[Wien] Fe3O4 run scf ROTDEF error
Riyajul Islam
riyajul80 at gmail.com
Thu May 10 06:29:28 CEST 2018
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> 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] im Auftrag von
> Riyajul Islam [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:ri
> yajul80 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:g
> sabo 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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