From 98df942a2412e6ace72ae221f2e967f24bba7108 Mon Sep 17 00:00:00 2001 From: hackbard Date: Tue, 12 Jul 2011 10:34:00 +0200 Subject: [PATCH] energy updates --- vasp_tools/e_coh | 2 +- vasp_tools/e_f_tersoff | 22 ++++++++++++++++ vasp_tools/e_fc | 47 ++++++++++++++++++++++++++++++++++ vasp_tools/e_fc_tersoff | 53 +++++++++++++++++++++++++++++++++++++++ vasp_tools/e_form_tersoff | 35 ++++++++++++++++++++++++++ 5 files changed, 158 insertions(+), 1 deletion(-) create mode 100755 vasp_tools/e_f_tersoff create mode 100755 vasp_tools/e_fc create mode 100755 vasp_tools/e_fc_tersoff create mode 100755 vasp_tools/e_form_tersoff diff --git a/vasp_tools/e_coh b/vasp_tools/e_coh index 44adfd9..f32283f 100755 --- a/vasp_tools/e_coh +++ b/vasp_tools/e_coh @@ -61,7 +61,7 @@ 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 | $sicnt | $ccnt | $free_si | $free_c <-" echo $energy $total | \ awk '{ print " total e: " $1 " eV, per atom: " $1/$2 " eV"}' echo "$energy $sicnt $ccnt $free_si $free_c" | \ diff --git a/vasp_tools/e_f_tersoff b/vasp_tools/e_f_tersoff new file mode 100755 index 0000000..ef75640 --- /dev/null +++ b/vasp_tools/e_f_tersoff @@ -0,0 +1,22 @@ +#!/bin/bash + +ready=`grep General\ timing $1/OUTCAR | awk '{ print $1 }'` + +default="plain_si_2333_nosym_sp plain_sic_2333_nosym_sp" + +test=`echo $1 | awk -F_ '{ print $3 }'` + +if [ -d plain_si_${test}_nosym_sp ]; then + [ -d plain_sic_${test}_nosym_sp ] && \ + default="plain_si_${test}_nosym_sp plain_sic_${test}_nosym_sp" +fi + +if [ "$ready" = "General" ]; then + echo "$i seems to be finisched ..." + echo "reference: $default" +#./e_form_tersoff plain_si_2333_nosym_sp plain_sic_2333_nosym_sp $1 +./e_form_tersoff $default $1 +else + echo "$i not yet finished ..." +fi + diff --git a/vasp_tools/e_fc b/vasp_tools/e_fc new file mode 100755 index 0000000..af24d00 --- /dev/null +++ b/vasp_tools/e_fc @@ -0,0 +1,47 @@ +#!/bin/bash + +ready=`grep General\ timing $1/OUTCAR | awk '{ print $1 }'` + +if [ "$ready" = "General" ]; then + echo "$i seems to be finisched ..." + +e=`./e_form plain_si_2333_nosym_sp plain_c_2333_nosym_sp $1 | grep M2 | \ + awk '{ print $4 }'` +echo "E_f = $e" + +ec100=3.15438 +r=`echo $e $ec100 $ec100 | awk '{ print $1-$2-$3 }'` +echo "C 100: $r" + +ec110=3.59738 +r=`echo $e $ec100 $ec110 | awk '{ print $1-$2-$3 }'` +echo "C 110: $r" + +ecsub=1.38891 +r=`echo $e $ec100 $ecsub | awk '{ print $1-$2-$3 }'` +echo "C sub: $r" + +ecbc=4.09638 +r=`echo $e $ec100 $ecbc | awk '{ print $1-$2-$3 }'` +echo "C bc: $r" + +esvac=3.62905 +r=`echo $e $ec100 $esvac | awk '{ print $1-$2-$3 }'` +echo "Si vac: $r" + +es110=3.38999 +r=`echo $e $ec100 $es110 | awk '{ print $1-$2-$3 }'` +echo "Si 110: $r" + +estet=3.76899 +r=`echo $e $ec100 $estet | awk '{ print $1-$2-$3 }'` +echo "Si tet: $r" + +eshex=3.41999 +r=`echo $e $ec100 $eshex | awk '{ print $1-$2-$3 }'` +echo "Si hex: $r" + +else + echo "$i not yet finished ..." +fi + diff --git a/vasp_tools/e_fc_tersoff b/vasp_tools/e_fc_tersoff new file mode 100755 index 0000000..4e8b74c --- /dev/null +++ b/vasp_tools/e_fc_tersoff @@ -0,0 +1,53 @@ +#!