git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1028 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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);
+}

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);
+}

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);
+}

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.

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);
+}