Dear Tone Kokalj,
Thank You very much
Sincerely Aziz Fall
On Sun, Nov 4, 2018 at 5:02 AM Tone Kokalj wrote:
> Dear Aziz
>
> Note that xcrysden is not able to parse "crystal_sg" coordinates in the
> pw.x input file. Do a "dry" pw.x run on your input and then visualize
> the output instead.
>
>
Dear Aziz
Note that xcrysden is not able to parse "crystal_sg" coordinates in the
pw.x input file. Do a "dry" pw.x run on your input and then visualize
the output instead.
Best regards, Tone
--
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
(tel: +386-1-477-3523 // fax: +386-1-251-938
Dear Pietro Davide Delugas
Thank you very much for your kind reply. I tried running the input file you
sent me using xcrysden, but I get a weird error saying that the
line = CR 3A 0.4
At line 328 of file pwi2xsf.f
Fortran runtime error: Bad real number in item 1 of list input
I have tried re-
Dear Aziz
you can use the CIF file coordinates directly using the crystal_sg
format for the coordinates in atomic positions, and specify the
space_group number in the system namelist ( please look at the input
documentation ).
This information is all contained in the CIF file. You were als
Dear Quantum Espresso team,
I am a researcher from the University of Michigan Ann Arbor. I am still
fairly new to Quantum Espresso. I have been recently trying to run a band
structure calculation of CrI3. The first step I took was to write the scf
input file for CrI3 and plug in all of the cell pa
