[Wien] Fe3O4 run scf ROTDEF error
Riyajul Islam
riyajul80 at gmail.com
Wed May 9 15:01:52 CEST 2018
Here I am attaching my case.struct and case.outputs files. I have checked
but did not find anything. I will be grateful if someone can go through
these files and point out the problems.
Fe3O4 s-o calc. M|| 0.00 0.00
1.00
F 3
227_
RELA
15.866141 15.866141 15.866141 90.000000 90.000000
90.000000
ATOM -1: X=0.24450000 Y=0.24450000 Z=0.24450000
MULT= 8 ISPLIT= 8
-1: X=0.75550000 Y=0.75550000 Z=0.75550000
-1: X=0.75550000 Y=0.49450000 Z=0.49450000
-1: X=0.24450000 Y=0.00550000 Z=0.00550000
-1: X=0.00550000 Y=0.00550000 Z=0.24450000
-1: X=0.49450000 Y=0.49450000 Z=0.75550000
-1: X=0.49450000 Y=0.75550000 Z=0.49450000
-1: X=0.00550000 Y=0.24450000 Z=0.00550000
O NPT= 781 R0=.000100000 RMT= 1.68000 Z:
8.00000
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 4 ISPLIT= 8
-2: X=0.00000000 Y=0.25000000 Z=0.25000000
-2: X=0.25000000 Y=0.25000000 Z=0.00000000
-2: X=0.25000000 Y=0.00000000 Z=0.25000000
Fe NPT= 781 R0=.000050000 RMT= 1.89000 Z:
26.00000
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -3: X=0.37500000 Y=0.37500000 Z=0.37500000
MULT= 2 ISPLIT=-2
-3: X=0.62500000 Y=0.62500000 Z=0.62500000
Fe NPT= 781 R0=.000050000 RMT= 1.89000 Z:
26.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
16 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
1 A 1 so. oper. type orig. index
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
2 A 12
0-1 0 0.75000000
1 0 0 0.00000000
0 0-1 0.75000000
3 A 15
1 0 0 0.75000000
0 1 0 0.75000000
0 0-1 0.00000000
4 A 18
0 1 0 0.00000000
-1 0 0 0.75000000
0 0-1 0.75000000
5 A 22
-1 0 0 0.75000000
0-1 0 0.75000000
0 0 1 0.00000000
6 A 33
0 1 0 0.75000000
-1 0 0 0.00000000
0 0 1 0.75000000
7 A 36
0-1 0 0.00000000
1 0 0 0.75000000
0 0 1 0.75000000
8 A 45
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
9 B 3
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
10 B 10
-1 0 0 0.00000000
0 1 0 0.75000000
0 0 1 0.75000000
11 B 13
1 0 0 0.00000000
0-1 0 0.75000000
0 0-1 0.75000000
12 B 14
-1 0 0 0.75000000
0 1 0 0.00000000
0 0-1 0.75000000
13 B 19
0 1 0 0.75000000
1 0 0 0.75000000
0 0-1 0.00000000
14 B 28
1 0 0 0.75000000
0-1 0 0.00000000
0 0 1 0.75000000
15 B 32
0-1 0 0.75000000
-1 0 0 0.75000000
0 0 1 0.00000000
16 B 43
On 9 May 2018 at 16:38, Riyajul Islam <riyajul80 at gmail.com> wrote:
> Here I am attaching my case.struct and case.outputs files. I have checked
> but did not find anything. I will be grateful if someone can go through
> these files and point out the problems.
>
> Thanking you
> Riyajul Islam
>
> On 9 May 2018 at 09:10, Gavin Abo <gsabo at crimson.ua.edu> wrote:
>
>> Just to repeat some things that have been said before:
>>
>> Probably something wrong with the struct file [
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at
>> /msg07816.html ].
>>
>> Did the original struct file make it through init_lapw okay [
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at
>> /msg12073.html , https://www.mail-archive.com/w
>> ien at zeus.theochem.tuwien.ac.at/msg12074.html ]? If during initso_lapw
>> you had it run "x symmetso", did it make it through symmetso okay (no
>> error/warnings and checked case.outsymso {similar to how case.outputs is
>> checked for "x symmetry" (e.g., view TiC.outputs example on page 18 in
>> WIEN2k 17.1 usersguide [ http://susi.theochem.tuwien.ac
>> .at/reg_user/textbooks/usersguide.pdf ])})?
>> On 5/8/2018 7:21 AM, Riyajul Islam wrote:
>>
>> Dear WIEN2K users,
>> I am running wien version 17.1 with operating system Centos7. I was
>> trying to run scf for spin orbit coupling of Fe3O4 and I am getting an
>> ROTDEF error in lapw0.error. I have used CIF input. I am posting the
>> error file below.
>>
>> 'ROTDEF' - no symmetry operation found.
>> 'ROTDEF' - for jatom, index 3 9
>> 'ROTDEF' - atomposition of jatom 0.2552000 0.2552000 0.2552000
>> 'ROTDEF' - atomposition of index 0.7448000 0.5052000 0.5052000
>>
>> Please help me with this issue.
>>
>> Thanking you
>> Riyajul Islam
>>
>>
>> _______________________________________________
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>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>>
>>
>
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