--- /dev/null
+/*
+ * create lattice (for usage in vasp POSCAR file)
+ *
+ * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
+ *
+ */
+
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include <math.h>
+#include "../math/math.h"
+
+/*
+ * lattice types:
+ *
+ * there is fcc/diamond/zincblende only!
+ *
+ * basis:
+ *
+ * 0: <0.5 0.5 0> <0 0.5 0.5> <0.5 0 0.5> contains 2 atoms
+ * 1: <0.5 -0.5 0> <0.5 0.5 0> <0 0 1> contains 4 atoms
+ * 2: <1 0 0> <0 1 0> <0 0 1> contains 8 atoms
+ *
+ * atoms:
+ *
+ * - type 0:
+ * 1st fcc: <0 0 0>
+ * 2nd fcc: <0.25 0.25 0.25>
+ * -> diag: <0.25 0.25 0.25>
+ *
+ * - type 1:
+ * 1st fcc: <0 0 0> <0.5 0.5 0.5>
+ * 2nd fcc: <0.5 0 0.25> <1.0 or 0.0 0.5 0.75>
+ -> diag: <0.5 0 0.25>
+ *
+ * - type 2:
+ * 1st fcc: <0 0 0> <0.5 0.5 0> <0.5 0 0.5> <0 0.5 0.5>
+ * 2nd fcc: <0.25 0.25 0.25> <0.75 0.75 0.25> <0.75 0.25 0.75>
+ * <0.25 0.75 0.75>
+ * -> diag: <0.25 0.25 0.25>
+ *
+ */
+
+int main(int argc,char **argv) {
+
+ int i,j,k,l,cnt,estimated;
+ int x,y,z;
+ t_3dvec basis[3];
+ t_3dvec o[3];
+ t_3dvec dia;
+ t_3dvec r,h;
+ char type,fccdia,foa,fixstr[6];
+
+ if(argc<6) {
+ printf("usage: %s type fcc/dia lx ly lz\n",argv[0]);
+ printf(" basis types: 0, 1, 2 (see code)\n");
+ printf(" fcc/dia: 0=fcc, 1=dia\n");
+ printf(" optional: foa (fix outer atoms)\n");
+ return -1;
+ }
+
+ type=argv[1][0];
+ fccdia=argv[2][0];
+
+ x=atoi(argv[3]);
+ y=atoi(argv[4]);
+ z=atoi(argv[5]);
+
+ foa=0;
+ if(argc==7)
+ foa=1;
+
+ dia.x=0.25;
+ dia.y=0.25;
+ dia.z=0.25;
+
+ if(type=='1') {
+ dia.x=0.0;
+ dia.y=0.5;
+ dia.z=0.25;
+ }
+
+ memset(basis,0,3*sizeof(t_3dvec));
+ memset(o,0,3*sizeof(t_3dvec));
+
+ if(type=='0') {
+ basis[0].x=0.5;
+ basis[0].y=0.5;
+ basis[1].y=0.5;
+ basis[1].z=0.5;
+ basis[2].x=0.5;
+ basis[2].z=0.5;
+ }
+
+ if(type=='1') {
+ basis[0].x=0.5;
+ basis[0].y=-0.5;
+ basis[1].x=0.5;
+ basis[1].y=0.5;
+ basis[2].z=1.0;
+ o[0].x=0.5;
+ o[0].y=0.5;
+ o[0].z=0.5;
+ }
+
+ if(type=='2') {
+ basis[0].x=1.0;
+ basis[1].y=1.0;
+ basis[2].z=1.0;
+ o[0].x=0.5;
+ o[0].y=0.5;
+ o[1].x=0.5;
+ o[1].z=0.5;
+ o[2].y=0.5;
+ o[2].z=0.5;
+ }
+
+ cnt=0;
+
+ estimated=1;
+ if(fccdia=='1') estimated*=2;
+ if(type=='1') estimated*=2;
+ if(type=='2') estimated*=4;
+ estimated*=x*y*z;
+
+ // print POSCAR 'header'
