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 <[email protected]> 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/[email protected]/msg21334.html > <https://urldefense.com/v3/__https://www.mail-archive.com/[email protected]/msg21334.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dZxBCLGkQ$> > > So you will probably want to try the newer 21.1 version. If the error > still happens in 21.1 and it is not from a setup issue (case.struct or > init_lapw) then perhaps it could be caused by computer hardware differences > (e.g., RAM, storage space, etc.) or a compiler difference. Some of the > older ifort versions of Parallel Studio compilers caused data issues > because of a memory leak [1] or I/O problems [2]. > > I haven't heard any issues from WIEN2k compiled with ifort versions of > oneAPI but have not used it myself as I have been using gfortran. > > [1] > https://www.mail-archive.com/[email protected]/msg19050.html > <https://urldefense.com/v3/__https://www.mail-archive.com/[email protected]/msg19050.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dbowohj1g$> > [2] > https://www.mail-archive.com/[email protected]/msg16588.html > <https://urldefense.com/v3/__https://www.mail-archive.com/[email protected]/msg16588.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dYj-2S8qg$> > > _______________________________________________ > Wien mailing list > [email protected] > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dZZDT5JUQ$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/[email protected]/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7daVfOWv3Q$ >
_______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
