vasp_tools/create_lattice.c

   1 /*
   2  * create lattice (for usage in vasp POSCAR file)
   3  *
   4  * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
   5  *
   6  */
   7
   8 #include <stdio.h>
   9 #include <stdlib.h>
  10 #include <string.h>
  11 #include <math.h>
  12 #include "../math/math.h"
  13
  14 #define FCC             0x01
  15 #define DIAMOND         0x02
  16 #define ZINCBLENDE      0x03
  17
  18 int main(int argc,char **argv) {
  19
  20         int i,j,k,l,cnt;
  21         t_3dvec basis[3];
  22         t_3dvec offset;
  23         t_3dvec r,n;
  24         char type;
  25         double zrot;
  26
  27         if(argc<5) {
  28                 printf("usage: %s type lx ly lz\n",argv[0]);
  29                 return -1;
  30         }
  31
  32         type=argv[1][0];
  33         type=DIAMOND;
  34
  35         zrot=0.0;
  36         if(argc==6)
  37                 zrot=atof(argv[5]);
  38
  39         offset.x=0.25;
  40         offset.y=0.25;
  41         offset.z=0.25;
  42
  43         memset(basis,0,3*sizeof(t_3dvec));
  44         basis[0].x=0.5;
  45         basis[0].y=0.5;
  46         basis[1].x=0.5;
  47         basis[1].z=0.5;
  48         basis[2].y=0.5;
  49         basis[2].z=0.5;
  50
  51         cnt=0;
  52         r.x=0.0;
  53         for(i=0;i<atoi(argv[2]);i++) {
  54                 r.y=0.0;
  55                 for(j=0;j<atoi(argv[3]);j++) {
  56                         r.z=0.0;
  57                         for(k=0;k<atoi(argv[4]);k++) {
  58
  59         // first atom
  60         printf(" %.2f %.2f %.2f T T T\n",r.x,r.y,r.z);
  61         cnt+=1;
  62         // face centered atoms
  63         for(l=0;l<3;l++) {
  64                 v3_add(&n,&r,&(basis[l]));
  65                 printf(" %.2f %.2f %.2f T T T\n",n.x,n.y,n.z);
  66                 cnt+=1;
  67         }
  68
  69                                 r.z+=1.0;
  70                         }
  71                         r.y+=1.0;
  72                 }
  73                 r.x+=1.0;
  74         }
  75
  76         // second fcc lattice
  77         if(type==DIAMOND) {
  78
  79         r.x=0.0;
  80         for(i=0;i<atoi(argv[2]);i++) {
  81                 r.y=0.0;
  82                 for(j=0;j<atoi(argv[3]);j++) {
  83                         r.z=0.0;
  84                         for(k=0;k<atoi(argv[4]);k++) {
  85
  86         // first atom
  87         printf(" %.2f %.2f %.2f T T T\n",r.x+0.25,r.y+0.25,r.z+0.25);
  88         cnt+=1;
  89         // face centered atoms
  90         for(l=0;l<3;l++) {
  91                 v3_add(&n,&r,&(basis[l]));
  92                 printf(" %.2f %.2f %.2f T T T\n",n.x+0.25,n.y+0.25,n.z+0.25);
  93                 cnt+=1;
  94         }
  95
  96                                 r.z+=1.0;
  97                         }
  98                         r.y+=1.0;
  99                 }
 100                 r.x+=1.0;
 101         }
 102
 103         }
 104
 105
 106         printf("\ntotal: %d ions\n\n",cnt);
 107
 108         return 0;
 109
 110 }
 111