hello
you may have a look at this tutorial.
https://gitlab.com/QEF/materials-for-max-qe2021-online-school/-/archive/master/materials-for-max-qe2021-online-school-master.tar.gz?path=Day-7
Exercise 3 deals with fcc Ni.
Hope it can be useful
Pietro
Da: users per co
Thanks a lot for your replies,
First I have implemented the correction as suggested by prof. Paulatto.
However, when I try to launch a pw.x job the terminal says that
there's no executable with that name! (I checked the path to the pw
folder and the fact that the pw.x file actually exists)
Hi Riccardo
LD_LIBRARY_PATH is an environmental variable which contains the paths where to
look for during execution when dynamical libraries are needed.
So after compilation (which you did smoothly I guess), just locate the file
libmkl_scalapack_lp64.so. Type from shell:
locate libmkl_scalapa
Dear all,
I have a simple question about using "input_dft". Is it possible to use
different input_dft for different types of atoms in a system? In this way, the
system can be accurately described for some reasons.
Regards
Jibiao Li
Department of Materials Science and Engineering
Yangtze
No, definitely not... You cannot use exchange and correlation in an
atom-dependent way.
The only way I can think to introduce local, atomic-like corrections
in QE is to use DFT+U.
HTH
Giuseppe
Quoting Jibiao Li :
Dear all,
I have a simple question about using "input_dft". Is it possib
No, this would make no sense. The density functional is applied to the
total charge density, no to the atoms.
regards
On 17/11/2022 13:56, Jibiao Li wrote:
Dear all,
I have a simple question about using "input_dft". Is it possible to
use different input_dft for different types of atoms in a
I agree, the charge density is the one of the total system, so that from
"input_dft" it is not possible.However, I don't know if it's possible to use
different PPs for different atoms. a PBE(GGA) Pseudo for atom 1 and PZ(LDA)
one for atom 2? I did test this before !
Abdesalem Houari
You can, by setting input_dft, but it is not necessarily a good idea.
You introduce an inconsistency for no specific gain. It is however done
routinely, e.g. for hybrid functional or semi-local VdW corrections when
pseudopotential with the corresponding functional are not available.
cheers
On
On 11/17/22 14:52, Abdeslam Houari via users wrote:
However, I don't know if it's possible to use different PPs for
different atoms. a PBE(GGA) Pseudo for atom 1 and PZ(LDA) one for atom
2? I did test this before !
it is possible to use PPs generated for different XC functionals. The
functi
Dear QE Users and Developers,
I am doing a "relax" calculation using QE-7.1 with "ibrav=0" giving
explicitly
the values for CELL_PARAMETERS.
After the first scf, I get the error message:
ERROR(FoX)
xml_AddAttribute: Invalid character in value
I googled for this message and found the followin
On 11/17/22 11:57, Riccardo Piombo uniroma1 via users wrote:
However, when I try to launch a pw.x job the terminal says that
there's no executable with that name! (I checked the path to the pw
folder and the fact that the pw.x file actually exists)
if the terminal says "there is no executabl
Dear Mahmoud Payami,
> 2022/11/17 23:21、Mahmoud Payami Shabestari via users
> のメール:
>
> After the first scf, I get the error message:
>
> ERROR(FoX)
> xml_AddAttribute: Invalid character in value
Please provide your input file so that we can investigate what is going on.
西館数芽
Kazume NISHI
Hi all,
I'm trying to interpret the m labels in the output files.
For collinear, spin-unpolarized, the projected dos is written PDOS_m. I would
like to confirm that the m here labels real spherical harmonics
https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Real_spherical_harmonics
I
The ordering of spherical harmonics is given in the code documentation,
notably here:
https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html#idm100
Paolo
On 17/11/2022 21:23, Johnson, Miles R. wrote:
Hi all,
I'm trying to interpret the m labels in the output files.
For collinear, spin-unpo
Thank you for the response, but I was asking for clarification on the
documentation. In other words, I read the documentation and I think I'm
interpreting it correctly but I'm looking for confirmation.
Thanks,
Miles
From: Paolo Giannozzi
Sent: Thursday, Novemb
I'd like to add that the order described in the documentation does not apply to
the total angular momentum, only spherical harmonics. It is not clear from the
documentation what the order will be for noncolinear computations with spin
orbit.
Thanks,
Miles Johnson
Applied Physics Phd Candidate
C
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