Hi,
I encountered a strange error that I wanted to report in case it affects
current development, in which an scf calculation fails in the nightly
development (#19173) but succeeds in 5.1.2. Both are compiled on a
multi-core linux desktop.
When noncollinear calculation is specified, and a potenti
Dear All
I want to know that is there any website to have WC pseudopotentials
(PAW or Ultrasoft) except for PSLibrary of THEOS?
Regards
Mojtaba Mirseraji
Ph.D. Candidate
Theoretical Condensed Matter Physics
Arak Univ.
I.R.IRAN
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Pw_forum mailing list
Dear All
I want to run some jobs (like that scf.in, scf2.in, scf3.in and ...)
subsequently and without wasting the time. How to do it? which command
should I write?
e.g. :
mpiexec -n 8 ./pw.x scf1.out ;
mpiexec -n 8 ./pw.x scf2.out ;
mpiexec -n 8 ./pw.x scf3.out ;
mpiexec -n 8 ./pw.x scf4.out
Dear All
When I relax BaTiO3 by WC Pseudopotentials of THEOS (PSLibrary), I
have the problem of "diagonalization (ZHEGV*) failed". (Espresso
4.3.2)
help me please
Relax input file:
&CONTROL
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
Dear All
How to optimize the BaTiO3 tetragonal structure?
Because when I use minimum energy and zero pressure, I face to very
different lattice parameters (celldm(1) and celldm(3)) in comparison
to experiment and even DFT calculations!!! I used
PZ/PW91/PBE/PBESOL but all of them were different
Dear Éric Germaneau,
I use TB09 to calculate the gap of black phosphorus. I read some paper of
using mBJ and
they showed good results in agreement with experimental results. They used PAW
with mBj using
VASP soferware, thus, I want to make it come true in QE.
Truely
PL Gong
>
Dear Juliana
They should be, afaik.
Have you tried with a simple system?
HTH
Giuseppe
On Wednesday, April 08, 2015 06:48:09 PM Juliana Morbec wrote:
> Dear All.
>
> I would like to know, please, if hybrid functionals (HSE or PBE0) are
> implemented in vc-relax calculations.
>
> Thank you,
>
>
Dear Juliana, there is at least a partial implementation of stress
calculations but I am not sure if it has been ever tested properly.
Cheers
Layla
2015-04-08 20:48 UTC+02:00, Juliana Morbec :
> Dear All.
>
> I would like to know, please, if hybrid functionals (HSE or PBE0) are
> implemented in
Some PP will work some won't.
Do everything go well using other GGA or LDA functionals?
What do you want to use TB09 for ? and Why?
It's very tricky to use it you know.
On 04/09/2015 02:46 PM, plgong wrote:
Dear Éric Germaneau,
I used your input file (Si.pbe-rrkj.UPF) to do a test, but it r
