[QE-users] Please help me to construct pw.x input file using space group and Wyckoff positions

[Peshal Karki]

Dear Michal,

Thank you very much. I like the method you suggested.

Best regards,
Peshal Karki

On Wed, Sep 29, 2021 at 2:59 PM Husak Michal <Michal.Husak at vscht.cz> wrote:

> I suggest to make or get a CIF file and than use some of the WEB CIF-QE
> convertores
>
> e.g.
>
> https://www.materialscloud.org/work/tools/qeinputgenerator
>
> This will generate input based on cartesian coordinates not using space
> group ...
>
>
> I can try to investigate the issue, unfortunately I can find free access
> to the CIF anywhere ...
>
>
> Michal
>
>
> ________________________________
> From: users <users-bounces at lists.quantum-espresso.org> on behalf of
> Peshal Karki <pkarki at g.clemson.edu>
> Sent: Tuesday, September 28, 2021 11:05 PM
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Please help me to construct pw.x input file using
> space group and Wyckoff positions
>
> Dear Users,
> I am having trouble constructing an input file using the Wyckoff position
> and space group. I formed an input file using the space group and Wyckoff
> position for FeBiO3 (R3c h (161) ) but it crashed when I ran it. Could you
> please suggest to me where I made mistakes while forming the input file. My
> input file is attached below.
>
> Thank you.
>
> Best regards,
> Peshal Karki
> Graduate Student
> Department of Physics and Astronomy
> Clemson University
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