ 1.6938257487663440E-004 0.0000000000000000E+000 2.1175823681357508E-022 <-- S
+ 0.0000000000000000E+000 1.6938257487663440E-004 4.2351647362715017E-022 <-- S
+ 2.1175823681357508E-022 4.2351647362715017E-022 1.6946373100672641E-004 <-- S
+ H 1 -1.5403661683423879E-008 -1.5449390366607073E-008 4.4341074176368274E+000 <-- R
+ H 2 2.9381060744954861E+000 2.9381060744497574E+000 1.1333469802757818E+001 <-- R
+ H 3 -1.5403661683423879E-008 -1.5449390366607073E-008 9.3646174249479781E+000 <-- R
+ H 4 2.9381060744954861E+000 2.9381060744497574E+000 2.4652550398269870E+000 <-- R
+ H 5 -1.5403661683423879E-008 2.9381060744497574E+000 3.4496812287319076E+000 <-- R
+ H 6 2.9381060744954861E+000 -1.5449390366607073E-008 1.0349043613852899E+001 <-- R
+ H 7 -1.5403661683423879E-008 2.9381060744497574E+000 1.0349043613852899E+001 <-- R
+ H 8 2.9381060744954861E+000 -1.5449390366607073E-008 3.4496812287319076E+000 <-- R
+ Ra 1 -1.5403661683423879E-008 -1.5449390366607073E-008 3.6171411364996756E-008 <-- R
+ Ra 2 2.9381060744954861E+000 2.9381060744497574E+000 6.8993624212924036E+000 <-- R
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diff --git a/tests/tests_data/valid_castep_geom/65.geom b/tests/tests_data/valid_castep_geom/65.geom
new file mode 100755
index 0000000000000000000000000000000000000000..0e63646a03f0637b13a421fe7676c9fe76600576
--- /dev/null
+++ b/tests/tests_data/valid_castep_geom/65.geom
@@ -0,0 +1,323 @@
+ BEGIN header
+
+ END header
+
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diff --git a/tests/tests_data/valid_castep_geom/70.geom b/tests/tests_data/valid_castep_geom/70.geom
new file mode 100755
index 0000000000000000000000000000000000000000..2802833d8151d60ec41ea3da1a56437fd19af6e5
--- /dev/null
+++ b/tests/tests_data/valid_castep_geom/70.geom
@@ -0,0 +1,352 @@
+ BEGIN header
+
+ END header
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diff --git a/tests/tests_data/valid_castep_geom/75.geom b/tests/tests_data/valid_castep_geom/75.geom
new file mode 100755
index 0000000000000000000000000000000000000000..7ca547aa51b29a8ca879d96012cef7cf4822200e
--- /dev/null
+++ b/tests/tests_data/valid_castep_geom/75.geom
@@ -0,0 +1,323 @@
+ BEGIN header
+
+ END header
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diff --git a/tests/tests_data/valid_castep_geom/80.geom b/tests/tests_data/valid_castep_geom/80.geom
new file mode 100755
index 0000000000000000000000000000000000000000..f5eeddd107ad0ec3a767350e6a5ab52a0e4b2032
--- /dev/null
+++ b/tests/tests_data/valid_castep_geom/80.geom
@@ -0,0 +1,265 @@
+ BEGIN header
+
+ END header
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diff --git a/tests/tests_data/valid_castep_geom/85.geom b/tests/tests_data/valid_castep_geom/85.geom
new file mode 100755
index 0000000000000000000000000000000000000000..e33cfe0583b6fbd2dd886deec9338f1a75ec5c29
--- /dev/null
+++ b/tests/tests_data/valid_castep_geom/85.geom
@@ -0,0 +1,265 @@
+ BEGIN header
+
+ END header
+
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diff --git a/tests/tests_data/valid_castep_geom/90.geom b/tests/tests_data/valid_castep_geom/90.geom
new file mode 100755
index 0000000000000000000000000000000000000000..3e1f669929b0e9509477e80a93fba950d5add556
--- /dev/null
+++ b/tests/tests_data/valid_castep_geom/90.geom
@@ -0,0 +1,265 @@
+ BEGIN header
+
+ END header
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diff --git a/tests/tests_data/valid_castep_geom/95.geom b/tests/tests_data/valid_castep_geom/95.geom
