hi dear users
I'm doing pxcond.x with QE in order to calculate the transmission
characteristic. after scf for lead and scat region, i done pwcond.x and my
input file is as follow:
&inputcond
outdir='/home/qchem/farideh/third/CO-on-X3/transport/out/',
prefixl='lead',
prefixs='scat',
Many thanks again, Lorenzo. I believe I have downloaded ONCV
pseudopotentials from the link in the official QE site
(https://github.com/pipidog/ONCVPSP). It might be outdated, at least
psedopotential files in it have no version number.
> The latest version of
> SG15 pseudopotentials can be dow
Dear MV,
you can find the tests for the SG15 pseudos on the SSSP pseudopotentials
page - I checked the Fe, and it doesn't have any ghosts, at least in the
elemental bulk form.
nicola
On 29/09/2020 12:59, mkondrin wrote:
On 29.09.2020 14:15, Lorenzo Paulatto wrot
On 29.09.2020 14:15, Lorenzo Paulatto wrote:
Thank you for your exhaustive and enlightening comment. I would
rather stick to the abinit version of ONCV pseudopotentials. I really
don't know which version I am using (at least I haven't managed to
find the version number in the ONCVPSP folders).
Please see https://gitlab.com/QEF/q-e/-/issues/214
On Tue, Sep 29, 2020 at 12:20 PM Mohammad Moaddeli <
mohammad.moadd...@gmail.com> wrote:
> Dear all,
>
> I am trying to compile qe_6.6 using the following config:
>
> ./configure FC=mpif90 CC=mpicc
>
> make.inc file contains:
>
> DFLAGS =
Dear all,
I am trying to compile qe_6.6 using the following config:
./configure FC=mpif90 CC=mpicc
make.inc file contains:
DFLAGS = -D__FFTW -D__MPI -Duse_beef
MPIF90 = mpif90 # --> from apt install mpich
F90 = gfortran
CC = mpicc
F77= gfortr
Thank you for your exhaustive and enlightening comment. I would rather
stick to the abinit version of ONCV pseudopotentials. I really don't
know which version I am using (at least I haven't managed to find the
version number in the ONCVPSP folders). The zip-archive was downloaded 4
December 201
On 29.09.2020 13:30, Lorenzo Paulatto wrote:
*-123.5858-123.5848-123.5814-123.5812-123.5812-123.5812-123.5812
P.S. the "***" mean that there is an eigenvalue more negative than
-999 eV, it is the ghost state which manages to make itself orthogonal
to the repulsive non-local pro
*-123.5858-123.5848-123.5814-123.5812-123.5812-123.5812-123.5812
P.S. the "***" mean that there is an eigenvalue more negative than
-999 eV, it is the ghost state which manages to make itself orthogonal
to the repulsive non-local projectors, to snuggle in the attractive
local
*-123.5858-123.5848-123.5814-123.5812-123.5812-123.5812-123.5812
That is quite obviously a sign of a ghost state of the pseudopotential.
I found a similar one in the sg16-ONCV pseudo of Mn some time ago.
However, the problem was only present with pseudos v 1.1 or 1.2 of the
library
Hi your positions are slightly displaced w.r.t the full symmetric ones.
not that slightly in fact. Using lattice vectors use by pw for ibrav=4
Cr positions should be something like
(1/3,2/3,c) and (2/3,1/3, c)
And I positions
(x, 0, c-z), (1-x, 1-x, c-z), (0,x,c-z)
And
(1-x,0,c+z), (x,x
This occurs as you are running the mpirun command from a directory
different from the directory containing the input file.
You can either:
1. Make sure you are in the same directory as the input file when you run
the mpirun command. That is run `cd PATH` (where PATH is the directory
containing the
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