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

[Peshal Karki]

I am extremely sorry . I corrected those quantities in the input file and
it is still not working. My real problem is whether  I specified the
Wyckoff position correctly or not in my input file . My new input file is
attached below.

Thank you.

On Wed, Sep 29, 2021 at 1:59 AM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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