Consider trying and using WIEN2k 19.1, because on the WIEN2k updates
page [1] you can see several improvements and fixes have been made to
the spin orbit code since WIEN2k 17.1.
For example, intel-18.0.1 is a recent ifort compiler. For SRC_lapwso
under VERSION_18.1: 1.6.2018, you should see:
Please:
1) does x lapw0 work ???
2) list your .machines file. In particular: for TiC use only 2 cores
(because of 2 atoms)
3) ls -als *output00*
4) what is at the end of *.output ??? Please check for any errors.
Is your fftw-mpi compiled with the same compiler as wien2k ??
Am
More questions:
Was the calculation really initialized with spin-polarization?
If not, then only case.vsp is generated.
What is the message on the screen when "x lapw0 -p" is executed?
On Monday 2019-07-22 20:45, Ricardo Moreira wrote:
Date: Mon, 22 Jul 2019 20:45:22
From: Ricardo Moreira
I had it at 4 as per the default value suggested during configuration but I
changed it to 1 now. In spite of that, "x lapw0 -p" still did not generate
case.vspup or case.vspdn.
On Mon, 22 Jul 2019 at 19:01, wrote:
> Do you have the variable OMP_NUM_THREADS set in your .bashrc or .cshrc
> file?
Do you have the variable OMP_NUM_THREADS set in your .bashrc or .cshrc
file? If yes and the value is greater than 1, then set it to 1 and
execute agian "x lapw0 -p".
On Monday 2019-07-22 18:39, Ricardo Moreira wrote:
Date: Mon, 22 Jul 2019 18:39:45
From: Ricardo Moreira
Reply-To: A Mailing
That is indeed the case, neither case.vspup or case.vspdn were generated
after running "x lapw0 -p".
On Mon, 22 Jul 2019 at 17:09, wrote:
> It seems that lapw0 does not generate case.vspup and
> case.vspdn (and case.vsp for non-spin-polarized calculation).
> Can you confirm that by executing "x
It seems that lapw0 does not generate case.vspup and
case.vspdn (and case.vsp for non-spin-polarized calculation).
Can you confirm that by executing "x lapw0 -p" on the command
line?
On Monday 2019-07-22 17:45, Ricardo Moreira wrote:
Date: Mon, 22 Jul 2019 17:45:51
From: Ricardo Moreira
The command "ls *vsp*" returns only the files "TiC.vspdn_st" and
"TiC.vsp_st", so it would appear that the file is not created at all when
using the -p switch to runsp_lapw.
On Mon, 22 Jul 2019 at 16:29, wrote:
> Is the file TiC.vspup emtpy?
>
> On Monday 2019-07-22 17:24, Ricardo Moreira
Is the file TiC.vspup emtpy?
On Monday 2019-07-22 17:24, Ricardo Moreira wrote:
Date: Mon, 22 Jul 2019 17:24:42
From: Ricardo Moreira
Reply-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Parallel run problems with version 19.1
Hi and thanks for
Hi and thanks for the reply,
Regarding serial calculations, yes in both non spin-polarized and
spin-polarized everything runs properly in the cases you described. As for
parallel, it fails in both cases, with the error I indicated in my previous
email.
Best Regards,
Ricardo Moreira
On Mon, 22
Hi,
What you should never do is to mix spin-polarized and
non-spin-polarized is the same directory.
Since Your explanations about spin-polarized/non-spin-polarized are a
bit confusing, the question is:
Does the calculation run properly (in parallel and serial) if everything
(init_lapw and
Dear Wien2k users,
I am running Wien2k on a computer cluster, compiled with the GNU compilers
version 7.2.3, OpenMPI with the operating system Scientific Linux release
7.4. Since changing from version 18.2 to 19.1 I've been unable to run
Wien2k in parallel (neither mpi or simple k-parallel seem
In lapwso.def, the files used by the lapwso program are listed.
Are all these files present in your directory and not empty?
F. Tran
On Monday 2019-07-22 15:23, Aamir Shafique wrote:
Date: Mon, 22 Jul 2019 15:23:53
From: Aamir Shafique
Reply-To: A Mailing list for WIEN2k users
To:
Hello,
I have installed Wien2k 17.1 with compiler intel-18.0.1.
- Normal SCF cycles completed successfully using SCAN meta-GGA or PBE-GGA.
- SOC was initiated from the command line using initso_lapw
but I got the following error message:
lapwso lapwso.def failed
> stop error
*With Best
See BoltzTraP Users group on the webpage at:
https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap2/
You likely have to ask your question in that other mailing list to get a
response to that question.
Hello dear Wien2k users
I want obtain the changes of Seebeck coefficient versus temperature
in the special carrier concentration. Does anybody know how to get the
carrier concentration (n or p) in cm-3
for the strucure and what changes must be done in case. intranse for
this purpose. please help
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