Hi Tarak,
At least I see some similarity in the spin-down DOS between these two
plots. Are these two calculations done at the same level? For e.g. smearing?
You can try one more calculation using "occupations = 'tetrahedra'" (in
your nscf calculation), so that you do not have to define the smeari
Dear Prof. Husak Michal.
Thanks for your reply. I did had a discussion about applying dispersion
correction in those carbide and initially the DFT-D3 is applied. However a
colleague with much more experience suggested otherwise. Also there are a few
papers using PBE without DFT-D3 to calculate
It this a really functional file ?
tstress= ture
**
This can not work - tstress= .true.
I do not see any dispersion correction with PBE functional usage + cell
parameter relaxation ...
This usually give nonsense cell parameters ...
Michal Husak
UCT Prague
_
Dear QE expert/user/developer,
I am trying to relax some structures of rocksalt structure high entropy
carbides. Convergence test was done and the it works fine for single cell (all
of 9 types of carbides) and some super cell calculation (up to 60 atoms,6 type
of atoms include C). However when
On Mon, Dec 13, 2021 at 1:21 PM Gang Yang wrote:
i doubt that it was running np copies of the same process.
>
At the beginning of the calculation the code prints out how it is running
on how many processors.
Just open the output file and have a look.
So, my question is that does ph.x support s
Dear QE team and users:
I am doing phonon dynamics calculation using QE V6.8 in my personal laptop. I
installed openmpi 4.1.1 and QE V6.8(QE based on intel compiler using intel mkl
library) .
after PWscf calculation, when i try to carry on " mpirun np 6
ph..ph.out" . i found the ph.x calc
Dear Community members,
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The simplest way is to adapt one of the many post-processing codes that
read the data directory of QE and do something else. In the
soon-to-be-released 7.0 version, there is a new file "PP/src/pw2gt.f90"
that produces a highly readable output.
Paolo
On Sat, Dec 11, 2021 at 6:34 AM Yifan Zhou via
