From b3aedc986adbc1af7a867f0c721adfd7855bd1e4 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 12 Oct 2007 16:20:03 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1028
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
tools/eam_generate/Al_Zhou.c | 111 ++++++++++++++++++++++++++++
tools/eam_generate/Cu_Mishin1.c | 123 ++++++++++++++++++++++++++++++++
tools/eam_generate/Cu_Zhou.c | 111 ++++++++++++++++++++++++++++
tools/eam_generate/README | 8 +++
tools/eam_generate/W_Zhou.c | 111 ++++++++++++++++++++++++++++
5 files changed, 464 insertions(+)
create mode 100644 tools/eam_generate/Al_Zhou.c
create mode 100644 tools/eam_generate/Cu_Mishin1.c
create mode 100644 tools/eam_generate/Cu_Zhou.c
create mode 100644 tools/eam_generate/README
create mode 100644 tools/eam_generate/W_Zhou.c
diff --git a/tools/eam_generate/Al_Zhou.c b/tools/eam_generate/Al_Zhou.c
new file mode 100644
index 0000000000..01b5f4515c
--- /dev/null
+++ b/tools/eam_generate/Al_Zhou.c
@@ -0,0 +1,111 @@
+#include <stdio.h>
+#include <math.h>
+#include <stdlib.h>
+#include <unistd.h>
+#include <stdarg.h>
+#include <string.h>
+
+#define EOK 0
+#define ERROR -1
+
+#define re 2.886166
+#define fe 1.392302
+#define rhoe 20.226537
+#define alpha 6.942419
+#define beta 3.702623
+#define A 0.251519
+#define B 0.313394
+#define kappa 0.395132
+#define lambda 0.790264
+#define Fn0 -2.806783
+#define Fn1 -0.276173
+#define Fn2 0.893409
+#define Fn3 -1.637201
+#define F0 -2.83
+#define F1 0.
+#define F2 0.929508
+#define F3 -0.68232
+#define eta 0.779208
+#define Fe -2.829437
+
+double V (double r) {
+ return (
+ ( A*exp (-alpha * (r/re-1.) ) ) / (1. + pow (r/re-kappa, 20.))
+ -
+ ( B*exp (-beta * (r/re-1.) ) ) / (1. + pow (r/re-lambda, 20.))
+ );
+}
+
+double rho (double r) {
+ return (
+ (fe * exp (-beta * (r/re-1.))) / (1. + pow (r/re-lambda, 20.))
+ );
+}
+
+double F (double rho_) {
+ double rhon = .85*rhoe,
+ rho0 = 1.15*rhoe;
+ if (rho_ < rhon)
+ return (
+ Fn0 * pow (rho_/rhon-1., 0.) +
+ Fn1 * pow (rho_/rhon-1., 1.) +
+ Fn2 * pow (rho_/rhon-1., 2.) +
+ Fn3 * pow (rho_/rhon-1., 3.)
+ );
+ else if (rhon <= rho_ && rho_ < rho0)
+ return (
+ F0 * pow (rho_/rhoe-1., 0.) +
+ F1 * pow (rho_/rhoe-1., 1.) +
+ F2 * pow (rho_/rhoe-1., 2.) +
+ F3 * pow (rho_/rhoe-1., 3.)
