ask for help

said belhamra

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Oct 31, 2023, 8:09:43 AM10/31/23

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I want to run TB2J on my computer, but before doing that..., "I have a WiEN2k version 18.2 installed in Ubuntu, and I've only followed the steps on the following page wien2k:wien2wannier:クイックスタート [雑多な記録] (kyoto-u.ac.jp). However, I encountered this error (please see the attached file)."

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SAID BELHAMRA

PhD Student

Materials science and industrial processes

Départment of physics

Laboratory of Solid Physics

Faculty of Sciences, Sidi Mohamed Ben Abdellah University Fez (Morocco)

Email: saidbel...@gmail.com

said.b...@usmba.ac.ma

Said Belhamra (researchgate.net)

Phone: +212 6 60 13 09 58

error.PNG

Xu He

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Oct 31, 2023, 10:43:00 AM10/31/23

to said belhamra, tb...@googlegroups.com

Hello,

This issue is not related to TB2J and you will get better help if you ask to the Wien2K support.

From the error message, it seems to be a bug in the write_inwf script. Perhaps upgrading Wien2K can solve the problem.

Best regards,

HeXu

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said belhamra

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Nov 1, 2023, 9:04:05 PM11/1/23

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please i'm stuck, i used the wannier90 and got files (see attached image), but i can't use the TB2J.
do you have a procedure to follow to use the TB2J step.
thank you very much

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mstsc_2023-11-02_02-02-08.png

Xu He

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Nov 2, 2023, 6:07:36 AM11/2/23

to said belhamra, tb...@googlegroups.com

Hi,

Could you provide more details. What's the command you use to run TB2J, and what are the error messages? And if possible, could you send the Wannier-related files (.win, .wout, .xyz, _hr.dat ) files.

Is this calculation with collinear spin or non-collinear spin? I find only one set of Wannier function files, instead for spin up and spin down each. If this is non-collinear spin calculation it is fine.

Best regards,

HeXu

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said belhamra

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Nov 2, 2023, 9:58:15 AM11/2/23

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I want to do the "wannier90" in wien2k u on "SrVO3" in the case of polarized spin; but I'm stuck (see the errue screen' please help me

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SAID BELHAMRA

Doctorant

Science des matériaux et procédés industriels

Départment of physics

Laboratoire de Physique des Solides

Faculté des Sciences, Université Sidi Mohamed Ben Abdellah Fès (Maroc)

Courriel : Saidbel...@gmail.com

said.b...@usmba.ac.ma

Dit Belhamra (researchgate.net)

Téléphone : +212 6 60 13 09 58

said belhamra

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Nov 2, 2023, 2:24:58 PM11/2/23

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---------- Forwarded message ---------
De : said belhamra <saidbel...@gmail.com>
Date: jeu. 2 nov. 2023 à 19:23
Subject: ask for help
To: rajeev dutt <duttra...@gmail.com>

good evening

thank you for your answers.
i have another problem concerning the use of TB2J with wien2k
here is the problem.

and attached my wienneration calculation file.
and the command i use.

(wann2J.py --spinor --groupby spin --posfile subdir.struct --efermi 0.6313294426 --elements V --prefix_spinor subdir)