[Wien] Error while doing AFM calculation

[413119008 at nitt.edu]

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
> 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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>>