+ );
+ else if (rho0 <= rho_)
+ return (
+ Fe*(1. - log( pow (rho_/rhoe, eta) ) ) * pow (rho_/rhoe, eta)
+ );
+}
+
+int main (void) {
+ int Nr = 10001;
+ double rmax = 4.041*2.5; //3.9860*4.;
+ double dr = rmax/(double)Nr;
+ int Nrho = 10001;
+ double rhomax = rho (0.);
+ double drho = rhomax/(double)Nrho;
+
+ int atomic_number = 1;
+ double mass = 26.982;
+ double lattice_constant = 4.041;
+ char lattice_type[] = "FCC";
+
+ int i;
+
+ char LAMMPSFilename[] = "Al_Zhou.eam";
+ FILE *LAMMPSFile = fopen (LAMMPSFilename, "w");
+ if (!LAMMPSFile) exit (ERROR);
+
+ // Header for setfl format
+ fprintf (LAMMPSFile, \
+ "#-> LAMMPS Potential File in DYNAMO 86 setfl Format <-#\n"\
+ "# Zhou Al Acta mater(2001)49:4005\n"\
+ "# Implemented by G. Ziegenhain (2007) gerolf@ziegenhain.com\n"\
+ "%d Al\n"\
+ "%d %20.20f %d %20.20f %20.20f\n"\
+ "%d %20.20f %20.20f %s\n",
+ atomic_number,
+ Nrho, drho, Nr, dr, rmax,
+ atomic_number, mass, lattice_constant, lattice_type);
+
+ // Embedding function
+ for (i = 0; i < Nrho; i++)
+ fprintf (LAMMPSFile, "%20.20f\n", F ((double)i*drho));
+ // Density function
+ for (i = 0; i < Nr; i++)
+ fprintf (LAMMPSFile, "%20.20f\n", rho ((double)i*dr));
+ // Pair potential
+ for (i = 0; i < Nr; i++)
+ fprintf (LAMMPSFile, "%20.20f\n", V ((double)i*dr) * (double)i*dr);
+
+ fclose (LAMMPSFile);
+ return (EOK);
+}
diff --git a/tools/eam_generate/Cu_Mishin1.c b/tools/eam_generate/Cu_Mishin1.c
new file mode 100644
index 0000000000..896593cbd1
--- /dev/null
+++ b/tools/eam_generate/Cu_Mishin1.c
@@ -0,0 +1,123 @@
+#include <stdio.h>
+#include <math.h>
+#include <stdlib.h>
+#include <unistd.h>
+#include <stdarg.h>
+#include <string.h>
+
+#define rc 5.50679// A
+#define h 0.50037// A
+#define E1 2.01458*1e2//eV
+#define E2 6.59288*1e-3//eV
+#define r01 0.83591//A
+#define r02 4.46867//A
+#define a1 2.97758//1/A
+#define a2 1.54927//1/A
+#define d 0.86225*1e-2//A
+#define rs1 2.24//A
+#define rs2 1.8//A
+#define rs3 1.2//A
+#define S1 4.//eV/A^4
+#define S2 40.//eV/A^4
+#define S3 1.15*1e3//eV/A^4
+#define a 3.80362
+#define r03 -2.19885//A
+#define r04 -2.61984*1e2//A
+#define b1 0.17394//A^-2
+#define b2 5.35661*1e2//1/A
+#define F0 -2.28235//eV
+#define F2 1.35535//eV
+#define q1 -1.27775//eV
+#define q2 -0.86074//eV
+#define q3 1.78804//eV
+#define q4 2.97571//eV
+#define Q1 0.4
+#define Q2 0.3
+
+#define EOK 0
+#define ERROR -1
+
+
+double M (double r, double r0, double alpha) {
+ return exp (-2.*alpha*(r-r0)) - 2.*exp (-alpha*(r-r0));
+}
+
+double psi (double x) {
+ if (x >= 0.) return 0.;
+ else return pow (x, 4.) / (1.+pow (x, 4.) );
+}
+
+double H (double x) {
+ if (x >= 0) return 1.;
+ else return 0.;
+}
+
+double V (double r) {
+ return ( E1*M(r,r01,a1) + E2*M(r,r02,a2) + d ) * psi ( (r-rc)/h ) -
+ H (rs1-r)*S1*pow (rs1-r, 4.) -
+ H (rs2-r)*S2*pow (rs2-r, 4.) -
+ H (rs3-r)*S3*pow (rs3-r, 4.);
+}
+
+double rho (double r) {
+ return ( a*exp (-b1*pow (r-r03, 2.)) + exp (-b2*(r-r04)) ) * psi ( (r-rc)/h );
+}
+
+double F (double rho_) {
+ if (rho_ < 1.)
