energy updates

[physik/posic.git] / vasp_tools / e_coh

diff --git a/vasp_tools/e_coh b/vasp_tools/e_coh
index 6d8a107b2c517637f1a2362a713483bc88e09a48..f32283fd9f31c21b02422bd671dd12e495371882 100755 (executable)
--- a/vasp_tools/e_coh
+++ b/vasp_tools/e_coh
@@ -61,13 +61,13 @@ free_si=`grep energy\ without $sifile | tail -1 | awk '{ print $8 }'`
 free_c=`grep energy\ without $cfile | tail -1 | awk '{ print $8 }'`
 echo "  Si correction: $free_si eV, C correction: $free_c eV"
 
-
+#echo "-> $energy | $total | $sicnt | $ccnt | $free_si | $free_c <-"
 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" | \