> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
>
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
> Riyajul Islam [riyaju...@gmail.com]
> Gesendet: Donnerstag, 10. Mai 2018 15:58
> An: A Mailing list for WIEN2k users
> Betreff
EN2k users
Betreff: Re: [Wien] Fe3O4 run scf ROTDEF error
I only get errors when i run "run_lapw -so"
lapw0.error
'ROTDEF' - no symmetry operation found.
'ROTDEF' - for jatom, index 3 9
'ROTDEF' - atomposition of jatom 0.2552000 0.2552000 0.2552000
'ROTDEF' - atomposition
versity
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
>
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-
> boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von Riyajul Islam [
> ri
wien.ac.at] im Auftrag von Riyajul
Islam [riyaju...@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
.@zeus.theochem.tuwien.ac.at] im Auftrag von
> Riyajul Islam [riyaju...@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 c
am [riyaju...@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
Fe3O4.outputs
Description: Binary data
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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.
Fe3O4s-o calc. M|| 0.00 0.00
1.00
F3
227_
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 [
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' -
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