[Wien] LAPW0 -- again

[Gavin Abo]

I have created an atom_write.patch and a lapw0.patch based on below, 
which I have added to my collection of other WIEN2k 24.1 patches at 
[1].  Should there be any changes made to how I implemented them in the 
patch files, feel free to let me know.

[1] https://github.com/gsabo/WIEN2k-Patches/tree/master/24.1

Kind Regards,

Gavin
WIEN2k user

On 7/11/2025 7:29 AM, Peter Blaha wrote:
> 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
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