I can only suggest to update to the latest version.
Am 10.03.2024 um 14:11 schrieb Pranjal Nandi:
Dear WIEN2K Community,
It would be helpful if someone could please help me with the following
as I am using up too much time in doing serial calculation as the
TELNES is not working in
Dear wien2k developers and users,
I am using wien2k 23.2 and working with CaFe2As2 structure which has I4/mmm
symmetry. I am trying to generate klist using kgen. The kgen has several
mode:
the 1st mode is to specify k-mesh density
NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K,
Dear WIEN2K Community,
It would be helpful if someone could please help me with the following as I am
using up too much time in doing serial calculation as the TELNES is not working
in parallel mode. In serial mode, everything is working fine.
In parallel mode, SCF runs well, Optic package
The WIEN2k version 21.1 has "x qtl -p" bugs. I used to have a temporary
qtlpara_lapw.patch and x_lapw.patch for that. However, the patches have
been replaced by the latest WIEN2k (version 23.2) having the permanent
fixes.
On the WIEN2k updates page [1], you should see the descriptions about
Dear WIEN2k community,
I am working a
ABNiO4
where A and B share the same site, so I put A in two sites and B in the other
two sites. Since A and B have different sizes I have to minimize the structure.
***nohup runsp -orb -min -fc 1 -p -NI &
In this case I also see oscillations of the forces.
As I said before, please read the guide. You are jumping to conclusions.
Also, the forces by themselves are not meaningful. What is going on with
the positions, calm, pw residues.
---
Professor Laurence Marks (Laurie)
www.numis.northwestern.edu
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