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

[Paolo Giannozzi]

It's your specification of lattice parameters, notably celldm(4)=-0.5, that
is wrong. Please read the input documentation for ibrav and celldm and
provide sensible input lattice parameters.


On Wed, Sep 29, 2021 at 7:30 PM Peshal Karki <pkarki at g.clemson.edu> wrote:

> 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
>>> _______________________________________________
>>> 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
>
> _______________________________________________
> 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210929/4d71afc3/attachment.html>