Hi,I am quite new to Quantum Espresso (QE). Forgive me if these questions are covered in places that I haven’t yet found.I have optimized an ionic crystal with a total magnetization. The attached scf calculation gave the result of the last step of the vc-relax calculation. I think the pseudo-
Dear users,
Hello to every one.
I am trying to calculate the work function.
After doing scf calculation successfully, I did pp.x with the
following input file:
&inputpp
prefix='Al100',
outdir='/home/mohaddeseh/tmp',
plot_num=11
filplot='Al100.pot',
/
&plot
iflag=3,
output_format=3
/
Hi Thomas,
I am using indeed 6.2 compiled with the new xml, I should have checked the
bugs first... since it is on the cluster I cannot re-compile but I will
forward the information to the cluster people!
Thank you for bringing this to my attention, this is *really* good to know!
Best,
Chris
On
Dear Christoph,
which version of QE are you using? Was it compiled with the old XML
format or the new one?
The new XML format had a bug in the way the input related to the dipole
correction was saved.
This was solved about a month ago:
https://gitlab.com/QEF/q-e/commit/81a946e15b80972f629c88e
Dear Dr. Giovanni,
Thank you very much for your response. Apologies... if the mail is received
multiple times.
I think my earlier mail has not reached to the forum due to exceeded
attachment size limit.
Here, I am sending the mail again with the images of graphene system,
Bandstructure and DOS, as
Dear all,
I am (again...) fighting with the dipole correction. I have a system
consisting of Ag and MgO centered in the cell around z=0.5
ATOMIC_POSITIONS (crystal)
Ag 0.0 0.0 0.323271580
Ag 0.0 0.5 0.385512833
Mg -0.0 0.
Dear experts,
My question is about the reason of appearance the linear dispersion in the
band structure of graphene and other Dirac materials and also some other
materials like phosphorene.
Does it have any well-defined reason? Or maybe it is something accidental!
In graphene, the linear band ar