git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1028 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
111
tools/eam_generate/Al_Zhou.c
Normal file
111
tools/eam_generate/Al_Zhou.c
Normal file
@ -0,0 +1,111 @@
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#include <stdio.h>
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#include <math.h>
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#include <stdlib.h>
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#include <unistd.h>
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#include <stdarg.h>
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#include <string.h>
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#define EOK 0
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#define ERROR -1
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#define re 2.886166
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#define fe 1.392302
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#define rhoe 20.226537
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#define alpha 6.942419
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#define beta 3.702623
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#define A 0.251519
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#define B 0.313394
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#define kappa 0.395132
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#define lambda 0.790264
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#define Fn0 -2.806783
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#define Fn1 -0.276173
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#define Fn2 0.893409
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#define Fn3 -1.637201
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#define F0 -2.83
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#define F1 0.
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#define F2 0.929508
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#define F3 -0.68232
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#define eta 0.779208
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#define Fe -2.829437
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double V (double r) {
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return (
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( A*exp (-alpha * (r/re-1.) ) ) / (1. + pow (r/re-kappa, 20.))
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-
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( B*exp (-beta * (r/re-1.) ) ) / (1. + pow (r/re-lambda, 20.))
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);
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}
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double rho (double r) {
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return (
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(fe * exp (-beta * (r/re-1.))) / (1. + pow (r/re-lambda, 20.))
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);
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}
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double F (double rho_) {
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double rhon = .85*rhoe,
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rho0 = 1.15*rhoe;
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if (rho_ < rhon)
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return (
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Fn0 * pow (rho_/rhon-1., 0.) +
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Fn1 * pow (rho_/rhon-1., 1.) +
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Fn2 * pow (rho_/rhon-1., 2.) +
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Fn3 * pow (rho_/rhon-1., 3.)
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);
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else if (rhon <= rho_ && rho_ < rho0)
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return (
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F0 * pow (rho_/rhoe-1., 0.) +
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F1 * pow (rho_/rhoe-1., 1.) +
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F2 * pow (rho_/rhoe-1., 2.) +
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F3 * pow (rho_/rhoe-1., 3.)
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);
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else if (rho0 <= rho_)
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return (
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Fe*(1. - log( pow (rho_/rhoe, eta) ) ) * pow (rho_/rhoe, eta)
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);
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}
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int main (void) {
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int Nr = 10001;
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double rmax = 4.041*2.5; //3.9860*4.;
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double dr = rmax/(double)Nr;
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int Nrho = 10001;
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double rhomax = rho (0.);
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double drho = rhomax/(double)Nrho;
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int atomic_number = 1;
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double mass = 26.982;
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double lattice_constant = 4.041;
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char lattice_type[] = "FCC";
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int i;
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char LAMMPSFilename[] = "Al_Zhou.eam";
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FILE *LAMMPSFile = fopen (LAMMPSFilename, "w");
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if (!LAMMPSFile) exit (ERROR);
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// Header for setfl format
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fprintf (LAMMPSFile, \
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"#-> LAMMPS Potential File in DYNAMO 86 setfl Format <-#\n"\
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"# Zhou Al Acta mater(2001)49:4005\n"\
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"# Implemented by G. Ziegenhain (2007) gerolf@ziegenhain.com\n"\
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"%d Al\n"\
