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: [email protected]
WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
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