From: hackbard Date: Wed, 8 Jul 2009 16:47:00 +0000 (+0200) Subject: well, sure, just increment each basis by 1 ... (should work now!) X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=ae95dc386b4b14241eb11637891138ea1ca6b072;p=physik%2Fposic.git 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 --- 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