/bin/bash + +ready=`grep General\ timing $1/OUTCAR | awk '{ print $1 }'` + +if [ "$ready" = "General" ]; then + echo "$i seems to be finisched ..." + +e=`./e_form_tersoff plain_si_2333_nosym_sp plain_sic_2333_nosym_sp $1 | grep M2 | \ + awk '{ print $4 }'` +echo "E_f = $e" + +ec100=3.72027 +r=`echo $e $ec100 $ec100 | awk '{ print $1-$2-$3 }'` +echo "C 100: $r" + +ec110=4.16327 +r=`echo $e $ec100 $ec110 | awk '{ print $1-$2-$3 }'` +echo "C 110: $r" + +ecsub=1.9548 +r=`echo $e $ec100 $ecsub | awk '{ print $1-$2-$3 }'` +echo "C sub: $r" + +ecbc=4.66227 +r=`echo $e $ec100 $ecbc | awk '{ print $1-$2-$3 }'` +echo "C bc: $r" + +esvac=3.62905 +r=`echo $e $ec100 $esvac | awk '{ print $1-$2-$3 }'` +echo "Si vac: $r" + +es110=3.38999 +r=`echo $e $ec100 $es110 | awk '{ print $1-$2-$3 }'` +echo "Si 110: $r" + +estet=3.76899 +r=`echo $e $ec100 $estet | awk '{ print $1-$2-$3 }'` +echo "Si tet: $r" + +eshex=3.41999 +r=`echo $e $ec100 $eshex | awk '{ print $1-$2-$3 }'` +echo "Si hex: $r" + +r=`echo $e $es110 $ecsub | awk '{ print $1-$2-$3 }'` +echo "Si 110 and C sub: $r" + +r=`echo $e $estet $ecsub | awk '{ print $1-$2-$3 }'` +echo "Si tet and C sub: $r" + +else + echo "$i not yet finished ..." +fi + diff --git a/vasp_tools/e_form_tersoff b/vasp_tools/e_form_tersoff new file mode 100755 index 0000000..9cbb5d2 --- /dev/null +++ b/vasp_tools/e_form_tersoff @@ -0,0 +1,35 @@ +#!/bin/bash + + +if [ $# = 2 ]; then + +echo "unsupported ..." + +fi + +if [ $# = 3 ]; then + +echo "Calculation of formation energy (Method 2, two species)" + +e3=`./e_coh $3 | grep cohesive | grep and | awk '{ print $6 }'` +sicnt=`./e_coh $3 | grep ^\ \ Si: | awk '{ print $2 }' | sed 's/,//'` +ccnt=`./e_coh $3 | grep ^\ \ Si: | awk '{ print $4 }' | sed 's/,//'` +et=`echo $e3 $sicnt $ccnt | awk '{ print $1*($2+$3) }'` +echo " Interstitial configuration: `basename $3` -> $et" +e1=`./e_coh $1 | grep cohesive | grep and | awk '{ print $6 }'` +e2=`./e_coh $2 | grep cohesive | grep and | awk '{ print $6 }'` +emuc=`echo $e2 $e1 | awk '{ print 2*$1-$2 }'` +echo " Cohesive energies:" +echo " `basename $1` -> $e1 ($sicnt)" +echo " `basename $2` -> $emuc / $e2 ($ccnt)" + +((count = sicnt + ccnt)) + +#echo "$et $sicnt $e1 $ccnt $emuc" | \ +# awk '{ print " formation energy M2: "$1-$2*$3-$4*$5 " eV" }' +echo "$et $sicnt $e1 $ccnt $e2" | \ + awk '{ print " formation energy M2: "$1-($2-$4)*$3-$4*$5*2 " eV" }' +echo + +fi + -- 2.20.1