Now you send another error message and problem.
How should I know whats going on.
You need to supply both, the error message AND the corresponding struct file.
In WIEN2k_11 there is an additional "check" of your struct file, which was not
available in
earlier versions. I believe, your struct fi
Dear Prof. Blaha and users,
I have checked the struct files and repeated the calculation in
different new directories, and the same error keeps on existing. The
scf0 file looks like:
[urko at lcpxdf 015]$ more 015.scf0
-
:ITE001: 1. ITERATION
-
:W
No, you did not read my reply correctly.
I was saying that even with your distorted struct file (0.15) I do NOT get a
rotdef error.
Furthermore, in your first email you sent the following error message:
>> > 'ROTDEF' - no symmetry operation found.
>> > 'ROTDEF' - for jatom, index 2 4
>> > 'R
Dear Prof. Blaha, thank you very much for your answer.
The error in case.output0 appears only for the structure with a
distortion of 0.15 (the second structure). The warnings in nn and
sgroup take place because the structure has not actually symmetry
Cmc21, but Fmm2. To do the initializati
Well, you seem to trick WIEN's symmetry anyway, at least none of the programs
nn and sgroup "pass" your struct files
without error.
Anyway, if one knows what one does, this can still be ok. The problem is, I
cannot verify your error message
> 'ROTDEF' - no symmetry operation found.
> 'ROTDEF'
Dear wien2k users,
I am trying to do a frozen phonon calculation in SBN (SrBi2Nb2Ta9).
When I try to calculate energies of the system with distortions
proportional to the (polar) mode gm5, some problems appear. To perform
the initialization I apply the high symmetry system (I4/mmm) a very
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