+
+ printf("cubic diamond\n");
+ printf(" 5.429\n");
+
+ v3_scale(&h,&basis[0],x);
+ printf(" %.5f %.5f %.5f\n",h.x,h.y,h.z);
+ v3_scale(&h,&basis[1],y);
+ printf(" %.5f %.5f %.5f\n",h.x,h.y,h.z);
+ v3_scale(&h,&basis[2],z);
+ printf(" %.5f %.5f %.5f\n",h.x,h.y,h.z);
+
+ printf(" %d\n",estimated);
+ printf("selective dynamics\n");
+ printf("direct\n");
+
+ // now print the coordinates
+
+ for(i=0;i<x;i++) {
+ for(j=0;j<y;j++) {
+ for(k=0;k<z;k++) {
+
+ // first atom (all types)
+ r.x=i;
+ r.y=j;
+ r.z=k;
+
+ strcpy(fixstr,"T T T");
+ if(((r.x==0)||(r.y==0)||(r.z==0))&foa)
+ strcpy(fixstr,"F F F");
+ printf(" %.5f %.5f %.5f %s\n",r.x/x,r.y/y,r.z/z,fixstr);
+ cnt+=1;
+
+ // second atom (type 1)
+ if(type=='1') {
+ v3_add(&h,&r,&(o[0]));
+ strcpy(fixstr,"T T T");
+ if(((h.x==0)||(h.y==0)||(h.z==0))&foa)
+ strcpy(fixstr,"F F F");
+ printf(" %.5f %.5f %.5f T T T\n",h.x/x,h.y/y,h.z/z);
+ cnt+=1;
+ }
+
+ // face centered atoms (type 2)
+ if(type=='2') {
+ for(l=0;l<3;l++) {
+ v3_add(&h,&r,&(o[l]));
+ strcpy(fixstr,"T T T");
+ if(((h.x==0)||(h.y==0)||(h.z==0))&foa)
+ strcpy(fixstr,"F F F");
+ printf(" %.5f %.5f %.5f T T T\n",h.x/x,h.y/y,h.z/z);
+ cnt+=1;
+ }
+ }
+
+ }
+ }
+ }
+
+ // second fcc lattice
+ if(fccdia=='1') {
+
+ for(i=0;i<x;i++) {
+ for(j=0;j<y;j++) {
+ for(k=0;k<z;k++) {
+
+ // first atom (all types)
+ r.x=i;
+ r.y=j;
+ r.z=k;
+
+ // add the diagonal
+ v3_add(&r,&r,&dia);
+
+ strcpy(fixstr,"T T T");
+ if(((r.x==0)||(r.y==0)||(r.z==0))&foa)
+ strcpy(fixstr,"F F F");
+ printf(" %.5f %.5f %.5f T T T\n",r.x/x,r.y/y,r.z/z);
+ cnt+=1;
+
+ // second atom (type 1)
+ if(type=='1') {
+ v3_add(&h,&r,&(o[0]));
+ strcpy(fixstr,"T T T");
+ if(((h.x==0)||(h.y==0)||(h.z==0))&foa)
+ strcpy(fixstr,"F F F");
+ printf(" %.5f %.5f %.5f T T T\n",h.x/x,h.y/y,h.z/z);
+ cnt+=1;
+ }
+
+ // face centered atoms (type 2)
+ if(type=='2') {
+ for(l=0;l<3;l++) {
+ v3_add(&h,&r,&(o[l]));
+ strcpy(fixstr,"T T T");
+ if(((h.x==0)||(h.y==0)||(h.z==0))&foa)
+ strcpy(fixstr,"F F F");
+ printf(" %.5f %.5f %.5f T T T\n",h.x/x,h.y/y,h.z/z);
+ cnt+=1;
+ }
+ }
+
+ }
+ }
+ }
+
+
+ }
+
+
+ if(estimated!=cnt) {
+ printf("\nWARNING! counted %d ions and estimated %d ions\n\n",
+ cnt,estimated);
+ }
+
+ return 0;
+}
projects / physik / posic.git / blobdiff