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tool to visualize the kohn-sham levels
[physik/posic.git]
/
run
diff --git
a/run
b/run
index
67d6d73
..
657e6fb
100755
(executable)
--- a/
run
+++ b/
run
@@
-8,10
+8,21
@@
fi
if [ "$?" == "0" ]; then
#./perms
if [ "$1" ] ; then
if [ "$?" == "0" ]; then
#./perms
if [ "$1" ] ; then
+ # whole simulation cell
#./visualize -w 640 -h 480 -d $1
#./visualize -w 640 -h 480 -d $1
- #./visualize -w 640 -h 480 -d $1 -nll -2.4 -2.4 -2.4 -fur 3.8 3.8 3.8 -b -2.03 -2.03 -2.03 3.39 3.39 3.39 -r 0.6 -c 1.5 -15.0 1.5 -B 0.1
+
+ # center unit cell
+ ./visualize -w 640 -h 480 -d $1 \
+ -nll -0.56 -0.56 -0.56 -fur 0.56 0.56 0.56 \
+ -b -0.5 -0.5 -0.5 0.5 0.5 0.5 \
+ -c -0.2 -2.0 0.6 -L 0 0 -0.1 \
+ -r 0.6 -B 0.1
+
+ # old rasmol
#rasmol -32 -nodisplay < $1/visualize.scr > /dev/null 2>&1
#rasmol -32 -nodisplay < $1/visualize.scr > /dev/null 2>&1
- #./ppm2avi $1
+ ./ppm2avi $1
+
+ # copy config and main prog
cp -v sic.c $1/sic.c
cp -v config.h $1/config.h
fi
cp -v sic.c $1/sic.c
cp -v config.h $1/config.h
fi