https://nanosurf.fzu.cz/wiki/ 2026-04-21T15:43:32+0200 https://nanosurf.fzu.cz/wiki/ https://nanosurf.fzu.cz/wiki/lib/tpl/dokuwiki/images/favicon.ico text/html 2011-02-18T13:13:00+0200 Anonymous (anonymous@undisclosed.example.com) https://nanosurf.fzu.cz/wiki/doku.php?id=scripts:modxyz&rev=1298031180&do=diff usage * Copy wf2state to bin directory * copy particular cel.lvs into same directory as your *.xyz file * run with *.xyz file name as 1st parameter and shift by lattice vectors da, db, dc, example: modxyz scan.xyz 0.5 0.5 0.0 * script generate text/html 2011-02-18T13:13:00+0200 Anonymous (anonymous@undisclosed.example.com) https://nanosurf.fzu.cz/wiki/doku.php?id=scripts:v2xyz&rev=1298031180&do=diff usage * Copy v2xyz and xv2xyz to bin directory * make sure that you have particular POTCAR in the direscotry with your CONTCAR or XDATCAR * run v2xyz in the directory with CONTCAR and POTCAR to make CONTCAR.xyz * run xv2xyz in the directory with CONTCAR and XDATCAR to make answer.xyz movie text/html 2011-02-18T13:13:00+0200 Anonymous (anonymous@undisclosed.example.com) https://nanosurf.fzu.cz/wiki/doku.php?id=scripts:wf2state&rev=1298031180&do=diff usage * Copy wf2state to bin directory * run with *wf* file name as parameter, example: wf2state 006_450.wf1 * script generate 006_450.wf1_state file wf2state: #! /bin/bash input=$1 #input="006_450.wf1" output=$input"_state" n=`awk '(NR==3){print $1}' $input` rc=`awk '(NR==4){print $1}' $input` dx=`awk -v rc=$rc -v n=$n 'BEGIN{print (rc/n)}'` lines=`cat $input | wc -l` echo $lines $n $rc $dx cat $input | tr D e > temp awk -v lines=$lines -v dx=$dx 'BEGIN{x=0} (NR>5){ x=x+dx; …