Yes, one more bug. In calc_cnk.F, at line 156 replace
weigh_redk(1:nboccmax,ikfr) =
weigh_redk_ibz(1:nboccmax,ikir)/dble(nkstarredkall(ikir))
by
weigh_redk(1:maxval(nbocc_redk_ibz),ikfr) =
weigh_redk_ibz(1:maxval(nbocc_redk_ibz),ikir)/dble(nkstarredkall(ikir))
and at line 343
weigh_redk(1:nboccmax,ikfr) =
weigh_redk_ibz(1:nboccmax,ikir)/dble(nkstarredkall(ikir))
by
weigh_redk(1:maxval(nbocc_redk_ibz),ikfr) =
weigh_redk_ibz(1:maxval(nbocc_redk_ibz),ikir)/dble(nkstarredkall(ikir))
and recompile.
Concerning the previous bug with -newklist, you HAVE to fix it
as I mentioned, otherwise it may not work if -redklist is used
(maybe it was also a problem for the present case).
On Tuesday 2019-01-08 23:01, Mikhail Nestoklon wrote:
Date: Tue, 8 Jan 2019 23:01:03
From: Mikhail Nestoklon
Reply-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Problems with hf and so
Thank you for your reply.
The solution to the "-newklist" bug works (just to comment the line is also Ok).
To better understand the "-redklist" bug, I recompiled the code with some debug
flags on. The same GaAs example,
$ init_lapw -b -vxc 19
$ run_lapw
$ save_lapw -d PBE_min
$ init_hf_lapw (choose 32 nband in GaAs.hf, 36 nband in GaAs.in1c,
redklist with number of k for lapw1=6x6x6 number of k for hf =1x1x1 )
$ run_lapw -hf -redklist
$ save_lapw -d HSE_min
$ initso_lapw (everything default)
$ run_lapw -hf -so -redklist
gives
"
LAPW0 END
LAPW0 END
LAPW1 END
LAPW2 END
CORE END
forrtl: severe (408): fort: (2): Subscript #1 of the array WEIGH_REDK_IBZ has
value 15 which is greater than the upper bound of 14
Image PC Routine Line Source
hfc 00C5C0A0 Unknown Unknown Unknown
hfc 00562B85 calc_cnk_ 156
calc_cnk_tmp_.F
hfc 00BA72F7 read_cnk_ 258
read_cnk_tmp_.F
hfc 00B595C6 MAIN__ 26 hf.f
"
Sincerely yours,
Mikhail Nestoklon
Понедельник, 7 января 2019, 15:54 +03:00 от t...@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
>Reply-To: A Mailing list for WIEN2k users
>To: A Mailing list for WIEN2k users
>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:
0x00d4cc90 ***
>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
>
>