+ return F0 + .5*F2*pow (rho_-1., 2.)
+ + q1*pow (rho_-1.,3.)
+ + q2*pow (rho_-1.,4.)
+ + q3*pow (rho_-1.,5.)
+ + q4*pow (rho_-1.,6.);
+ else if (rho_ > 1.)
+ return ( F0 + .5*F2*pow (rho_-1., 2.) + q1*pow (rho_-1., 3.) + Q1*pow (rho_-1., 4.)) /
+ ( 1. + Q2*pow (rho_-1., 3.) );
+ else exit (ERROR);
+
+}
+
+int main (void) {
+ int Nr = 10001;
+ double rmax = 9.;
+ double dr = rmax/(double)Nr;
+ int Nrho = 10001;
+ double rhomax = rho (0.);
+ double drho = rhomax/(double)Nrho;
+
+ int atomic_number = 1;
+ double mass = 63.55;
+ double lattice_constant = 3.615;
+ char lattice_type[] = "FCC";
+
+ int i;
+
+ char LAMMPSFilename[] = "Cu_Mishin1.eam";
+ FILE *LAMMPSFile = fopen (LAMMPSFilename, "w");
+ if (!LAMMPSFile) exit (ERROR);
+
+ // Header for setfl format
+ fprintf (LAMMPSFile, \
+ "#-> LAMMPS Potential File in DYNAMO 86 setfl Format <-#\n"\
+ "# Mishin Cu EAM1 PRB(2001)63:224106\n"\
+ "# Implemented by G. Ziegenhain (2007) gerolf@ziegenhain.com \n"\
+ "%d Cu\n"\
+ "%d %20.20f %d %20.20f %20.20f\n"\
+ "%d %20.20f %20.20f %s\n",
+ atomic_number,
+ Nrho, drho, Nr, dr, rc,
+ atomic_number, mass, lattice_constant, lattice_type);
+
+ // Embedding function
+ for (i = 0; i < Nrho; i++)
+ fprintf (LAMMPSFile, "%20.20f\n", F ((double)i*drho));
+ // Density function
+ for (i = 0; i < Nr; i++)
+ fprintf (LAMMPSFile, "%20.20f\n", rho ((double)i*dr));
+ // Pair potential
+ for (i = 0; i < Nr; i++)
+ fprintf (LAMMPSFile, "%20.20f\n", V ((double)i*dr) * (double)i*dr);
+
+ fclose (LAMMPSFile);
+ return (EOK);
+}
diff --git a/tools/eam_generate/Cu_Zhou.c b/tools/eam_generate/Cu_Zhou.c
new file mode 100644
index 0000000000..aa687bc5b7
--- /dev/null
+++ b/tools/eam_generate/Cu_Zhou.c
@@ -0,0 +1,111 @@
+#include <stdio.h>
+#include <math.h>
+#include <stdlib.h>
+#include <unistd.h>
+#include <stdarg.h>
+#include <string.h>
+
+#define EOK 0
+#define ERROR -1
+
+#define re 2.556162
+#define fe 1.554485
+#define rhoe 22.150141
+#define alpha 7.669911
+#define beta 4.090619
+#define A 0.327584
+#define B 0.468735
+#define kappa 0.431307
+#define lambda 0.86214
+#define Fn0 -2.17649
+#define Fn1 -0.140035
+#define Fn2 0.285621
+#define Fn3 -1.750834
+#define F0 -2.19
+#define F1 0.
+#define F2 0.702991
+#define F3 0.683705
+#define eta 0.921150
+#define Fe -2.191675
+
+double V (double r) {
+ return (
+ ( A*exp (-alpha * (r/re-1.) ) ) / (1. + pow (r/re-kappa, 20.))
+ -
+ ( B*exp (-beta * (r/re-1.) ) ) / (1. + pow (r/re-lambda, 20.))
+ );
+}
+
+double rho (double r) {
+ return (
+ (fe * exp (-beta * (r/re-1.))) / (1. + pow (r/re-lambda, 20.))