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"%d %20.20f %d %20.20f %20.20f\n"\
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"%d %20.20f %20.20f %s\n",
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atomic_number,
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Nrho, drho, Nr, dr, rmax,
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atomic_number, mass, lattice_constant, lattice_type);
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// Embedding function
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for (i = 0; i < Nrho; i++)
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fprintf (LAMMPSFile, "%20.20f\n", F ((double)i*drho));
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// Density function
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for (i = 0; i < Nr; i++)
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fprintf (LAMMPSFile, "%20.20f\n", rho ((double)i*dr));
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// Pair potential
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for (i = 0; i < Nr; i++)
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fprintf (LAMMPSFile, "%20.20f\n", V ((double)i*dr) * (double)i*dr);
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fclose (LAMMPSFile);
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return (EOK);
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}
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123
tools/eam_generate/Cu_Mishin1.c
Normal file
123
tools/eam_generate/Cu_Mishin1.c
Normal file
@ -0,0 +1,123 @@
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#include <stdio.h>
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#include <math.h>
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#include <stdlib.h>
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#include <unistd.h>
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#include <stdarg.h>
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#include <string.h>
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#define rc 5.50679// A
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#define h 0.50037// A
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#define E1 2.01458*1e2//eV
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#define E2 6.59288*1e-3//eV
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#define r01 0.83591//A
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#define r02 4.46867//A
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#define a1 2.97758//1/A
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#define a2 1.54927//1/A
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#define d 0.86225*1e-2//A
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#define rs1 2.24//A
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#define rs2 1.8//A
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#define rs3 1.2//A
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#define S1 4.//eV/A^4
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#define S2 40.//eV/A^4
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#define S3 1.15*1e3//eV/A^4
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#define a 3.80362
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#define r03 -2.19885//A
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#define r04 -2.61984*1e2//A
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#define b1 0.17394//A^-2
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#define b2 5.35661*1e2//1/A
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#define F0 -2.28235//eV
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#define F2 1.35535//eV
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#define q1 -1.27775//eV
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#define q2 -0.86074//eV
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#define q3 1.78804//eV
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#define q4 2.97571//eV
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#define Q1 0.4
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#define Q2 0.3
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#define EOK 0
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#define ERROR -1
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double M (double r, double r0, double alpha) {
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return exp (-2.*alpha*(r-r0)) - 2.*exp (-alpha*(r-r0));
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}
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double psi (double x) {
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if (x >= 0.) return 0.;
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else return pow (x, 4.) / (1.+pow (x, 4.) );
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}
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double H (double x) {
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if (x >= 0) return 1.;
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else return 0.;
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}
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double V (double r) {
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return ( E1*M(r,r01,a1) + E2*M(r,r02,a2) + d ) * psi ( (r-rc)/h ) -
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H (rs1-r)*S1*pow (rs1-r, 4.) -
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H (rs2-r)*S2*pow (rs2-r, 4.) -
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H (rs3-r)*S3*pow (rs3-r, 4.);
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}
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double rho (double r) {
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return ( a*exp (-b1*pow (r-r03, 2.)) + exp (-b2*(r-r04)) ) * psi ( (r-rc)/h );
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}
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double F (double rho_) {
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if (rho_ < 1.)
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return F0 + .5*F2*pow (rho_-1., 2.)
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+ q1*pow (rho_-1.,3.)
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+ q2*pow (rho_-1.,4.)
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+ q3*pow (rho_-1.,5.)
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+ q4*pow (rho_-1.,6.);
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else if (rho_ > 1.)
