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

[Paolo Giannozzi]

Anyway: celldm(1) cannot be so small;  celldm(4)=22/14 is not an allowed
syntax in a namelist

On Tue, Sep 28, 2021 at 11:06 PM Peshal Karki <pkarki at g.clemson.edu> wrote:

> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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