+ );
+}
+
+double F (double rho_) {
+ double rhon = .85*rhoe,
+ rho0 = 1.15*rhoe;
+ if (rho_ < rhon)
+ return (
+ Fn0 * pow (rho_/rhon-1., 0.) +
+ Fn1 * pow (rho_/rhon-1., 1.) +
+ Fn2 * pow (rho_/rhon-1., 2.) +
+ Fn3 * pow (rho_/rhon-1., 3.)
+ );
+ else if (rhon <= rho_ && rho_ < rho0)
+ return (
+ F0 * pow (rho_/rhoe-1., 0.) +
+ F1 * pow (rho_/rhoe-1., 1.) +
+ F2 * pow (rho_/rhoe-1., 2.) +
+ F3 * pow (rho_/rhoe-1., 3.)
+ );
+ else if (rho0 <= rho_)
+ return (
+ Fe*(1. - log ( pow (rho_/rhoe, eta) )) * pow (rho_/rhoe, eta)
+ );
+}
+
+int main (void) {
+ int Nr = 10001;
+ double rmax = 3.615*2.5;
+ double dr = rmax/(double)Nr;
+ int Nrho = 10001;
+ double rhomax = rho (0.);
+ double drho = rhomax/(double)Nrho;
+
+ int atomic_number = 1;
+ double mass = 63.55;
+ double lattice_constant = 3.615;
+ char lattice_type[] = "FCC";
+
+ int i;
+
+ char LAMMPSFilename[] = "Cu_Zhou.eam";
+ FILE *LAMMPSFile = fopen (LAMMPSFilename, "w");
+ if (!LAMMPSFile) exit (ERROR);
+
+ // Header for setfl format
+ fprintf (LAMMPSFile, \
+ "#-> LAMMPS Potential File in DYNAMO 86 setfl Format <-#\n"\
+ "# Zhou Cu Acta mater(2001)49:4005\n"\
+ "# Implemented by G. Ziegenhain (2007) gerolf@ziegenhain.com\n"\
+ "%d Cu\n"\
+ "%d %20.20f %d %20.20f %20.20f\n"\
+ "%d %20.20f %20.20f %s\n",
+ atomic_number,
+ Nrho, drho, Nr, dr, rmax,
+ atomic_number, mass, lattice_constant, lattice_type);
+
+ // Embedding function
+ for (i = 0; i < Nrho; i++)
+ fprintf (LAMMPSFile, "%20.20f\n", F ((double)i*drho));
+ // Density function
+ for (i = 0; i < Nr; i++)
+ fprintf (LAMMPSFile, "%20.20f\n", rho ((double)i*dr));
+ // Pair potential
+ for (i = 0; i < Nr; i++)
+ fprintf (LAMMPSFile, "%20.20f\n", V ((double)i*dr) * (double)i*dr);
+
+ fclose (LAMMPSFile);
+ return (EOK);
+}
diff --git a/tools/eam_generate/README b/tools/eam_generate/README
new file mode 100644
index 0000000000..4ecce780dc
--- /dev/null
+++ b/tools/eam_generate/README
@@ -0,0 +1,8 @@
+These are one-file C programs that generate tabulated embedded atom
+method (EAM) potentials from analytic formulas. They each write out a
+file in the DYNAMO setfl format which can be input by LAMMPS via the
+pair_style eam/alloy command.
+
+The source files and potentials were provided by Gerolf Ziegenhain
+(gerolf at ziegenhain.com). You could modify these programs to write
+out your own EAM potentials in LAMMPS-compatible format.
diff --git a/tools/eam_generate/W_Zhou.c b/tools/eam_generate/W_Zhou.c
new file mode 100644
index 0000000000..c5bac924a7
--- /dev/null
+++ b/tools/eam_generate/W_Zhou.c
@@ -0,0 +1,111 @@
+#include <stdio.h>
+#include <math.h>
+#include <stdlib.h>
+#include <unistd.h>
+#include <stdarg.h>
+#include <string.h>
+
+#define EOK 0
+#define ERROR -1
+
+#define re 2.74084
+#define fe 3.48734
+#define rhoe 37.234847
+#define alpha 8.900114
+#define beta 4.746728
+#define A 0.882435
+#define B 1.394592
+#define kappa 0.139209
+#define lambda 0.278417
+#define Fn0 -4.946281
+#define Fn1 -0.148818
+#define Fn2 0.365057
+#define Fn3 -4.432406
+#define F0 -4.96
+#define F1 0.
