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cleaned partial lattice create + added defect feature, adabted md code +
[physik/posic.git]
/
calc_delta_e
diff --git
a/calc_delta_e
b/calc_delta_e
index
4ff46fb
..
455ce57
100755
(executable)
--- a/
calc_delta_e
+++ b/
calc_delta_e
@@
-2,7
+2,7
@@
file=`ls $1/atomic_conf_* | tail -1`
atom_cnt=`grep '# \[P\]' $file | awk '{ print $3 }'`
file=`ls $1/atomic_conf_* | tail -1`
atom_cnt=`grep '# \[P\]' $file | awk '{ print $3 }'`
-e0=`
grep ^0
$1/energy | awk '{ print $4 }'`
+e0=`
awk 'NR==2'
$1/energy | awk '{ print $4 }'`
e1=`tail -n 1 $1/energy | awk '{ print $4 }'`
echo "$e0 $e1 $atom_cnt" | \
e1=`tail -n 1 $1/energy | awk '{ print $4 }'`
echo "$e0 $e1 $atom_cnt" | \