total energies printed out too
authorhackbard <hackbard@sage.physik.uni-augsburg.de>
Thu, 10 Sep 2009 06:34:25 +0000 (08:34 +0200)
committerhackbard <hackbard@sage.physik.uni-augsburg.de>
Thu, 10 Sep 2009 06:34:25 +0000 (08:34 +0200)
vasp_tools/e_coh

index 6d8a107..44adfd9 100755 (executable)
@@ -65,9 +65,9 @@ echo "  Si correction: $free_si eV, C correction: $free_c eV"
 echo $energy $total | \
        awk '{ print "  total e: " $1 " eV, per atom: " $1/$2 " eV"}'
 echo "$energy $sicnt $ccnt $free_si $free_c" | \
-       awk '{ print "  cohesive energy (Si and C): " ($1-$2*$4-$3*$5)/($2+$3) " eV" }'
+       awk '{ print "  cohesive energy (Si and C): " ($1-$2*$4-$3*$5)/($2+$3) " eV, " $1-$2*$4-$3*$5 " eV" }'
 echo "$energy $sicnt $free_c" | \
-       awk '{ print "  cohesive energy (C only): " ($1-$2*$3)/$2 " eV" }'
+       awk '{ print "  cohesive energy (C only): " ($1-$2*$3)/$2 " eV, " $1-$2*$3 " eV" }'
 #echo "$energy $total $free_si_250" | \
 #      awk '{ print "  cohesive energy (Si only 250): " ($1-$2*$3)/$2 " eV" }'
 #echo "$energy $sicnt $free_c_650" | \