[Wien] Problems with hf and so

[tran at theochem.tuwien.ac.at]

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 <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: 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                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
>
>