+#define F2 0.661935
+#define F3 0.348147
+#define eta -0.582714
+#define Fe -4.961306
+
+double V (double r) {
+ return (
+ ( A*exp (-alpha * (r/re-1.) ) ) / (1. + pow (r/re-kappa, 20.))
+ -
+ ( B*exp (-beta * (r/re-1.) ) ) / (1. + pow (r/re-lambda, 20.))
+ );
+}
+
+double rho (double r) {
+ return (
+ (fe * exp (-beta * (r/re-1.))) / (1. + pow (r/re-lambda, 20.))
+ );
+}
+
+double F (double rho_) {
+ double rhon = .85*rhoe,
+ rho0 = 1.15*rhoe;
+ if (rho_ < rhon)
+ return (
+ Fn0 * pow (rho_/rhon-1., 0.) +
+ Fn1 * pow (rho_/rhon-1., 1.) +
+ Fn2 * pow (rho_/rhon-1., 2.) +
+ Fn3 * pow (rho_/rhon-1., 3.)
+ );
+ else if (rhon <= rho_ && rho_ < rho0)
+ return (
+ F0 * pow (rho_/rhoe-1., 0.) +
+ F1 * pow (rho_/rhoe-1., 1.) +
+ F2 * pow (rho_/rhoe-1., 2.) +
+ F3 * pow (rho_/rhoe-1., 3.)
+ );
+ else if (rho0 <= rho_)
+ return (
+ Fe*(1. - log( pow (rho_/rhoe, eta) ) ) * pow (rho_/rhoe, eta)
+ );
+}
+
+int main (void) {
+ int Nr = 10001;
+ double rmax = 2.5*3.157;
+ double dr = rmax/(double)Nr;
+ int Nrho = 10001;
+ double rhomax = rho (0.);
+ double drho = rhomax/(double)Nrho;
+
+ int atomic_number = 1;
+ double mass = 183.84;
+ double lattice_constant = 3.157;
+ char lattice_type[] = "BCC";
+
+ int i;
+
+ char LAMMPSFilename[] = "W_Zhou.eam";
+ FILE *LAMMPSFile = fopen (LAMMPSFilename, "w");
+ if (!LAMMPSFile) exit (ERROR);
+
+ // Header for setfl format
+ fprintf (LAMMPSFile, \
+ "#-> LAMMPS Potential File in DYNAMO 86 setfl Format <-#\n"\
+ "# Zhou W Acta mater(2001)49:4005\n"\
+ "# Implemented by G. Ziegenhain (2007) gerolf@ziegenhain.com\n"\
+ "%d W\n"\
+ "%d %20.20f %d %20.20f %20.20f\n"\
+ "%d %20.20f %20.20f %s\n",
+ atomic_number,
+ Nrho, drho, Nr, dr, rmax,
+ atomic_number, mass, lattice_constant, lattice_type);
+
+ // Embedding function
+ for (i = 0; i < Nrho; i++)
+ fprintf (LAMMPSFile, "%20.20f\n", F ((double)i*drho));
+ // Density function
+ for (i = 0; i < Nr; i++)
+ fprintf (LAMMPSFile, "%20.20f\n", rho ((double)i*dr));
+ // Pair potential
+ for (i = 0; i < Nr; i++)
+ fprintf (LAMMPSFile, "%20.20f\n", V ((double)i*dr) * (double)i*dr);
+
+ fclose (LAMMPSFile);
+ return (EOK);
+}
--
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