#!/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 }'`
-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" }'