From: hackbard Date: Fri, 24 Jul 2009 14:13:45 +0000 (+0200) Subject: read in free taom energy ... X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=44ae028c265998e49dcd400f0688c102148e1675;p=physik%2Fposic.git read in free taom energy ... --- diff --git a/vasp_tools/e_coh b/vasp_tools/e_coh index 284e7c2..6d8a107 100755 --- a/vasp_tools/e_coh +++ b/vasp_tools/e_coh @@ -1,32 +1,79 @@ #!/bin/bash -free_si_250=-0.70036911 -free_si_650=-0.70021403 -free_c_650=-1.3535731 - file=$1 [ -d $1 ] && file=$1/OUTCAR +echo "parsing file $file ..." + sicnt=`grep 'ions per' $file | awk '{ print $5 }'` ccnt=`grep 'ions per' $file | awk '{ print $6 }'` - +[ -z $ccnt ] && ccnt=0 ((total=sicnt+ccnt)) - -echo "parsing file $file ..." echo " Si: $sicnt, C: $ccnt, total: $total" +cutoff=`grep ENCUT $file | awk '{ print $3 }' | awk -F. '{ print $1 }'` +echo " cutoff: $cutoff eV" + +pawpp=`grep POTCAR $file | tail -1 | awk '{ print $2 }'` +if [ "$pawpp" = "PAW_GGA" ]; then + ext=_paw_gga + echo " GGA and PAW" +fi +if [ "$pawpp" = "PAW" ]; then + ext=_paw + echo " LDA and PAW" +fi +if [ "$pawpp" = "US" ]; then + help=`grep GGA $file | grep eV | tail -1 | awk '{ print $1i }'` + if [ -z $help ]; then + ext=_gga + echo " GGA and PP" + else + ext="" + echo " LDA and PP" + fi +fi + cnt=0 tcnt=0 energy=`grep energy\ without $file | tail -1 | awk '{ print $8 }'` +sifile=free_atoms/si_free_${cutoff}${ext}/OUTCAR +cfile=free_atoms/c_free_${cutoff}${ext}/OUTCAR + +if [ ! -f $sifile ]; then + echo + echo "$sifile not found ..." + echo + exit +fi + +if [ ! -f $cfile ]; then + echo + echo "$cfile not found ..." + echo + exit +fi + +free_si=`grep energy\ without $sifile | tail -1 | awk '{ print $8 }'` +free_c=`grep energy\ without $cfile | tail -1 | awk '{ print $8 }'` +echo " Si correction: $free_si eV, C correction: $free_c eV" + + echo $energy $total | \ awk '{ print " total e: " $1 " eV, per atom: " $1/$2 " eV"}' -echo "$energy $total $free_si_250" | \ - awk '{ print " cohesive energy (Si only 250): " ($1-$2*$3)/$2 " eV" }' -echo "$energy $sicnt $ccnt $free_si_650 $free_c_650" | \ - awk '{ print " cohesive energy (Si and C 650): " ($1-$2*$4-$3*$5)/($2+$3) " eV" }' +echo "$energy $sicnt $ccnt $free_si $free_c" | \ + awk '{ print " cohesive energy (Si and C): " ($1-$2*$4-$3*$5)/($2+$3) " eV" }' +echo "$energy $sicnt $free_c" | \ + awk '{ print " cohesive energy (C only): " ($1-$2*$3)/$2 " eV" }' +#echo "$energy $total $free_si_250" | \ +# awk '{ print " cohesive energy (Si only 250): " ($1-$2*$3)/$2 " eV" }' +#echo "$energy $sicnt $free_c_650" | \ +# awk '{ print " cohesive energy (C only 650): " ($1-$2*$3)/($2) " eV" }' +#echo "$energy $sicnt $ccnt $free_si_650 $free_c_650" | \ +# awk '{ print " cohesive energy (Si and C 650): " ($1-$2*$4-$3*$5)/($2+$3) " eV" }' #echo "$energy $total" | \ # awk '{ print " Si:C -> cohesive energy: "$1/$2 " eV" }'