From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Tue, 12 Jul 2011 08:34:00 +0000 (+0200)
Subject: energy updates
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=98df942a2412e6ace72ae221f2e967f24bba7108;p=physik%2Fposic.git

energy updates
---

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
+