[Wien] Error while doing AFM calculation

[Laurence Marks]

Do you have a licence?

On Wed, Sep 22, 2021 at 1:09 PM <413119008 at nitt.edu> wrote:
>
> Let me try sir.So to do AFM calculation may i have to install wien2k
> 21.If so how to do?
> Thanking u in advance
>
> Quoting Laurence Marks <laurence.marks at gmail.com>:
>
> > 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
> > http://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:
> >>
> >> https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/reg_user/updates/__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd-8LhEvGw$
> >> <https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/reg_user/updates/__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dYrOSnhJw$>
> >>
> >> If you are using gfortran to compile WIEN2k, I also have the nn patch for
> >> WIEN2k 21.1 at:
> >>
> >> https://urldefense.com/v3/__https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd8jiMmTMw$
> >> <https://urldefense.com/v3/__https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dZzk9K64A$>
> >>
> >> A read your P1 struct file ran fine with WIEN2k 21.1:
> >>
> >> https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd-f5icwzA$
> >> <https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dZxBCLGkQ$>
> >>
> >> So you will probably want to try the newer 21.1 version.  If the error
> >> still happens in 21.1 and it is not from a setup issue (case.struct or
> >> init_lapw) then perhaps it could be caused by computer hardware differences
> >> (e.g., RAM, storage space, etc.) or a compiler difference.  Some of the
> >> older ifort versions of Parallel Studio compilers caused data issues
> >> because of a memory leak [1] or I/O problems [2].
> >>
> >> I haven't heard any issues from WIEN2k compiled with ifort versions of
> >> oneAPI but have not used it myself as I have been using gfortran.
> >>
> >> [1]
> >> https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd_IzetBSw$
> >> <https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dbowohj1g$>
> >> [2]
> >> https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd__aAvR2g$
> >> <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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> >>
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> >>
>
>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what
nobody else has thought" Albert Szent-Györgyi