29 lines
752 B
Plaintext
29 lines
752 B
Plaintext
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#!/bin/csh
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if ( ! -e berry ) then
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mkdir berry
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endif
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cd berry
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if ( x$1 != "x-ex" ) then
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source ~/.ezvasp.rc
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cp -f ../str_relax.out str_hint.out
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runstruct_vasp -nr -w vasp_berry.wrap
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cp -f INCAR INCAR.berry
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grep -i -v -e LBERRY -e NPPSTR -e DIPOL INCAR.berry > INCAR
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$* $VASPCMD >& vaspc.out
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foreach axis ( 1 2 3 )
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runstruct_vasp -nr -w vasp_berry.wrap
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echo IGPAR = $axis >> INCAR
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$* $VASPCMD >& vasp${axis}.out
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cp -f OUTCAR OUTCAR_berry_$axis
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end
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endif
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set volume=`getvalue "volume of cell" < OUTCAR | tail -n -1`
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grep '<R>' OUTCAR_berry_? | getlines -bt 'Berry-Phase' 'ionic' | grep electron | sed 's/,//g' | awk '{x+=$4; y+=$5; z+=$6}; END {s=1.602176e-19*1e20/'$volume'; printf "%7.4f %7.4f %7.4f\n",s*x,s*y,s*z;}' >! ../dipol.out
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