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return ( F0 + .5*F2*pow (rho_-1., 2.) + q1*pow (rho_-1., 3.) + Q1*pow (rho_-1., 4.)) /
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( 1. + Q2*pow (rho_-1., 3.) );
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else exit (ERROR);
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}
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int main (void) {
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int Nr = 10001;
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double rmax = 9.;
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double dr = rmax/(double)Nr;
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int Nrho = 10001;
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double rhomax = rho (0.);
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double drho = rhomax/(double)Nrho;
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int atomic_number = 1;
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double mass = 63.55;
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double lattice_constant = 3.615;
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char lattice_type[] = "FCC";
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int i;
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char LAMMPSFilename[] = "Cu_Mishin1.eam";
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FILE *LAMMPSFile = fopen (LAMMPSFilename, "w");
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if (!LAMMPSFile) exit (ERROR);
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// Header for setfl format
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fprintf (LAMMPSFile, \
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"#-> LAMMPS Potential File in DYNAMO 86 setfl Format <-#\n"\
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"# Mishin Cu EAM1 PRB(2001)63:224106\n"\
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"# Implemented by G. Ziegenhain (2007) gerolf@ziegenhain.com \n"\
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"%d Cu\n"\
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"%d %20.20f %d %20.20f %20.20f\n"\
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"%d %20.20f %20.20f %s\n",
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atomic_number,
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Nrho, drho, Nr, dr, rc,
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atomic_number, mass, lattice_constant, lattice_type);
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// Embedding function
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for (i = 0; i < Nrho; i++)
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fprintf (LAMMPSFile, "%20.20f\n", F ((double)i*drho));
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// Density function
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for (i = 0; i < Nr; i++)
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fprintf (LAMMPSFile, "%20.20f\n", rho ((double)i*dr));
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// Pair potential
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for (i = 0; i < Nr; i++)
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fprintf (LAMMPSFile, "%20.20f\n", V ((double)i*dr) * (double)i*dr);
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fclose (LAMMPSFile);
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return (EOK);
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}
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111
tools/eam_generate/Cu_Zhou.c
Normal file
111
tools/eam_generate/Cu_Zhou.c
Normal file
@ -0,0 +1,111 @@
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#include <stdio.h>
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#include <math.h>
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#include <stdlib.h>
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#include <unistd.h>
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#include <stdarg.h>
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#include <string.h>
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#define EOK 0
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#define ERROR -1
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#define re 2.556162
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#define fe 1.554485
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#define rhoe 22.150141
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#define alpha 7.669911
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#define beta 4.090619
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#define A 0.327584
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#define B 0.468735
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#define kappa 0.431307
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#define lambda 0.86214
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#define Fn0 -2.17649
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#define Fn1 -0.140035
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#define Fn2 0.285621
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#define Fn3 -1.750834
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#define F0 -2.19
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#define F1 0.
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#define F2 0.702991
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#define F3 0.683705
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#define eta 0.921150
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#define Fe -2.191675
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double V (double r) {
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return (
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( A*exp (-alpha * (r/re-1.) ) ) / (1. + pow (r/re-kappa, 20.))
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-
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( B*exp (-beta * (r/re-1.) ) ) / (1. + pow (r/re-lambda, 20.))
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);
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}
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double rho (double r) {
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return (
|
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(fe * exp (-beta * (r/re-1.))) / (1. + pow (r/re-lambda, 20.))
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);
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}
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double F (double rho_) {
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double rhon = .85*rhoe,
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rho0 = 1.15*rhoe;
|
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if (rho_ < rhon)
|
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return (
|
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Fn0 * pow (rho_/rhon-1., 0.) +
|
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Fn1 * pow (rho_/rhon-1., 1.) +
|
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Fn2 * pow (rho_/rhon-1., 2.) +
|
||||
Fn3 * pow (rho_/rhon-1., 3.)
|
||||
);
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else if (rhon <= rho_ && rho_ < rho0)
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return (
|
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F0 * pow (rho_/rhoe-1., 0.) +
|
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F1 * pow (rho_/rhoe-1., 1.) +
|
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F2 * pow (rho_/rhoe-1., 2.) +
|
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F3 * pow (rho_/rhoe-1., 3.)
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||||
);
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||||
else if (rho0 <= rho_)
|
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return (
|
||||
Fe*(1. - log ( pow (rho_/rhoe, eta) )) * pow (rho_/rhoe, eta)
|
||||
);
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||||
}
|
||||
|
||||
int main (void) {
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||||
int Nr = 10001;
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double rmax = 3.615*2.5;
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double dr = rmax/(double)Nr;
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int Nrho = 10001;
|
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double rhomax = rho (0.);
|
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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);
|
||||
}
|
||||
8
tools/eam_generate/README
Normal file
8
tools/eam_generate/README
Normal file
@ -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.
|
||||
111
tools/eam_generate/W_Zhou.c
Normal file
111
tools/eam_generate/W_Zhou.c
Normal file
@ -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);
|
||||
}
|
||||
Reference in New Issue
Block a user