[Wien] irrep and sg 204

[Peter Blaha]

Hi,

I can confirm the problem.

I could also trace it down in the code of Clas Persson. However, when I 
fix it, it fails another internal test and stops.

However, if I then remove the stop, it runs through and even prints 
proper ?? irreps for each eigenvalue, so I tend to believe it is ok.

While I understand the first bug in the code (which I could fix) and I'm 
pretty sure that my fix is correct, so far I've not been able to fix the 
second problem (internal checking), since I do not understand how he 
calculates these JIJ arrays.

By neglecting this check, it looks ok though.

Please replace the 2 attached subroutines in SRC_irrep.

Regards

On 05/07/2015 11:51 AM, torsten weissbach wrote:
> Dear Colleagues,
>
> my question regards the Irrep program. I am interested in a
> representation analysis at Gamma point for a symmorphic space group (no.
> 204). The point group is identified as Th, but then the program crashes
> saying "trsym:cannot find class". The calculation is just PBE.
>
> I use Wien2k 14.2 for this.
>
> The crystal structure of CoSb3 (for cif2struct)
>
> ---cosb3.txt---
>
> a
> 0 0 0
> 9.0385 9.0385 9.0385 90 90 90
> 'Im-3'
> 'Co'
> 0.2500 0.2500 0.2500
> 'Sb'
> 0.0000 0.1579 0.3354
>
> ---------------
>
> Can you help me with that?
>
> Best Regards,
> Torsten
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------
-------------- next part --------------
A non-text attachment was scrubbed...
Name: classe.f
Type: text/x-fortran
Size: 8984 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150507/463c76e6/attachment.f>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: trsyma.f
Type: text/x-fortran
Size: 5527 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150507/463c76e6/attachment-0001.f>