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

[Peshal Karki]

oho I got it. Thank you very much .

On Thu, Sep 30, 2021 at 1:14 AM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> On Wed, Sep 29, 2021 at 7:30 PM Peshal Karki <pkarki at g.clemson.edu> wrote:
>
>> My real problem is whether  I specified the Wyckoff position correctly or
>> not in my input file
>>
>
> the Wyckoff positions are correctly specified, lattice parameters are not
>
> P.
>
>
>
>> 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
>>>> _______________________________________________
>>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>>>> users mailing list users at lists.quantum-espresso.org
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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
>>
>> _______________________________________________
>> 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
>
>
>
> --
> 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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