Dear Lukasz,
Wannier basis is pretty similar to TB basis, but they are not fully equivalent.
In Wannier basis Hamiltonian contributions from quite distant neighbors are
important, they are not automatically localized on atoms, have proper symmetry,
etc.
I recommend to check the following
Dear wien2k community,
I am trying to check the convergence of problem with respect to Emax and the
problem fails starting Emax~=8.5 (strained InP, 2 atoms in elementary cell)
with segfault for lapwso.
WIEN2k version is 23.2. Intel OneAPI 21 (ifort (IFORT) 2021.11.0 20231010).
The problem
/3: it will eventually reset the
> RMTs (to make them smaller than 2.3), thus your old old density (clmsum,..)
> will be on a different radial grid and incompatible with the new struct file.
> Regards
> Am 25.10.2023 um 15:07 schrieb Mikhail Nestoklon via Wien:
> > Dear wien2k
Dear wien2k community,
I encountered strange and unexpected problem.
If I try to use init_lapw -nodstart with mBJ calculations, the results are
quite strange.
On bilk Si, init_lapw -prec 1n and converge mBJ in Koller paramerization, the
gap is 1.151 eV.
Next, init_lapw -prec 2n -nokshift
Dear wien2k community,
When I am trying to run calculations with hybrid exchange-correlation
potential, the hf program produces an error without much details on what went
wrong (error in calc_h_1: info not equal to 0). I see that there is some
problem with the atom where I added HDLO (NaN in
ien
>:
>
>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
>&g
Dear wien2k community,
I have strange problem with results of YSPBE0 calculations with spinorbit
(WIEN2k 21.1).
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
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