Dear Mark :
I want to optimize my system , so I according to your "Optimize
NOTEs"
For a Hexagonal system, at constant volume V0, I want to MIN u for
a series od c/a ratios
*.job :
foreach i (
\
5-9_coa___9.0 \
5-9_coa___8.0 \
)
cp $i.struct 5-9.struct
min_lapw -j "run_lapw -I -fc 1 -renorm -i
40"
set stat =
$status
if ($stat)
then
echo "ERROR status in"
$i
exit
1
endif
save_lapw -d MIN
$i
# save_lapw -f -d XXX
$i
end
BUT each time after first scf, it STOP! because NN error, I find
the :FOR is so big:
5-9_1.scf::FOR001: 1.ATOM 153.522 0.000 0.000
-153.522
5-9_1.scf::FOR002: 2.ATOM 684.928 0.000 0.000
-684.928
5-9_1.scf::FOR001: 1.ATOM 153.080 0.000 0.000
-153.080
5-9_1.scf::FOR002: 2.ATOM 684.736 0.000 0.000
-684.736
5-9_1.scf::FOR001: 1.ATOM 152.892 0.000 0.000
-152.892
5-9_1.scf::FOR002: 2.ATOM 684.566 0.000 0.000
-684.566
5-9_1.scf::FOR001: 1.ATOM 37670.628 0.001 0.002
37670.628
5-9_1.scf::FOR002: 2.ATOM 3699.055 0.000 0.000
-3699.055
Isn't some mistake in my *.job file?
the appendix is *.struct file
Thanks!
----------------------------------------------------------------------------
Guan Pengfei, Ph. D
Inst.f. Physics, Tsinghua U, Beijing, China
Phone: +86-010-6218-2756 Mobile: +86-138-1060-9671
Email: miracle.fei at gmail.com
WWW: http://www.phys.tsinghua.edu.cn
--------------------------------------------------------------------------
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YN-1.22
H 2 186 P63mc
RELA
7.428955 7.428955 9.788391 90.000000 90.000000120.000000
ATOM -1: X=0.33333333 Y=0.66666667 Z=0.00000000
MULT= 2 ISPLIT= 4
-1: X=0.66666667 Y=0.33333334 Z=0.50000000
N NPT= 781 R0=.000100000 RMT= 1.80000 Z: 7.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.33333333 Y=0.66666667 Z=0.45720000
MULT= 2 ISPLIT= 4
-2: X=0.66666667 Y=0.33333334 Z=0.95720000
Y NPT= 781 R0=.000050000 RMT= 2.20000 Z: 39.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
24 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.0000000
-1 1 0 0.0000000
0 0-1 0.0000000
1
-1 1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
2
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
3
-1 1 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
4
0-1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
5
0 1 0 0.0000000
-1 1 0 0.0000000
0 0-1 0.0000000
6
0-1 0 0.0000000
1-1 0 0.0000000
0 0 1 0.0000000
7
0 1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
8
1-1 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
9
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
10
1-1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
11
1 0 0 0.0000000
1-1 0 0.0000000
0 0 1 0.0000000
12
0 1 0 0.0000000
-1 1 0 0.0000000
0 0 1 0.5000000
13
0-1 0 0.0000000
1-1 0 0.0000000
0 0-1 0.5000000
14
-1 1 0 0.0000000
0 1 0 0.0000000
0 0-1 0.5000000
15
-1 0 0 0.0000000
-1 1 0 0.0000000
0 0 1 0.5000000
16
0 1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.5000000
17
0-1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.5000000
18
1-1 0 0.0000000
0-1 0 0.0000000
0 0 1 0.5000000
19
1 0 0 0.0000000
0 1 0 0.0000000
0 0-1 0.5000000
20
-1 1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.5000000
21
-1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.5000000
22
1-1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.5000000
23
1 0 0 0.0000000
1-1 0 0.0000000
0 0-1 0.5000000
24
-------------- next part --------------
YN-1.22
H 2 186 P63mc
RELA
7.406166 7.406166 9.848720 90.000000 90.000000120.000000
ATOM -1: X=0.33333333 Y=0.66666667 Z=0.00000000
MULT= 2 ISPLIT= 4
-1: X=0.66666667 Y=0.33333334 Z=0.50000000
N NPT= 781 R0=.000100000 RMT= 1.80000 Z: 7.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.33333333 Y=0.66666667 Z=0.45220000
MULT= 2 ISPLIT= 4
-2: X=0.66666667 Y=0.33333334 Z=0.95220000
Y NPT= 781 R0=.000050000 RMT= 2.20000 Z: 39.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
24 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.0000000
-1 1 0 0.0000000
0 0-1 0.0000000
1
-1 1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
2
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
3
-1 1 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
4
0-1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
5
0 1 0 0.0000000
-1 1 0 0.0000000
0 0-1 0.0000000
6
0-1 0 0.0000000
1-1 0 0.0000000
0 0 1 0.0000000
7
0 1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
8
1-1 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
9
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
10
1-1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
11
1 0 0 0.0000000
1-1 0 0.0000000
0 0 1 0.0000000
12
0 1 0 0.0000000
-1 1 0 0.0000000
0 0 1 0.5000000
13
0-1 0 0.0000000
1-1 0 0.0000000
0 0-1 0.5000000
14
-1 1 0 0.0000000
0 1 0 0.0000000
0 0-1 0.5000000
15
-1 0 0 0.0000000
-1 1 0 0.0000000
0 0 1 0.5000000
16
0 1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.5000000
17
0-1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.5000000
18
1-1 0 0.0000000
0-1 0 0.0000000
0 0 1 0.5000000
19
1 0 0 0.0000000
0 1 0 0.0000000
0 0-1 0.5000000
20
-1 1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.5000000
21
-1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.5000000
22
1-1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.5000000
23
1 0 0 0.0000000
1-1 0 0.0000000
0 0-1 0.5000000
24