Dear AllI’m studying perpendicular adsorption of H2 molecule, After relaxing
H2 molecule + Ni5P4 slab , i found that H2 molecule moved away from the surface
by 3 Angstrom, initially it was 1 A far from surface Any explanation for this ?
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This link will I’ll explain dipole correction
https://blog.virtuallab.co.kr/en/2019/10/10/20-dipole-correction-an-offsetting-effect-of-the-artificial-electric-field/
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On Friday, August 28, 2020, 11:35 AM, Yuvam Bhateja wrote:
Hello everyone,
I am new in the
Dear Sara,
I'd suggest checking the following:
1. verify that the serial eigensolver is used (it's written at the
beginning of the output);
2. use the latest version (6.6a1) that will correctly report problems
with memory allocations during the iterative diagonalization.
Could you please also
I am quite sure that restart under normally encountered conditions works,
although I cannot rule out that it may fail in some particular cases.
Apparently the *.wfc files produced by the code when stopping cleanly for
time limit are not there. You should have a look at the output of the
previous ru
Dear Dr. Abbasnejad,
Check the make.inc file:
.
.
MPIF90 =
F90 =
CC =
F77=
All of the compilers should be taken from the same source (I mean intel
parallel studio, not gcc, cc, or gfortran).
Best,
Mohammad
Department of Materials Scie
Thank you very much for your help.
I will learn a little more and will try your suggestion.
Implementing a dipole correction is a little complex and yes I agree with
you that if experts here could help everyone new here regarding this.
I was trying to find the electric potential plot as described
I have been using the same version of the intel compiler + mpif90 until a
few days ago (I just upgraded to 2020.2.254) with no problems.
Intel compiler + mpiifort also works, when properly installed. There is a
report of the same error, see my comments at the end of
https://gitlab.com/QEF/q-e/-/iss
Dipole moment correction is needed when you have a periodic system, because
periodicity can create an artificial electrostatic potential. If you have
your sistem at the bottom of a supercell (periodic system) and the vacuum
space is ubicated at only one side of your system, the periodicity creates
Dear Mohammad,
Thanks alot.
I could compile it by setting the option to "mpif90".
However, after using the "make all" command, I received the following
message and the program stopped working. Any help would be appreciated.
mpif90 -O3 -g -cpp -D__DFTI -D__MPI -D__SCALAPACK -Duse_beef
-I/opt/Sourc
Dear developers and users,
How the potential energy of ions can be estimated in Quantum Espresso? This
value is used in calculation of ion dynamics in molecular dynamic
simulation using cp.x program or in the interface to i-PI software. In the
later case the QE source code is patched, however
i have run the calculation for Raman tensor and have obtained the output
file as given below. But raman tensor given in this output file is not the
same as we see in papers. so how to extract raman tensor for raman active
modes from this output file.
Program PHONON v.6.4.1 starts on 30Aug202
Dear Dr. Abbasnejad,
Try this:
./configure FC=mpiifort --with-scalapack=intel CC=mpiicc MPIF90=mpiifort
F90=mpiifort F77=mpiifort
Best,
Mohammad
Shiraz Uni
On Sun, Aug 30, 2020 at 2:31 PM Mohad Abbasnejad <
mohaddeseh.abbasne...@gmail.com> wrote:
> Dear QE users,
>
> I am trying to install
Dear Mohaddeseh,
> 1. In the NiO examples in the HP folder, there are two Ni atoms, namely NI1
> and Ni2. Fortunately, hubbard parameters are obtained the same for both. But
> for my structure Ti1 and Ti2 and Ti3 have different u values.
If you obtain different U values for Ti1, Ti2, and Ti3,
Dear QE users,
I am trying to install a new version of Quantum ESPRESSO (6.6). However, I
receive the following error message. Any help would be appreciated.
(base) [Mohaddeseh@localhost q-e-qe-6.6]$ ./configure
checking build system type... x86_64-pc-linux-gnu
checking ARCH... x86_64
checking s
Thank you sir for the help.
I actually watched this tutorial.
It was very helpful.
I have a doubt like, in tutorial, he is using a slab which has vacuum on
both sides.
In my case, it has only one side. Do I still need a dipole correction is my
potential surface isn't flat in vacuum?
And if so,
Dear Pietro,
Thank you for your recommendation. I tried to upgrade to QE ver 6.6. It
seemed to work fine.
Regards,
--
*Huynh Thanh-Nam*
Department of Materials Science and Engineering, Chungnam National
University
Yuseong-gu, Daejeon 34134, Korea
Tel: (+82) 010 5719 1521
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