Is PAW+HSE now available in QE 5.2?
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Dhirendra
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Hello,
I am currently running ph.x to calculate quantities related to the
electron-phonon interaction in my system. I've noticed that many output
files are written. I know some of the files are important for later
calculations, such as the .dyn files, but I've noticed that there are also
many
Dear developers,
What is the algorithm that virtual.x uses to generate VCA pseudo
potentials?
Which papers I need to cite when using this tool?
Thank you very much.
Yi Wang
Ph.D candidate at Nanjing University of Science and Technology
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Dear Mostafa Y.
thanks for the useful informations
2015-07-19 5:29 GMT+03:00 Mostafa Youssef :
> Dear Bahadir
>
> First, charged slabs are problematic because their total energy does not
> converge with respect to vacuum thickness. You can test on a simple model.
> However,
Dear all,
Thanks for your comments.
I will check them up.
Regards,
Mohaddeseh
On Mon, Jul 20, 2015 at 12:57 PM, nicola varini
wrote:
> Dear all, if you use mkl you can rely on the intel linking advisor for
> proper linking
>
Dear Giannozzi
Is a mos2 bilayer an inhomogeneous system?
Kind regards
Ashkan Shekaari
Tell: +98 933 459 7122; +98 921 346 7384
On Jul 20, 2015 12:47 AM, "Paolo Giannozzi" wrote:
> A system with a strongly inhomogeneous charge density (e.g. a surface)
>
> Paolo
>
> On
Dear all, if you use mkl you can rely on the intel linking advisor for
proper linking
https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor
If you open the file $MKL_ROOT/include/mkl.h you see the version number.
It should be something like
#define __INTEL_MKL__ 11
#define
Dear Mohaddeseh et co,
installing one of the old version of mpi could solve the problem.
2015-07-20 10:06 GMT+03:00 Ari P Seitsonen :
>
> Dear Mohaddeseh et co,
>
> Just a note: I used to have such problems when I had compiled with
> MKL-ScaLAPACK of old version,
Dear Mohaddeseh et co,
Just a note: I used to have such problems when I had compiled with
MKL-ScaLAPACK of old version, indeed around 11.1, when I ran with more
than four cores. I think I managed to run when I disabled ScaLAPACK. Of
course this might be fully unrelated to your problem.
This is not a QE problem: the fortran code knows nothing about nodes and
cores. It's the software setup for parallel execution on your machine that
has a problem.
Paolo
On Thu, Jul 16, 2015 at 2:25 PM, mohaddeseh abbasnejad <
m.abbasne...@gmail.com> wrote:
>
> Dear all,
>
> I have recently
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