[Wien] Fe3O4 run scf ROTDEF error

Fecher, Gerhard fecher at uni-mainz.de
Thu May 10 14:43:01 CEST 2018 

Then you are doing something wrong, that I do not know

(It works on my computer without problems)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Riyajul Islam [riyajul80 at gmail.com]
Gesendet: Donnerstag, 10. Mai 2018 06:29
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Fe3O4 run scf ROTDEF error

I had a case.struct_st file, so i deleted it and then initialized SO. But I am getting the same error. There was no warning regarding space group also.

On 9 May 2018 at 20:30, Fecher, Gerhard <fecher at uni-mainz.de<mailto:fecher at uni-mainz.de>> wrote:
maybe it is the setup (choice of origin) of space group 227

use sgroup and accept (!) the new structure,
then initialize SO as usual

be sure that you have only a  case.struct and not any case.struct_st files in your directory

(principally you can start from the struct you did send, maybe it causes some warning about a wrong spacegroup symbol)


Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>] im Auftrag von Riyajul Islam [riyajul80 at gmail.com<mailto:riyajul80 at gmail.com>]
Gesendet: Mittwoch, 9. Mai 2018 15:01
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Fe3O4 run scf ROTDEF error

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<mailto:riyajul80 at gmail.com><mailto:riyajul80 at gmail.com<mailto: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<mailto:gsabo at crimson.ua.edu><mailto:gsabo at crimson.ua.edu<mailto: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/wien@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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