[Wien] Error while doing AFM calculation

[Laurence Marks]

We might be confusing this.

My suggestion: do a standard ferromagnetic calculation of the conventional
cell. Straight PBE for this and AFM will be horribly wrong for the 4f
(metallic), but will give you a starting point. You will have to learn how
to use -eece or +U

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Thu, Sep 16, 2021, 07:29 Gavin Abo <gabo13279 at gmail.com> wrote:

> Correction below as some text was missing.
>
> If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices
> (thus your R-3m might be effected by it).
>
> The fix might have been the
>
> SRC_lapw1: coors.f
>
> seen under VERSION_21: 10.4.2021 on the updates page:
>
> http://susi.theochem.tuwien.ac.at/reg_user/updates/
> <https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/reg_user/updates/__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dYrOSnhJw$>
>
> If you are using gfortran to compile WIEN2k, I also have the nn patch for
> WIEN2k 21.1 at:
>
> https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1
> <https://urldefense.com/v3/__https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dZzk9K64A$>
>
> A read your P1 struct file ran fine with WIEN2k 21.1:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html
> <https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dZxBCLGkQ$>
>
> So you will probably want to try the newer 21.1 version.  If the error
> still happens in 21.1 and it is not from a setup issue (case.struct or
> init_lapw) then perhaps it could be caused by computer hardware differences
> (e.g., RAM, storage space, etc.) or a compiler difference.  Some of the
> older ifort versions of Parallel Studio compilers caused data issues
> because of a memory leak [1] or I/O problems [2].
>
> I haven't heard any issues from WIEN2k compiled with ifort versions of
> oneAPI but have not used it myself as I have been using gfortran.
>
> [1]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html
> <https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dbowohj1g$>
> [2]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html
> <https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dYj-2S8qg$>
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