well, sure, just increment each basis by 1 ... (should work now!)

diff --git a/vasp_tools/create_lattice.c b/vasp_tools/create_lattice.c
index bbcc39e..4b258a0 100644 (file)
--- a/vasp_tools/create_lattice.c
+++ b/vasp_tools/create_lattice.c
@@ -44,7 +44,7 @@
 
 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 o[3];
@@ -113,16 +113,38 @@ int main(int argc,char **argv) {
 
        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)
-       v3_scale(&r,&basis[0],i);
-       v3_scale(&h,&basis[1],j);
-       v3_add(&r,&r,&h);
-       v3_scale(&h,&basis[2],k);
-       v3_add(&r,&r,&h);
+       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;
@@ -155,11 +177,9 @@ int main(int argc,char **argv) {
                        for(k=0;k<z;k++) {
 
        // first atom (all types)
-       v3_scale(&r,&basis[0],i);
-       v3_scale(&h,&basis[1],j);
-       v3_add(&r,&r,&h);
-       v3_scale(&h,&basis[2],k);
-       v3_add(&r,&r,&h);
+       r.x=i;
+       r.y=j;
+       r.z=k;
 
        // add the diagonal
        v3_add(&r,&r,&dia);
@@ -191,7 +211,10 @@ int main(int argc,char **argv) {
        }
 
 
-       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;
 }