[Wien] Problems with hf and so

[Mikhail Nestoklon]

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                0000000000C5C0A0  Unknown               Unknown  Unknown
hfc                0000000000562B85  calc_cnk_                 156  calc_cnk_tmp_.F
hfc                0000000000BA72F7  read_cnk_                 258  read_cnk_tmp_.F
hfc                0000000000B595C6  MAIN__                     26  hf.f
"


Sincerely yours,
Mikhail Nestoklon



>Понедельник,  7 января 2019, 15:54 +03:00 от 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
>>
>>
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-- 
Mikhail Nestoklon
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