[Wien] Problems with hf and so
Mikhail Nestoklon
nestoklon at mail.ru
Wed Jan 9 16:55:26 CET 2019
Thank you.
With these changes everything works as expected, including the combination of "-newklist" and "-redklist".
Sincerely yours,
Mikhail Nestoklon.
>Среда, 9 января 2019, 2:13 +03:00 от 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
>>
>>
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--
Mikhail Nestoklon
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