Hi Apoorv,
You can use external code for vcneb like Uspex-9.4.4 in interface with QE.
(In my opinion it does not make lots of sense to study photoisomerization with
ground state dft, i would rather think of post hf methods to explore pes of the
first excited state(s))
Anyhow could you please s
Sorry for not being clearer, the 'excited' state in our case is actually
a metastable state, i.e. a stable state on its own that has undergone
photoisomerisation via broadband light.
I figured there wasn't variable cell neb. I thought to simply average
the cell parameters and use them to condu
Hello,
I have a situation related to the reading of virtual atoms pseudopotentials
in QE.
I am trying to obtain the orbital projected band structure of InGaAs with a
virtual and As atoms.
I calculated the virtual atom with 3 set of pseudopotentials.
1. The pseudopotentials:
Generated using Fritz-
Some time ago there was a project of variable-cell NEB, but it went
nowhere. Anyway: here the problem is not variable-cell NEB but a NEB
between an initial configuration in the ground state and a final one in the
excited state, if I understand correctly. This is just plain impossible.
Paolo
On F
On Fri, Sep 6, 2019 at 3:45 PM Aritz Leonardo
wrote:
> *they do not match and I don't understand it. Is this related to the fact
> that evc.dat was saved to disk in a |k+G| moduli order? *
>
it was saved to disk in a way that does not depend upon the parallelization
geometry, not in straight |k+
Dear Xiaoqin Huang,
this is likely a "out of memory" issue. It would be of help if you could:
1) run your input with verbosity = 'high', or better
2) try a (much!) smaller input such that the memory footprint reduces
from the one reported in your output (28.50 GB) to less than 10 GB. Or
even bet
Dear Paolo
Thank you very much for the reply and it is obvious that I was confused.
On the other hand, I have just realized that in q-e6.4, the structure of
the "outdir" folder has changed. The list of folders with each K-point
that used to contain evc.dat, gkvectors.dat and eigenvalues files
Dear Matteo,Can I use LDA+U method for a study of CeO2 clusters?Or, I need compute the value of U for every size of CeO2 cluster? 06.09.2019, 17:58, "Matteo Cococcioni" :Dear Rohit, you could compute the value of U, for example using the linear-response, DFPT-based hp.x code now included in QE. In
Dear Apoorv Jain
AFAIK, variable cell NEB is not implemented in QE (yet).
HTH
Giuseppe
"A. Jain" ha scritto:
Hi All,
I would like to conduct an neb study on my system (ruthenium based
crystals) where photoisomerisation takes place. We would like to
investigate the mechanism of photoiso
Dear all,
I would like to calculate the effect of charge doping on the lattice constant
of a 2d metallic material.
According to the manual, we can do this by changing the keywords "tot_charge"
to add or remove charges from the neutral system. The excess charge in perfect
single layer 2d materi
Dear Rohit,
you could compute the value of U, for example using the linear-response,
DFPT-based hp.x code now included in QE. In the directory HP you will find
several examples on how to do that. Details about the implementation can be
found in PRB 98, 085127 (2018), arXiv:1805.01805v1 and referen
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