new file mode 100755
index 0000000000000000000000000000000000000000..4ffe82a36284c7b4824aa18fd053e12f358fe259
--- /dev/null
+++ b/tests/tests_data/valid_castep_geom/95.geom
@@ -0,0 +1,236 @@
+ BEGIN header
+
+ END header
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diff --git a/tests/tests_data/valid_castep_md/test1.md b/tests/tests_data/valid_castep_md/test1.md
new file mode 100644
index 0000000000000000000000000000000000000000..38e715c266c7db008b0572a195f16a98d2d25359
--- /dev/null
+++ b/tests/tests_data/valid_castep_md/test1.md
@@ -0,0 +1,79 @@
+ BEGIN header
+
+ END header
+
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+ 2.0043929124486039E-003 <-- T
+ 8.7348209776674999E-005 <-- P
+ 1.0324059500983507E+001 0.0000000000000000E+000 0.0000000000000000E+000 <-- h
+ 0.0000000000000000E+000 1.0324059500983507E+001 0.0000000000000000E+000 <-- h
+ 0.0000000000000000E+000 0.0000000000000000E+000 1.0324059500983507E+001 <-- h
+ 1.1795963543494103E-004 0.0000000000000000E+000 0.0000000000000000E+000 <-- hv
+ 0.0000000000000000E+000 1.1795963543494103E-004 0.0000000000000000E+000 <-- hv
+ 0.0000000000000000E+000 0.0000000000000000E+000 1.1795963543494103E-004 <-- hv
+ 1.0458765776711853E-004 3.9720621748951958E-005 8.1930160177035762E-005 <-- S
+ 3.9720621748951958E-005 -1.6019777020622887E-004 1.5037016694847971E-004 <-- S
+ 8.1930160177035762E-005 1.5037016694847971E-004 -2.0643451689091470E-004 <-- S
+ Si 1 1.2744294941511641E-002 3.1475895044957244E-003 1.0483557256432526E-002 <-- R
+ Si 2 7.2231355375472414E-003 5.1742211831890303E+000 5.3399352052581461E+000 <-- R
+ Si 3 5.1837220163970112E+000 9.1653662268827915E-003 5.2701736763925622E+000 <-- R
+ Si 4 5.1716207784861759E+000 5.1887125276353441E+000 5.4018817715452746E-003 <-- R
+ Si 5 7.8656278905030277E+000 2.5922910465500344E+000 7.7536336562302450E+000 <-- R
+ Si 6 2.4969462041692831E+000 2.5991531829393630E+000 2.5951445151261545E+000 <-- R
+ Si 7 2.6024923178572479E+000 7.8709712781653494E+000 7.7562524072486578E+000 <-- R
+ Si 8 7.7511457020375323E+000 7.6507943289515987E+000 2.6099972908325002E+000 <-- R
+ Si 1 1.5331190519307433E-004 3.4894634394765298E-005 1.3547550516623848E-004 <-- V
+ Si 2 9.6392864821422681E-005 1.5557205280474068E-004 2.6755621083043906E-004 <-- V
+ Si 3 2.7141915149831943E-004 1.1945814360504374E-004 4.2948865693523264E-005 <-- V
+ Si 4 1.1490162732095732E-004 3.2405725428895436E-004 6.3530559628624742E-005 <-- V
+ Si 5 2.2380439611879922E-004 1.3708831797473156E-004 1.4010649582267966E-004 <-- V
+ Si 6 2.4429731556525181E-004 2.2404164931934104E-004 1.8111056684752262E-004 <-- V
+ Si 7 2.6625495463489766E-004 2.9407254229973787E-004 1.7037584469949238E-004 <-- V
+ Si 8 9.9377449639603458E-005 1.4281825472689115E-004 3.6272354679770376E-004 <-- V
+ Si 1 -4.4114263236281984E-003 -4.6910230783696197E-003 7.7197180272582178E-003 <-- F
+ Si 2 9.0177288696785003E-003 6.5842250734736750E-003 -1.9696943205593471E-002 <-- F
+ Si 3 5.1791328140053435E-003 7.9823457142640351E-003 -2.1142145815895456E-002 <-- F
+ Si 4 -3.8982262065240855E-003 -5.5169132982109620E-003 -3.6318679599861700E-003 <-- F
+ Si 5 -1.7468137533968822E-002 -2.1600573057214351E-003 1.1759717884650078E-002 <-- F
+ Si 6 9.9283945440579811E-003 8.0297166277106783E-004 8.6076342461942242E-003 <-- F
+ Si 7 2.1254457719268472E-003 -1.2057481153662996E-002 9.3572717224040154E-003 <-- F
+ Si 8 -4.7291193554756771E-004 9.0559323854562356E-003 7.0266151009685572E-003 <-- F