[Wien] unexpected error in SOC calculations for non spin-polarized case
Microsoft.com team
hammad_tarek at hotmail.com
Mon Sep 7 08:13:53 CEST 2020
Dear Prof. Gavin Abo
Thanks a lot for your kindness.
I will install wien2k_19.1 soon.
Kind regards
Sincerely yours
Tarek Hammad.
Get BlueMail for Android<http://www.bluemail.me/r?b=15997>
On Sep 6, 2020, at 8:52 PM, Gavin Abo <gsabo at crimson.ua.edu<mailto:gsabo at crimson.ua.edu>> wrote:
Also, consider using the latest WIEN2k version (19.2) because many spin orbit (SO) bugs can be seen to have been fixed since the 14.2 version that you are using:
http://susi.theochem.tuwien.ac.at/reg_user/updates/
The WIEN2k 19.2 version also has a user friendly init_so_lapw script that can be ran to automatically generate the case.inso making it less error prone then manually editing the case.inso by hand.
There is a bug fix [1] (or init_so_lapw.patch [2]) needed for WIEN2k 19.2 that fixes cases WITH inversion symmetry when for when init_so_lapw is ran several times.
[1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18801.html
[2] https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1
On 9/5/2020 11:28 AM, Laurence Marks wrote:
Does 001 (no spaces) work - I thought it should be 0 0 1
_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu<http://www.numis.northwestern.edu>
On Sat, Sep 5, 2020, 12:23 Peter Blaha < pblaha at theochem.tuwien.ac.at<mailto:pblaha at theochem.tuwien.ac.at>> wrote:
Your TiC.inso file has 2 errors:
WFFIL
4 0 0 llmax,ipr,kpot
-10 1.5 Emin, Emax
001 h,k,l (direction of magnetization)
2 number of atoms with RLO
1 -2.58 0.002 CONT atom-number, E-param for RLO
2 0.30 0.000 CONT atom-number, E-param for RLO
0 0 number of atoms without SO, atomnumbers
The line for the RLO of the second atom is missing a blank and should read:
2 0.30 0.000 CONT atom-number, E-param for RLO
In addition: It does not make sense to add a RLO for C-p states.
C is a very light element, has no semicore states and the C-2p valence
states are not really "relativistic".
I've never tried it, but it may even lead to a crash.
-------- Weitergeleitete Nachricht --------
Betreff: Re: [Wien] unexpected error in SOC calculations for non
spin-polarized case
Datum: Sat, 5 Sep 2020 19:06:40 +0200
Von: Peter Blaha < pblaha at theochem.tuwien.ac.at<mailto:pblaha at theochem.tuwien.ac.at>>
An: wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>
The error is exactly what it tells you:
The file /home/tarek/TiC/TiC.inso is not correct.
We cannot know what the error is without looking into the file.
Am 05.09.2020 um 18:46 schrieb tarek:
> Dear Wien2k useres / team
>
> I ran scf calculations for non spin-polarized case using wien2k_14.2
> under linux.
>
> I followed exactly the steps predicted on youtube for Prof. Oleg Rubel
> but for unclear reason the scf with -so switch were crushed!!!! and
>
> give me this message:
>
> /usr/local/mpich-1.2.7/bin/mpichversion/hup: Not a directory.
> LAPW0 END
> LAPW1 END
> forrtl: severe (59): list-directed I/O syntax error, unit 5, file
> /home/tarek/TiC/TiC.inso
> Image PC Routine Line Source
> lapwso 0000000000454FE8 Unknown Unknown Unknown
> lapwso 0000000000479641 Unknown Unknown Unknown
> lapwso 000000000041E9C1 init_ 75 init.F
> lapwso 0000000000424392 MAIN__ 185 lapwso.F
> lapwso 0000000000403CDE Unknown Unknown Unknown
> libc.so.6 00002B5857A82F45 Unknown Unknown Unknown
> lapwso 0000000000403BE9 Unknown Unknown Unknown
>
> > stop error
> I have tried to solve this problem by all means but no way.
>
> Would you please help me.
>
> Thanks in advance
>
> Yours sincerely
>
> Tarek Hammad.
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!H6LmVW-IIHXTHqdY_AP7C-DYz_0u9vsH6WND8gBj_Mj5h1WfBf_9Y1cGLHILHJI36Sx23A$
> SEARCH the MAILING-LIST at:
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!H6LmVW-IIHXTHqdY_AP7C-DYz_0u9vsH6WND8gBj_Mj5h1WfBf_9Y1cGLHILHJLe85OsRA$
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at<mailto:blaha at theochem.tuwien.ac.at> WIEN2k: https://urldefense.com/v3/__http://www.wien2k.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!H6LmVW-IIHXTHqdY_AP7C-DYz_0u9vsH6WND8gBj_Mj5h1WfBf_9Y1cGLHILHJIXrDHrKQ$
WWW:
https://urldefense.com/v3/__http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------__;!!Dq0X2DkFhyF93HkjWTBQKhk!H6LmVW-IIHXTHqdY_AP7C-DYz_0u9vsH6WND8gBj_Mj5h1WfBf_9Y1cGLHILHJKUchXoew$
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200907/470117e3/attachment.htm>
More information about the Wien
mailing list