[Wien] Problems with hf and so

[tran at theochem.tuwien.ac.at]

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 <nestoklon at mail.ru>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at 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
>
>