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" | \