[Wien] LAPW0 -- again

[Michael Fechtelkord]

Thanks Peter,


so you mean the altering of atom_write.f in SRC_dstart with

write(51,2022) ncom1 and

2022  FORMAT(1x,'LM-max:'1x,I3)


So I will use that.


Thanks again!


Am 11.07.2025 um 15:29 schrieb Peter Blaha:
> No,
> this is not the best solution. There are low symmetries (and a long LM 
> list in case.in2) where NCOM=261 is necessary.
>
> I suggest the fix in dstart as I wrote before.
>
> I will also change the lapw0 code and put lmmaxx=121 (if it was zero), 
> but no longer use NCOM.
>
>> I changed param.inc in SRC_lapw0. I changed the line
>>
>>        PARAMETER          (NCOM=   261) !181
>>
>> to
>>
>>        PARAMETER          (NCOM=   121) !181-- 
> -----------------------------------------------------------------------
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.blaha at tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
> -------------------------------------------------------------------------
>
> _______________________________________________
> 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

-- 
Dr. Michael Fechtelkord

Institut für Geologie, Mineralogie und Geophysik
Ruhr-Universität Bochum
Universitätsstr. 150
D-44780 Bochum

Phone: +49 (234) 32-24380
Fax:  +49 (234) 32-04380
Email: Michael.Fechtelkord at ruhr-uni-bochum.de
Web Page: https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/