[Wien] Error while doing AFM calculation

[413119008 at nitt.edu]

Yes sir.

Quoting Laurence Marks <laurence.marks at gmail.com>:

> 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
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