OK
OK I did not understand precisely your initial message.
Indeed my message concerned the isotropic exchange.
If you need to evaluate some kind of anisotropy you indeed must include
spin-orbit.
If the evaluation of your magnetic parameters involves only collinear
configurations (up, dn etc..)
Dear Peshal Karki
I've run into similar situation when I did nscf calculation weeks ago. I also
tried to play with ecutwfc, ecutrho etc, but made no differences. I see
somewhere that diago_david_ndim in ELECTRONS card determines how many planes to
use in diagonalization of the central equation
Dear QE community
I am running a geometry relax job with QE-6.6, compiled with Intel Parallel
Studio 2020 on CentOS7.
When I run the calculation with "mpirun -np 56 -in inputfile > outputfile",
the calculation runs and ends normally.
If I setup parallel diagonalization, e.g. "mpirun -np 56 -n
Hello,
I am looking for specific information about the wfc output files. I would
like to use the output wave functions in my own calculations and I'm
finding the specific data about these files to be sparse or buried. Any
hints on where this information can be found?
Things I need to know inclu
Hi all ...
Before I continue I would like to mentioned I had done the homework on this
topic (checked mail list, studied about 20 related articles, done a few hundred
test calculations by QE and CASTEP) ...
The target of my work is to verify (enhance quality) of X-ray based molecular
crystal
While compiling with gcc/gfortran use -march=native option.
With Intel i guess it is -xHost
This will enable the CPU native instruction.
With Epyc I guess a lot depends on the libraries. With gcc I used openblas
and fftw3. On Ryzen they work great.
HTH,
Carlo
Il giorno lun 16 nov 2020 alle ore 18:
Dear Cyrille,
Thank you for your prompt response. About your first comment, the procedure you
describe using collinear states, please correct me if I am wrong, corresponds
to the exchange calculations in the isotropic Heisenberg Hamiltonian. Or does
it mean instead that could I obtain the anis
On 15/11/2020 21:26, Paolo Giannozzi wrote:
CASTEP uses norm-conserving pseudopotentials only, if I remember
correctly, so the cutoff on the charge density (ecutrho) can be set to
ecutrho=4*ecutwfc.
Not very improtant for QE, but for the record they have ultrasoft -
Chris Pickard coded tho
No. I do no use hyperthreading.
I had checked both OpenMPI and OpenMP - in outup file ...
It shows what I set by the launch and enviromental variable correctly.
If I use more than 4 cores in any way, I get no speed up ...
From: users on behalf of Pietro
Delugas
S
Dear Dorye
Could you be more explicit?
If you want to estimate J exchange parameters from energy differences of
collinear states (using a super cell and various UP and DN configurations) you
do not need any non-collinear calculation.
I you want to use a non-collinear approach with small deviati
Dear community,
I am interested in calculating the CrBr3 J exchange parameters of an
anisotropic Heisenberg Hamiltonian as it is shown in this paper:
https://doi.org/10.1039/C2DT31662E (Equations A16 and A17 on section D in the
appendix)
My idea would be to perform a collinear spin-polarized s
Hi
Are you using hyperthreading ?
If yes, you should try to use only 32 cores. Check the total number of
processors at the beginning of the run.
The program makes an intense usage of the cpus so that hyperthreading is
usually inefficient.
Pietro
Sent from Mail for Windows 10
From: Micha
I had purchased a new PC with 2x 16 core AMD EPYC processors . 64
cores with hyper threading ...
I was hoping my QM programs (Quantum Espresso, CASTEP) will run on the new
system faster, than on my old 4 core i7 Intel machine (8 year old)
To my great surprise, the opposite is almost true :-
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