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 /*
  15  * lattice types:
  16  *
  17  * there is fcc/diamond/zincblende only!
  18  *
  19  * basis:
  20  *
  21  * 0: <0.5 0.5 0> <0 0.5 0.5> <0.5 0 0.5> contains 2 atoms
  22  * 1: <0.5 -0.5 0> <0.5 0.5 0> <0 0 1> contains 4 atoms
  23  * 2: <1 0 0> <0 1 0> <0 0 1> contains 8 atoms
  24  *
  25  * atoms:
  26  *
  27  * - type 0:
  28  *   1st fcc: <0 0 0>
  29  *   2nd fcc: <0.25 0.25 0.25>
  30  *   -> diag: <0.25 0.25 0.25>
  31  *
  32  * - type 1:
  33  *   1st fcc: <0 0 0> <0.5 0.5 0.5>
  34  *   2nd fcc: <0.5 0 0.25> <1.0 or 0.0 0.5 0.75>
  35      -> diag: <0.5 0 0.25>
  36  *
  37  * - type 2:
  38  *   1st fcc: <0 0 0> <0.5 0.5 0> <0.5 0 0.5> <0 0.5 0.5>
  39  *   2nd fcc: <0.25 0.25 0.25> <0.75 0.75 0.25> <0.75 0.25 0.75>
  40  *            <0.25 0.75 0.75>
  41  *   -> diag: <0.25 0.25 0.25>
  42  *
  43  */
  44
  45 int main(int argc,char **argv) {
  46
  47         int i,j,k,l,cnt,estimated;
  48         int x,y,z;
  49         t_3dvec basis[3];
  50         t_3dvec o[3];
  51         t_3dvec dia;
  52         t_3dvec r,h;
  53         char type,fccdia,foa,fixstr[6];
  54
  55         if(argc<6) {
  56                 printf("usage: %s type fcc/dia lx ly lz\n",argv[0]);
  57                 printf("  basis types: 0, 1, 2 (see code)\n");
  58                 printf("  fcc/dia: 0=fcc, 1=dia\n");
  59                 printf(" optional: foa (fix outer atoms)\n");
  60                 return -1;
  61         }
  62
  63         type=argv[1][0];
  64         fccdia=argv[2][0];
  65
  66         x=atoi(argv[3]);
  67         y=atoi(argv[4]);
  68         z=atoi(argv[5]);
  69
  70         foa=0;
  71         if(argc==7)
  72                 foa=1;
  73
  74         dia.x=0.25;
  75         dia.y=0.25;
  76         dia.z=0.25;
  77
  78         if(type=='1') {
  79                 dia.x=0.0;
  80                 dia.y=0.5;
  81                 dia.z=0.25;
  82         }
  83
  84         memset(basis,0,3*sizeof(t_3dvec));
  85         memset(o,0,3*sizeof(t_3dvec));
  86
  87         if(type=='0') {
  88                 basis[0].x=0.5;
  89                 basis[0].y=0.5;
  90                 basis[1].y=0.5;
  91                 basis[1].z=0.5;
  92                 basis[2].x=0.5;
  93                 basis[2].z=0.5;
  94         }
  95
  96         if(type=='1') {
  97                 basis[0].x=0.5;
  98                 basis[0].y=-0.5;
  99                 basis[1].x=0.5;
 100                 basis[1].y=0.5;
 101                 basis[2].z=1.0;
 102                 o[0].x=0.5;
 103                 o[0].y=0.5;
 104                 o[0].z=0.5;
 105         }
 106
 107         if(type=='2') {
 108                 basis[0].x=1.0;
 109                 basis[1].y=1.0;
 110                 basis[2].z=1.0;
 111                 o[0].x=0.5;
 112                 o[0].y=0.5;
 113                 o[1].x=0.5;
 114                 o[1].z=0.5;
 115                 o[2].y=0.5;
 116                 o[2].z=0.5;
 117         }
 118
 119         cnt=0;
 120
 121         estimated=1;
 122         if(fccdia=='1') estimated*=2;
 123         if(type=='1') estimated*=2;
 124         if(type=='2') estimated*=4;
 125         estimated*=x*y*z;
 126
 127         // print POSCAR 'header'
 128
 129         printf("cubic diamond\n");
 130         printf(" 5.429\n");
 131
 132         v3_scale(&h,&basis[0],x);
 133         printf(" %.5f %.5f %.5f\n",h.x,h.y,h.z);
 134         v3_scale(&h,&basis[1],y);
 135         printf(" %.5f %.5f %.5f\n",h.x,h.y,h.z);
