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[physik/posic.git]
/
calc_delta_e
diff --git
a/calc_delta_e
b/calc_delta_e
index
9c5ecda
..
4ff46fb
100755
(executable)
--- a/
calc_delta_e
+++ b/
calc_delta_e
@@
-1,9
+1,9
@@
#!/bin/bash
#!/bin/bash
+file=`ls $1/atomic_conf_* | tail -1`
+atom_cnt=`grep '# \[P\]' $file | awk '{ print $3 }'`
e0=`grep ^0 $1/energy | awk '{ print $4 }'`
e1=`tail -n 1 $1/energy | awk '{ print $4 }'`
e0=`grep ^0 $1/energy | awk '{ print $4 }'`
e1=`tail -n 1 $1/energy | awk '{ print $4 }'`
-ev=`grep ^19.000 $1/energy | awk '{ print $4 }'`
-en=`grep ^20.000 $1/energy | awk '{ print $4 }'`
-echo "$e0 $e1 $
2 $ev $en
" | \
- awk '{ print
$5*($3+1)-$4*$3-($2*($3+1)-$1*$3)
" eV" }'
+echo "$e0 $e1 $
atom_cnt
" | \
+ awk '{ print
($2-$1)*$3
" eV" }'