[Wien] blank struct file
HK
kleinke at uwaterloo.ca
Thu May 13 01:06:30 CEST 2010
Mohit,
can't help you there, but I have exactly the same problem with a
struct file (Mo3Sb7), which I used 2 years ago with the pre-compiled
linux executables.
Now with ifort/mkl, x symmetry (compiled fine thanks to Peter's and
Gerhard's hints) does the same to me, to be precise, the "copy
struct_st" option empties the struct file except for its first four
lines. This doesn't happen all the time, for example the TiC example
is ok. Kind of, because x symmetry can't "DETERMINE LOCAL ROTATION
MATRIX", which it should for this NaCl structure.
On the same machine, the version compiled with gfortran/goto runs
fine. Including Mo3Sb7, TiC, and the local rotation matrices.
If somebody wants to have a look, I am copying the files below.
Holger
[All with wien2k_9.2]
I) TiC.outputs
1) ifort
For Ti:
pointgroup is m3m (pos. iatnr!!)
axes should be: any
z-rotation vector: 0.0000 0.0000 1.0000
y-rotation vector: 0.0000 0.0000 0.0000 0
WARNING !!! DET(CB)=0
COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
For C:
pointgroup is m3m (pos. iatnr!!)
axes should be: any
z-rotation vector: 0.0000 0.0000 1.0000
y-rotation vector: 1.0000 0.0000 0.0000 0
WARNING !!! DET(CB)=0
COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
2) gfortran
For Ti:
pointgroup is m3m (pos. iatnr!!)
axes should be: any
z-rotation vector: 0.0000 0.0000 1.0000
y-rotation vector: 0.0000 0.0000 0.0000 0 (same vectors as above)
LOCAL ROT MATRIX: NEW OLD
1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000
****** IATNR IN STRUCT_ST CHANGED TO A POSITIVE NUMBER ******
For C:
pointgroup is m3m (pos. iatnr!!)
axes should be: any
z-rotation vector: 0.0000 0.0000 1.0000
y-rotation vector: 0.0000 0.0000 0.0000 0 (different y vector)
WARNING: LOCAL ROTATION MATRIX CHANGED
LOCAL ROT MATRIX: NEW OLD
1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
II) Mo3Sb7.outputs
1) ifort
pointgroup is 4mm (neg. iatnr!!)
axes should be: 4 || z, m n y
z-rotation vector: 1.0000 0.0000 0.0000
y-rotation vector: 0.0000 1.0000 0.0000 2
WARNING !!! DET(CB)=0
COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
z-rotation vector: 1.0000 0.0000 0.0000
y-rotation vector: 0.0000 1.0000 1.0000 2
WARNING !!! DET(CB)=0
COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
z-rotation vector: 1.0000 0.0000 0.0000
y-rotation vector: 0.0000 -1.0000 1.0000 2
WARNING !!! DET(CB)=0
COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
z-rotation vector: 1.0000 0.0000 0.0000
y-rotation vector: 0.0000 0.0000 1.0000 2
WARNING !!! DET(CB)=0
COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
and end of file
-> struct:
Mo3Sb7
B LATTICE,NONEQUIV.ATOMS: 3229_Im-3m
MODE OF CALC=RELA unit=ang
18.063899 18.063899 18.063899 90.000000 90.000000 90.000000
(that's it)
2) gfortran
pointgroup is 4mm (neg. iatnr!!)
axes should be: 4 || z, m n y
z-rotation vector: 1.0000 0.0000 0.0000
y-rotation vector: 0.0000 1.0000 0.0000 2
WARNING: LOCAL ROTATION MATRIX CHANGED
LOCAL ROT MATRIX: NEW OLD
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
-> struct:
Mo3Sb7
B LATTICE,NONEQUIV.ATOMS: 3229_Im-3m
MODE OF CALC=RELA unit=ang
18.063899 18.063899 18.063899 90.000000 90.000000
90.000000
ATOM -1: X=0.34320000 Y=0.00000000 Z=0.00000000
MULT= 6 ISPLIT=-2
-1: X=0.65680000 Y=0.00000000 Z=0.00000000
-1: X=0.00000000 Y=0.34320000 Z=0.00000000
-1: X=0.00000000 Y=0.65680000 Z=0.00000000
-1: X=0.00000000 Y=0.00000000 Z=0.34320000
-1: X=0.00000000 Y=0.00000000 Z=0.65680000
Mo1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 42.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -2: X=0.25000000 Y=0.00000000 Z=0.50000000
MULT= 6 ISPLIT=-2
-2: X=0.75000000 Y=0.00000000 Z=0.50000000
-2: X=0.00000000 Y=0.25000000 Z=0.50000000
-2: X=0.00000000 Y=0.75000000 Z=0.50000000
-2: X=0.50000000 Y=0.00000000 Z=0.25000000
-2: X=0.50000000 Y=0.00000000 Z=0.75000000
Sb1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 51.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
ATOM -3: X=0.16220000 Y=0.16220000 Z=0.16220000
MULT= 8 ISPLIT= 4
-3: X=0.83780000 Y=0.83780000 Z=0.83780000
-3: X=0.83780000 Y=0.16220000 Z=0.16220000
-3: X=0.16220000 Y=0.83780000 Z=0.83780000
-3: X=0.83780000 Y=0.83780000 Z=0.16220000
-3: X=0.16220000 Y=0.16220000 Z=0.83780000
-3: X=0.16220000 Y=0.83780000 Z=0.16220000
-3: X=0.83780000 Y=0.16220000 Z=0.83780000
Sb2 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 51.0
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503
48 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
1
0-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
2
1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
3
0-1 0 0.00000000
0 0-1 0.00000000
1 0 0 0.00000000
4
0 0-1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
5
0 0-1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
6
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
7
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
8
-1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
9
0 1 0 0.00000000
0 0-1 0.00000000
1 0 0 0.00000000
10
0 0 1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
11
0 0 1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
12
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
13
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
14
0 0-1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
15
0 0-1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
16
1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
17
0-1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
18
0-1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
19
1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
20
0 0-1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
21
0 0-1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
22
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
23
0-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
24
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
25
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
26
0 0 1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
27
0 0 1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
28
-1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
29
0 1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
30
0 1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
31
-1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
32
0 0 1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
33
0 0 1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
34
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
35
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
36
0 0-1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
37
0 0-1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
38
0-1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
39
1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
40
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
41
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
42
0 0 1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
43
0 0 1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
44
0 1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
45
-1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
46
0 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
47
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
48
More information about the Wien
mailing list