 136         v3_scale(&h,&basis[2],z);
 137         printf(" %.5f %.5f %.5f\n",h.x,h.y,h.z);
 138
 139         printf(" %d\n",estimated);
 140         printf("selective dynamics\n");
 141         printf("direct\n");
 142
 143         // now print the coordinates
 144
 145         for(i=0;i<x;i++) {
 146                 for(j=0;j<y;j++) {
 147                         for(k=0;k<z;k++) {
 148
 149         // first atom (all types)
 150         r.x=i;
 151         r.y=j;
 152         r.z=k;
 153
 154         strcpy(fixstr,"T T T");
 155         if(((r.x==0)||(r.y==0)||(r.z==0))&foa)
 156                 strcpy(fixstr,"F F F");
 157         printf(" %.5f %.5f %.5f %s\n",r.x/x,r.y/y,r.z/z,fixstr);
 158         cnt+=1;
 159
 160         // second atom (type 1)
 161         if(type=='1') {
 162                 v3_add(&h,&r,&(o[0]));
 163                 strcpy(fixstr,"T T T");
 164                 if(((h.x==0)||(h.y==0)||(h.z==0))&foa)
 165                         strcpy(fixstr,"F F F");
 166                 printf(" %.5f %.5f %.5f T T T\n",h.x/x,h.y/y,h.z/z);
 167                 cnt+=1;
 168         }
 169
 170         // face centered atoms (type 2)
 171         if(type=='2') {
 172                 for(l=0;l<3;l++) {
 173                         v3_add(&h,&r,&(o[l]));
 174                         strcpy(fixstr,"T T T");
 175                         if(((h.x==0)||(h.y==0)||(h.z==0))&foa)
 176                                 strcpy(fixstr,"F F F");
 177                         printf(" %.5f %.5f %.5f T T T\n",h.x/x,h.y/y,h.z/z);
 178                         cnt+=1;
 179                 }
 180         }
 181
 182                         }
 183                 }
 184         }
 185
 186         // second fcc lattice
 187         if(fccdia=='1') {
 188
 189         for(i=0;i<x;i++) {
 190                 for(j=0;j<y;j++) {
 191                         for(k=0;k<z;k++) {
 192
 193         // first atom (all types)
 194         r.x=i;
 195         r.y=j;
 196         r.z=k;
 197
 198         // add the diagonal
 199         v3_add(&r,&r,&dia);
 200
 201         strcpy(fixstr,"T T T");
 202         if(((r.x==0)||(r.y==0)||(r.z==0))&foa)
 203                 strcpy(fixstr,"F F F");
 204         printf(" %.5f %.5f %.5f T T T\n",r.x/x,r.y/y,r.z/z);
 205         cnt+=1;
 206
 207         // second atom (type 1)
 208         if(type=='1') {
 209                 v3_add(&h,&r,&(o[0]));
 210                 strcpy(fixstr,"T T T");
 211                 if(((h.x==0)||(h.y==0)||(h.z==0))&foa)
 212                         strcpy(fixstr,"F F F");
 213                 printf(" %.5f %.5f %.5f T T T\n",h.x/x,h.y/y,h.z/z);
 214                 cnt+=1;
 215         }
 216
 217         // face centered atoms (type 2)
 218         if(type=='2') {
 219                 for(l=0;l<3;l++) {
 220                         v3_add(&h,&r,&(o[l]));
 221                         strcpy(fixstr,"T T T");
 222                         if(((h.x==0)||(h.y==0)||(h.z==0))&foa)
 223                                 strcpy(fixstr,"F F F");
 224                         printf(" %.5f %.5f %.5f T T T\n",h.x/x,h.y/y,h.z/z);
 225                         cnt+=1;
 226                 }
 227         }
 228
 229                         }
 230                 }
 231         }
 232
 233
 234         }
 235
 236
 237         if(estimated!=cnt) {
 238                 printf("\nWARNING! counted %d ions and estimated %d ions\n\n",
 239                        cnt,estimated);
 240         }
 241
 242         return 0;
 243 }