I now have a run_lapw.patch and runsp_lapw.patch at [1] that I think
utilizes the changes described below. Is there any other run script
that should also have the corresponding change (e.g., runsp_c_lapw,
runafm_lapw, runfsm_lapw, ...)?
[1] https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1
Thanks,
Gavin
WIEN2k user
On 6/8/2022 12:40 AM, Peter Blaha wrote:
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 scf iteration (unless you are
perfectly converged).
The problem comes actually from run_lapw (or runsp_lapw), where the
cp case.vsp case.vsp_old
is placed at the end of the scf cycle. It should, however, be placed
just before the lapw0 step.
The corresponding lines in run_lapw look like:
...
lapw0:
# insert the following 4 lines:
foreach i (vsp vns)
if (-e $file.$i ) \
cp $file.$i $file.${i}_old #save last cycle
end
....
scf1:
#foreach i (clmsum vsp vns vrespsum tausum)
foreach i (clmsum vrespsum tausum)
if (-e $file.$i ) \
cp $file.$i $file.${i}_old #save last cycle
end
...
Am 07.06.2022 um 17:11 schrieb Mikhail Nestoklon via Wien:
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 file is
corrupted.
For my calculations, the klist_band has ~200 k points and it is split in 4 files with ~50 k points each. The resulting case.energyhfso_1, case.energyhfso_2, case.energyhfso_3, case.energyhfso_4
files contain the same k points which may be found in klist_band_?
files, but the case.energyhfso file contains only first 29 k points
from each of them. In addition, they have the same enumeration as
in klist_band_? files and not in case.klist_band (i.e., after 29th k
it is 1st again and so on). With case.energyhf the numbering of k
points is correct: it is consistent with the main case.klist_band file.
Is there something wrong with run_bandplothf_lapw or I am misusing it?
Thank you in advance.
Sincerely yours,
Mikhail Nestoklon
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