[Wien] Re: Wien digest, Vol 1 #91 - 38 msgs
SENAPATI, Laxmidhar
senapl at berkeley.edu
Wed Feb 9 00:39:15 CET 2005
Hi Stefan,
I was testing with TiC from the example as encounter the same problem with my struct file. Here
is the struct file that I was trying.
Thanks
Lax
TiC
F LATTICE,NONEQUIV.ATOMS: 2 225 Fm-3m
MODE OF CALC=RELA unit=ang
8.442749 8.442749 8.442749 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Ti1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
C 1 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 6.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
48 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1
-1 0 0 0.0000000
0-1 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 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
4
0 0 1 0.0000000
1 0 0 0.0000000
0 1 0 0.0000000
5
0 0 1 0.0000000
-1 0 0 0.0000000
0-1 0 0.0000000
6
0 0-1 0.0000000
-1 0 0 0.0000000
0 1 0 0.0000000
7
0 0-1 0.0000000
1 0 0 0.0000000
0-1 0 0.0000000
8
0 1 0 0.0000000
0 0 1 0.0000000
1 0 0 0.0000000
9
0-1 0 0.0000000
0 0 1 0.0000000
-1 0 0 0.0000000
10
0 1 0 0.0000000
0 0-1 0.0000000
-1 0 0 0.0000000
11
0-1 0 0.0000000
0 0-1 0.0000000
1 0 0 0.0000000
12
0 1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
13
0-1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
14
0 1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
15
0-1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
16
1 0 0 0.0000000
0 0 1 0.0000000
0-1 0 0.0000000
17
-1 0 0 0.0000000
0 0 1 0.0000000
0 1 0 0.0000000
18
-1 0 0 0.0000000
0 0-1 0.0000000
0-1 0 0.0000000
19
1 0 0 0.0000000
0 0-1 0.0000000
0 1 0 0.0000000
20
0 0 1 0.0000000
0 1 0 0.0000000
-1 0 0 0.0000000
21
0 0 1 0.0000000
0-1 0 0.0000000
1 0 0 0.0000000
22
0 0-1 0.0000000
0 1 0 0.0000000
1 0 0 0.0000000
23
0 0-1 0.0000000
0-1 0 0.0000000
-1 0 0 0.0000000
24
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
25
1 0 0 0.0000000
0 1 0 0.0000000
0 0-1 0.0000000
26
1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
27
-1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
28
0 0-1 0.0000000
-1 0 0 0.0000000
0-1 0 0.0000000
29
0 0-1 0.0000000
1 0 0 0.0000000
0 1 0 0.0000000
30
0 0 1 0.0000000
1 0 0 0.0000000
0-1 0 0.0000000
31
0 0 1 0.0000000
-1 0 0 0.0000000
0 1 0 0.0000000
32
0-1 0 0.0000000
0 0-1 0.0000000
-1 0 0 0.0000000
33
0 1 0 0.0000000
0 0-1 0.0000000
1 0 0 0.0000000
34
0-1 0 0.0000000
0 0 1 0.0000000
1 0 0 0.0000000
35
0 1 0 0.0000000
0 0 1 0.0000000
-1 0 0 0.0000000
36
0-1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
37
0 1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
38
0-1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
39
0 1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
40
-1 0 0 0.0000000
0 0-1 0.0000000
0 1 0 0.0000000
41
1 0 0 0.0000000
0 0-1 0.0000000
0-1 0 0.0000000
42
1 0 0 0.0000000
0 0 1 0.0000000
0 1 0 0.0000000
43
-1 0 0 0.0000000
0 0 1 0.0000000
0-1 0 0.0000000
44
0 0-1 0.0000000
0-1 0 0.0000000
1 0 0 0.0000000
45
0 0-1 0.0000000
0 1 0 0.0000000
-1 0 0 0.0000000
46
0 0 1 0.0000000
0-1 0 0.0000000
-1 0 0 0.0000000
47
0 0 1 0.0000000
0 1 0 0.0000000
1 0 0 0.0000000
48
PS: Not only I get the message in my computer I also get the same thing in NCSA machines.
> somehow lstart does not produce case.in2_st, case.in2 and case.in1
> though it produces all other files including optional files and some
> other files such as case.in2_sy and case.in2_ls. Could anyone tell me
> what is the problem with it? Infact there is no error messages for it.
> Infact there is error message when I run dstart( for those missing files).
This indicates an error in symmetry (check case.outputs), which in turn
indicates an error in your case.struct. If you are unable to solve it,
report your case.struct to the mailing list, and tell us what kind of
structure you want to produce.
Stefaan
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