#include <math.h>
#include "../math/math.h"
-#define FCC 0x01
-#define DIAMOND 0x02
-#define ZINCBLENDE 0x03
+/*
+ * 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;
+ int i,j,k,l,cnt,estimated;
+ int x,y,z;
t_3dvec basis[3];
- t_3dvec offset;
- t_3dvec r,n;
- char type;
- double zrot;
-
- if(argc<5) {
- printf("usage: %s type lx ly lz\n",argv[0]);
+ t_3dvec o[3];
+ t_3dvec dia;
+ t_3dvec r,h;
+ char type,fccdia;
+
+ 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");
return -1;
}
type=argv[1][0];
- type=DIAMOND;
+ fccdia=argv[2][0];
+
+ x=atoi(argv[3]);
+ y=atoi(argv[4]);
+ z=atoi(argv[5]);
- zrot=0.0;
- if(argc==6)
- zrot=atof(argv[5]);
+ dia.x=0.25;
+ dia.y=0.25;
+ dia.z=0.25;
- offset.x=0.25;
- offset.y=0.25;
- offset.z=0.25;
+ if(type=='1') {
+ dia.x=0.5;
+ dia.y=0.0;
+ dia.z=0.25;
+ }
memset(basis,0,3*sizeof(t_3dvec));
- basis[0].x=0.5;
- basis[0].y=0.5;
- basis[1].x=0.5;
- basis[1].z=0.5;
- basis[2].y=0.5;
- basis[2].z=0.5;
+ 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;
- r.x=0.0;
- for(i=0;i<atoi(argv[2]);i++) {
- r.y=0.0;
- for(j=0;j<atoi(argv[3]);j++) {
- r.z=0.0;
- for(k=0;k<atoi(argv[4]);k++) {
-
- // first atom
- printf(" %.2f %.2f %.2f T T T\n",r.x,r.y,r.z);
+
+ 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;
+
+ printf(" %.5f %.5f %.5f T T T\n",r.x/x,r.y/y,r.z/z);
cnt+=1;
- // face centered atoms
- for(l=0;l<3;l++) {
- v3_add(&n,&r,&(basis[l]));
- printf(" %.2f %.2f %.2f T T T\n",n.x,n.y,n.z);
+
+ // second atom (type 1)
+ if(type=='1') {
+ v3_add(&h,&r,&(o[0]));
+ printf(" %.5f %.5f %.5f T T T\n",h.x/x,h.y/y,h.z/z);
cnt+=1;
}
- r.z+=1.0;
+ // face centered atoms (type 2)
+ if(type=='2') {
+ for(l=0;l<3;l++) {
+ v3_add(&h,&r,&(o[l]));
+ printf(" %.5f %.5f %.5f T T T\n",h.x/x,h.y/y,h.z/z);
+ cnt+=1;
+ }
+ }
+
}
- r.y+=1.0;
}
- r.x+=1.0;
}
// second fcc lattice
- if(type==DIAMOND) {
+ if(fccdia=='1') {
+
+ for(i=0;i<x;i++) {
+ for(j=0;j<y;j++) {
+ for(k=0;k<z;k++) {
- r.x=0.0;
- for(i=0;i<atoi(argv[2]);i++) {
- r.y=0.0;
- for(j=0;j<atoi(argv[3]);j++) {
- r.z=0.0;
- for(k=0;k<atoi(argv[4]);k++) {
+ // first atom (all types)
+ r.x=i;
+ r.y=j;
+ r.z=k;
- // first atom
- printf(" %.2f %.2f %.2f T T T\n",r.x+0.25,r.y+0.25,r.z+0.25);
+ // add the diagonal
+ v3_add(&r,&r,&dia);
+
+ printf(" %.5f %.5f %.5f T T T\n",r.x/x,r.y/y,r.z/z);
cnt+=1;
- // face centered atoms
- for(l=0;l<3;l++) {
- v3_add(&n,&r,&(basis[l]));
- printf(" %.2f %.2f %.2f T T T\n",n.x+0.25,n.y+0.25,n.z+0.25);
+
+ // second atom (type 1)
+ if(type=='1') {
+ v3_add(&h,&r,&(o[0]));
+ printf(" %.5f %.5f %.5f T T T\n",h.x/x,h.y/y,h.z/z);
cnt+=1;
}
- r.z+=1.0;
+ // face centered atoms (type 2)
+ if(type=='2') {
+ for(l=0;l<3;l++) {
+ v3_add(&h,&r,&(o[l]));
+ printf(" %.5f %.5f %.5f T T T\n",h.x/x,h.y/y,h.z/z);
+ cnt+=1;
+ }
+ }
+
}
- r.y+=1.0;
}
- r.x+=1.0;
}
+
}
- printf("\ntotal: %d ions\n\n",cnt);
+ if(estimated!=cnt) {
+ printf("\nWARNING! counted %d ions and estimated %d ions\n\n",
+ cnt,estimated);
+ }
return 0;
-
}
-
projects / physik / posic.git / blobdiff