diff --git a/include/tadah/mlip/dataset_readers/vasp_outcar_reader.h b/include/tadah/mlip/dataset_readers/vasp_outcar_reader.h index 81b4e6f772b3aed8e5cccc8764b35474f2e123c7..d17f2a4846b40f56846d9dc3809e19c8e0a6afaf 100644 --- a/include/tadah/mlip/dataset_readers/vasp_outcar_reader.h +++ b/include/tadah/mlip/dataset_readers/vasp_outcar_reader.h @@ -72,6 +72,7 @@ public: private: std::string raw_data_; // Stores raw file data + double s_conv = 6.241509074e-4; // kbar -> eV/A^3 }; #endif // VASP_OUTCAR_READER_H diff --git a/include/tadah/mlip/dataset_readers/vasp_vasprun_reader.h b/include/tadah/mlip/dataset_readers/vasp_vasprun_reader.h index 589d8d3995a5e9e0a63c45abb6d705a0deba278c..77d8bfa457d1abec1211a6acc9da32396ed7e4c5 100644 --- a/include/tadah/mlip/dataset_readers/vasp_vasprun_reader.h +++ b/include/tadah/mlip/dataset_readers/vasp_vasprun_reader.h @@ -159,6 +159,7 @@ protected: private: Structure _s; ///< Internal structure representation. bool stress_tensor_bool = false; ///< Flag indicating stress tensor presence. + double s_conv = 6.241509074e-4; // kbar -> eV/A^3 }; #endif // VASP_VASPRUN_READER_H diff --git a/src/vasp_outcar_reader.cpp b/src/vasp_outcar_reader.cpp index 2f3f53a8c133f0dea4c72f23f6a76c1ce846a118..a9c4339a479768734bbb70b8418182570a58bdb0 100644 --- a/src/vasp_outcar_reader.cpp +++ b/src/vasp_outcar_reader.cpp @@ -110,6 +110,7 @@ void VaspOutcarReader::parse_data() { s.stress(0,1) = s.stress(1,0) = row[3]; // xy s.stress(1,2) = s.stress(2,1) = row[4]; // yz s.stress(0,2) = s.stress(2,0) = row[5]; // zx + s.stress *= s_conv; } } diff --git a/src/vasp_vasprun_reader.cpp b/src/vasp_vasprun_reader.cpp index cf72d1d27d9704c85d9efbe0765ef079963bcc5d..16ab5345de006d0ed6e943c2e0ba12214212d16d 100644 --- a/src/vasp_vasprun_reader.cpp +++ b/src/vasp_vasprun_reader.cpp @@ -141,6 +141,7 @@ void VaspVasprunReader::extract_stress_tensor(rx::xml_node<> *calculation_node) _s.stress(r, 0) = x; _s.stress(r, 1) = y; _s.stress(r, 2) = z; + _s.stress *= s_conv; } else { std::cerr << "Error parsing stress tensor components." << std::endl; }