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added free energies of Si and C for 650 eV cut-off energy
[physik/posic.git]
/
vasp_tools
/
e_form
diff --git
a/vasp_tools/e_form
b/vasp_tools/e_form
index
5786621
..
dadc46c
100755
(executable)
--- a/
vasp_tools/e_form
+++ b/
vasp_tools/e_form
@@
-1,6
+1,6
@@
#!/bin/bash
#!/bin/bash
-echo "##
`basename $2` - `basename $1`
##"
+echo "##
## `basename $2` # `basename $1` ##
##"
e1=`./e_coh $1 | grep cohesive | awk '{ print $5 }'`
e2=`./e_coh $2 | grep cohesive | awk '{ print $5 }'`
e1=`./e_coh $1 | grep cohesive | awk '{ print $5 }'`
e2=`./e_coh $2 | grep cohesive | awk '{ print $5 }'`
@@
-9,5
+9,3
@@
count=`./e_coh $2 | grep total\: | awk '{ print $6 }'`
echo "$e1 $e2 $count" | \
awk '{ print "formation energy: "($2-$1)*$3 " eV" }'
echo "$e1 $e2 $count" | \
awk '{ print "formation energy: "($2-$1)*$3 " eV" }'
-echo
-