forked from lijiext/lammps
112 lines
2.8 KiB
C
112 lines
2.8 KiB
C
#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);
|
|
}
|