32 lines
719 B
Plaintext
32 lines
719 B
Plaintext
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#!/bin/csh
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foreach file ( OUTCAR.static OUTCAR OUTCAR.relax )
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if ( -e $file ) then
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set mycatfile="cat $file"
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endif
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if ( -e ${file}.gz ) then
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set mycatfile="zcat ${file}.gz"
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endif
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end
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$mycatfile | getlines -bt 'absolut eigen' '-----' | grep -v '\-\-\-' | tail -n +3 |\
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awk '{x=$4; y=$5; z=$6; getline;\
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if ($1!="") {\
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cb=""; vb="";\
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while (1) {\
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getline;\
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if ($1=="") break;\
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if ($3>0.5) {vb=$2;}\
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if ($3<0.5 && cb=="") {cb=$2;}\
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}\
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print x,y,z,vb,cb;\
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}\
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}' >! allk.tmp
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if ( x$1 == "x-k" ) then
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cat allk.tmp
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else
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grep -v '^ *$' allk.tmp | awk 'BEGIN {vb=-10000; cb=10000} {vb=($4>vb ? $4 : vb); cb=($5<cb ? $5 : cb)} END {gap=cb-vb; if (gap<0) {gap=0;} print gap}'
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endif
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