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3 methods of calculating interstitial formation energies
[physik/posic.git]
/
calc_delta_e
diff --git
a/calc_delta_e
b/calc_delta_e
index
9c5ecda
..
bde20da
100755
(executable)
--- a/
calc_delta_e
+++ b/
calc_delta_e
@@
-1,9
+1,14
@@
#!/bin/bash
#!/bin/bash
+# change these settings:
+atom_cnt=1000
+inj_time=10.00
+
e0=`grep ^0 $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 $4 }'`
+e1=`grep ^${inj_time} $1/energy | awk '{ print $4 }'`
+e2=`tail -n 1 $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 $e2 $atom_cnt" | \
+ #awk '{ print ($3*($4+1))-($4*$1)" eV" }'
+ awk '{ print ($3*($4+1))-(($4+1)*$1)" eV" }'
+ #awk '{ print ($3-$1)*$4" eV" }'