I have no experience generating psudopotentials, I would like to know if anyone
has generated a NCPP for In with 3 valence electrons. If so, could you provide
it or explain me how to generate it?
Wilver M.
PhD Student in Physics
University Of Chile
de ZPL, usando DeltaSCF
On 3/4/24 06:20, Wilber Muriel wrote:
"occupations='from_input' " and "occupations='from_input' " and
"occupations='from_input' ".
Well, you only need to set it once. However, note that this option is only
Dear QE users
I am trying to calculate the zpl of a material with defect, as I have read to
do it I need to optimize the geometry in the excited state of interest and
calculate its energy, to do it normally is used the DeltaSCF method, which
constrains the bands occupations.
I understand that
Dear QE users and depeveloper:
I am trying to reproduce the planar average electrostatic potential of In2Se3,
as in figure 3B of the article
https://www.frontiersin.org/articles/10.3389/fchem.2023.1278370/full, but I get
a wrong result. Attached are the input files and the graph I get.
I don't
Dear QE users and depeveloper:
I am trying to reproduce the planar average electrostatic potential of In2Se3,
as in figure 3B of the article
https://www.frontiersin.org/articles/10.3389/fchem.2023.1278370/full, but I get
a wrong result. Attached are the input files and the graph I get.
I don't
Dear,
If any quantum espresso users in the past were able to use the assume_isolated
="2D" option successfully to relax 2D materials, could you tell me what version
of QE you used?
I am trying to perform some calculations using the assume_isolated ="2D"
option, and I have problems relaxing
Dear QE Developers
Note: I apologize for repeating the message. In the previous one the subject
was incomplete.
I am performing a geometric optimization (vc-relax) for a 2D material, using
the option "assume_isolated = '2D' " and "cell_dofree ="2Dxy" " ,
and I noticed that the forces do not con
Dear QE Developers
I am performing a geometric optimization (vc-relax) for a 2D material, using
the option "assume_isolated = '2D' " and "cell_dofree ="2Dxy" " ,
and I noticed that the forces do not converge, after 19 steps the forces have
not changed at all, which is unusual:
Tot
