Thank you, it was installed without problem
Pablo
Go to https://www.fftw.org/. You may be able to get a pre-installed version,
although it may not be optimal.
Yes, you need fftw3 for 21.1. It is not an intel product.
On Wed, Jun 8, 2022 at 1:23 PM delamora
Go to https://www.fftw.org/. You may be able to get a pre-installed
version, although it may not be optimal.
Yes, you need fftw3 for 21.1. It is not an intel product.
On Wed, Jun 8, 2022 at 1:23 PM delamora wrote:
> Dear WIEN2k community;
>
> I am trying to compile the 21-1 version with oneAPI
Dear WIEN2k community;
I am trying to compile the 21-1 version with oneAPI
I run;
./check_minimal_software_requirements.sh
and I get
---
/usr/bin/which: no fftw-wisdom in
(/root/.local/bin:/*/home/Programas/WIEN2k-19.1:.)
FFTW3 libraries:
No fftw3 libraries could be
08.06.2022 15:16, Mikhail Nestoklon via Wien wrote:
For klist_band I used xcrysden and chose the special points.
What can be wrong with this file? Note that the problem occurs only
after lapwso stage.
P.S. The file is in attachment. Looks fine to me
Yes, it's good.
Среда, 8 июня 2022,
For klist_band I used xcrysden and chose the special points.
What can be wrong with this file? Note that the problem occurs only after
lapwso stage.
Sincerely
Mikhail
P.S. The file is in attachment. Looks fine to me.
>Среда, 8 июня 2022, 13:42 +03:00 от Lyudmila Dobysheva via Wien
07.06.2022 19:11, Mikhail Nestoklon via Wien wrote:
After lapw cycle (run_lapw -p -so -hf -redklist) I save the calculations
and run ‘run_bandplothf_lapw -p -redklist -so’.
I expect the energies to be in case.energyhfso file, but this file is
corrupted.
For my calculations, the klist_band has
Hi,
I'm NOT aware of a particular problem with run_bandplothf_lapw in
parallel mode.
However, I know a severe problem of run_bandplothf due to
non-selfconsistency and a wrong case.vsp_old file.
The problem is that run_bandplothf does NOT give the same eigenvalues
as obtained in the last
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