[Wien] (no subject)
saurabh samant
saurabhsamant9 at gmail.com
Thu Apr 25 12:12:13 CEST 2013
On 4/25/13, Lyudmila Dobysheva <lyuka17 at mail.ru> wrote:
> 25.04.2013 10:45, saurabh samant wrote:
>> On 4/25/13, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
>>> During init_lapw the program symmetry should write a new structfile
>>> case.struct_st which contains the symmetry operations.
>>> init_lapw should copy this new struct file to case.struct and thus you
>>> should have it.
>
>> But there is
>> another struct_st file which did show 48 symmetry operations as
>> pointed out by Prof. Cottenier. And I think this is the complete
>> structure file which is used for further calculations by computer. I
>> am sending this file. Nevertheless the problem remains same.--
>
> This new file case.struct_st is o'k, and it should work. My guess is
> that in initialization it was yet not copied to case.struct
>
> Make a fresh directory with only the new struct file with the correct
> name, repeat initialization, and if there will be errors - make a new
> letter with all details and diagnostic again.
>
> Best wishes
> Lyudmila Dobysheva
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Dear Prof. Blaha & Wien2k users,
The whole confusion about symmetry operations started because I
thought a file named case.structii to be the main structure file which
I have sent earlier. I should have looked into case.struct file which
is there and it contains the symmetry operations which I am attaching
next.
znal2o4
F LATTICE,NONEQUIV.ATOMS: 3227_Fd-3m
MODE OF CALC=RELA unit=ang
15.289969 15.289969 15.289969 90.000000 90.000000 90.000000
ATOM 1: X=0.12500000 Y=0.12500000 Z=0.12500000
MULT= 2 ISPLIT= 2
1: X=0.87500000 Y=0.87500000 Z=0.87500000
Zn NPT= 781 R0=0.00005000 RMT= 2.4000 Z: 30.0
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=0.50000000 Z=0.50000000
MULT= 4 ISPLIT= 4
-2: X=0.50000000 Y=0.75000000 Z=0.75000000
-2: X=0.75000000 Y=0.75000000 Z=0.50000000
-2: X=0.75000000 Y=0.50000000 Z=0.75000000
Al NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 13.0
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503
ATOM -3: X=0.26540000 Y=0.26540000 Z=0.26540000
MULT= 8 ISPLIT= 4
-3: X=0.73460000 Y=0.73460000 Z=0.73460000
-3: X=0.73460000 Y=0.51540000 Z=0.51540000
-3: X=0.26540000 Y=0.98460000 Z=0.98460000
-3: X=0.98460000 Y=0.98460000 Z=0.26540000
-3: X=0.51540000 Y=0.51540000 Z=0.73460000
-3: X=0.51540000 Y=0.73460000 Z=0.51540000
-3: X=0.98460000 Y=0.26540000 Z=0.98460000
O NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 8.0
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
-1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
2
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
3
0 0-1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
4
0-1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
5
0 0-1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
6
0 0 1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
7
0 1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
8
0 0 1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
9
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
10
1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
11
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
12
-1 0 0 0.00000000
0 1 0 0.75000000
0 0 1 0.75000000
13
1 0 0 0.00000000
0-1 0 0.75000000
0 0-1 0.75000000
14
0-1 0 0.75000000
1 0 0 0.00000000
0 0-1 0.75000000
15
1 0 0 0.00000000
0 0-1 0.75000000
0-1 0 0.75000000
16
0 0-1 0.75000000
1 0 0 0.00000000
0-1 0 0.75000000
17
1 0 0 0.75000000
0 1 0 0.75000000
0 0-1 0.00000000
18
-1 0 0 0.75000000
0 1 0 0.00000000
0 0-1 0.75000000
19
1 0 0 0.75000000
0 0 1 0.75000000
0-1 0 0.00000000
20
-1 0 0 0.75000000
0 0 1 0.00000000
0-1 0 0.75000000
21
0 1 0 0.00000000
-1 0 0 0.75000000
0 0-1 0.75000000
22
0 0 1 0.00000000
-1 0 0 0.75000000
0-1 0 0.75000000
23
0-1 0 0.75000000
0 0-1 0.75000000
1 0 0 0.00000000
24
0 0-1 0.75000000
0-1 0 0.75000000
1 0 0 0.00000000
25
0 0 1 0.75000000
0 1 0 0.75000000
-1 0 0 0.00000000
26
0 1 0 0.75000000
0 0 1 0.75000000
-1 0 0 0.00000000
27
0 1 0 0.75000000
1 0 0 0.75000000
0 0-1 0.00000000
28
0 0 1 0.75000000
1 0 0 0.75000000
0-1 0 0.00000000
29
1 0 0 0.75000000
0 0-1 0.00000000
0 1 0 0.75000000
30
-1 0 0 0.75000000
0 0-1 0.75000000
0 1 0 0.00000000
31
1 0 0 0.75000000
0-1 0 0.00000000
0 0 1 0.75000000
32
-1 0 0 0.75000000
0-1 0 0.75000000
0 0 1 0.00000000
33
0 0 1 0.75000000
-1 0 0 0.00000000
0 1 0 0.75000000
34
0 1 0 0.00000000
0 0-1 0.75000000
-1 0 0 0.75000000
35
0 1 0 0.75000000
-1 0 0 0.00000000
0 0 1 0.75000000
36
0 0 1 0.00000000
0-1 0 0.75000000
-1 0 0 0.75000000
37
0 0-1 0.75000000
0 1 0 0.00000000
-1 0 0 0.75000000
38
0-1 0 0.75000000
0 0 1 0.00000000
-1 0 0 0.75000000
39
0 0-1 0.00000000
0 1 0 0.75000000
1 0 0 0.75000000
40
0-1 0 0.00000000
0 0 1 0.75000000
1 0 0 0.75000000
41
0 0-1 0.75000000
-1 0 0 0.75000000
0 1 0 0.00000000
42
0-1 0 0.75000000
-1 0 0 0.75000000
0 0 1 0.00000000
43
0 0-1 0.00000000
1 0 0 0.75000000
0 1 0 0.75000000
44
0-1 0 0.00000000
1 0 0 0.75000000
0 0 1 0.75000000
45
0 1 0 0.75000000
0 0-1 0.00000000
1 0 0 0.75000000
46
0 0 1 0.75000000
0-1 0 0.00000000
1 0 0 0.75000000
47
-1 0 0 0.00000000
0 0 1 0.75000000
0 1 0 0.75000000
48
But the error remains the same. So I think the problem lies somewhere
else. Plz help to find out.
Thanking you,
Saurabh Samanta
Ph.D. student
NIT Raipur
India.
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