oho I got it. Thank you very much .
On Thu, Sep 30, 2021 at 1:14 AM Paolo Giannozzi
wrote:
> On Wed, Sep 29, 2021 at 7:30 PM Peshal Karki wrote:
>
>> My real problem is whether I specified the Wyckoff position correctly or
>> not in my input file
>>
>
> the W
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 wrote:
> I suggest to make or get a CIF file and than use some of the WEB CIF-QE
> convertores
>
> e.g.
>
> https://www.materialscl
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
> wrote:
>
>> Dear Users,
>> I am having trouble constructing an input file using the Wyckoff position
>> and
the input file. My
input file is attached below.
Thank you.
Best regards,
Peshal Karki
Graduate Student
Department of Physics and Astronomy
Clemson University
scf.in
Description: Binary data
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users
(ecutwfc and
> hence ecutrho), conv_thr, k mesh, and mixing_beta. Usually, I ignore
> this warning and should not cause a problem if it is not present in the
> last step of the scf calculation.
>
> Best,
> Hari Paudyal
>
> On Thu, Nov 12, 2020 at 3:28 PM Peshal Karki
&g
c_bands: 2 eigenvalues not converged
Please help me. What should I do ?
I have attached the nscf input file with cg diagonalisation.
Thank you.
With regards
Peshal Karki
nscf.in
Description: Binary data
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