Hi,
Gavin is right, there is a bug. To fix the problem, you need
at line 126 in read_weight.f to replace
nk = nkibzall
by
if (newklist .eqv. .false.) then
nk = nkibzall
elseif (newklist .eqv. .true.) then
nk = nkibzoldk
endif
Concerning the other problem with -redklist, try it again. If it still
occurs, then give the details of your procedure.
One unrelated thing:
Use "save_lapw" when a calculation is finished to avoid to mix
several different calculations in the same scf file.
Thanks for having reported the problem.
F. Tran
On Sunday 2019-01-06 22:05, Mikhail Nestoklon wrote:
Date: Sun, 6 Jan 2019 22:05:12
From: Mikhail Nestoklon <nestok...@mail.ru>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: [Wien] Problems with hf and so
Dear wien2k community,
In the new version of WIEN2k the hybrid functionals are compatible with
spin-orbit.
However, using such combination I can not continue calculations after I change
the k-mesh.
As a minimal non-working example, to compute the GaAs (the .struct is fine, the
band structure with e.g. mBJ is perfect, for
completeness it is in attachment) I am trying to
$ init_lapw -b -vxc 19 -rkmax 8
$ run_lapw
$ init_hf_lapw (choose 32 nband in GaAs.hf, 36 nband in GaAs.in1c
number of k =30 )
$ run_lapw -hf
$ initso_lapw (everything default)
$ run_lapw -hf -so
This works, but if I then follow UG 4.5.8 and
$ mv GaAs.klist_fbz GaAs.klist_fbz_old
$ mv GaAs.klist_ibz GaAs.klist_ibz_old
$ mv GaAs.outputkgenhf GaAs.outputkgenhf_old
$ run_kgenhf_lapw (choose 300)
$ run_lapw -hf -so -newklist
The result is
LAPW0 END
LAPW0 END
LAPW1 END
LAPW2 END
CORE END
error in read_weight: wrong case.weighthfnoso
Am I doing something wrong? The error message is strange and I can not
understand how it is related with what I am doing.
By the way, doing the same with reduced mesh, it gets worse: there is memory
error on a first iteration with spin-orbit,
something like (this one for ubuntu 16.04 / ifort 15.0.1+mkl / xeon E5420)
*** Error in `.../WIEN2k_18/hfc': munmap_chunk(): invalid pointer:
0x0000000000d4cc90 ***
The exact message may be different for different machines/compilers, but I
could not find the working combination. .
Thank you in advance.
Sincerely,
Mikhail Nestoklon
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