<HTML><BODY>Thank you for your reply.<br>The solution to the "-newklist" bug works (just to comment the line is also Ok).<br><br>To better understand the "-redklist" bug, I recompiled the code with some debug flags on. The same GaAs example, <br>$ init_lapw -b -vxc 19<br> $ run_lapw<br>$ save_lapw -d PBE_min<br> $ 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 )<br> $ run_lapw -hf -redklist<br>$ save_lapw -d HSE_min<br> $ initso_lapw (everything default)<br> $ run_lapw -hf -so -redklist<br><br>gives<br>"<br> LAPW0 END<br> LAPW0 END<br> LAPW1 END<br> LAPW2 END<br> CORE END<br>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<br><br>Image PC Routine Line Source <br>hfc 0000000000C5C0A0 Unknown Unknown Unknown<br>hfc 0000000000562B85 calc_cnk_ 156 calc_cnk_tmp_.F<br>hfc 0000000000BA72F7 read_cnk_ 258 read_cnk_tmp_.F<br>hfc 0000000000B595C6 MAIN__ 26 hf.f<br>"<br><br><br>Sincerely yours,<br>Mikhail Nestoklon<br><br><br><br><blockquote style="border-left:1px solid #0857A6; margin:10px; padding:0 0 0 10px;">
Понедельник, 7 января 2019, 15:54 +03:00 от tran@theochem.tuwien.ac.at:<br>
<br>
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<div id="style_15468656650000000045_BODY">Hi,<br>
<br>
Gavin is right, there is a bug. To fix the problem, you need<br>
at line 126 in read_weight.f to replace<br>
nk = nkibzall<br>
by<br>
if (newklist .eqv. .false.) then<br>
nk = nkibzall<br>
elseif (newklist .eqv. .true.) then<br>
nk = nkibzoldk<br>
endif<br>
<br>
Concerning the other problem with -redklist, try it again. If it still<br>
occurs, then give the details of your procedure.<br>
<br>
One unrelated thing:<br>
Use "save_lapw" when a calculation is finished to avoid to mix<br>
several different calculations in the same scf file.<br>
<br>
Thanks for having reported the problem.<br>
<br>
F. Tran<br>
<br>
On Sunday 2019-01-06 22:05, Mikhail Nestoklon wrote:<br>
<br>
>Date: Sun, 6 Jan 2019 22:05:12<br>
>From: Mikhail Nestoklon <<a href="mailto:nestoklon@mail.ru">nestoklon@mail.ru</a>><br>
>Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>
>To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>
>Subject: [Wien] Problems with hf and so<br>
><br>
><br>
>Dear wien2k community,<br>
>In the new version of WIEN2k the hybrid functionals are compatible with spin-orbit.<br>
>However, using such combination I can not continue calculations after I change the k-mesh.<br>
><br>
>As a minimal non-working example, to compute the GaAs (the .struct is fine, the band structure with e.g. mBJ is perfect, for<br>
>completeness it is in attachment) I am trying to<br>
>$ init_lapw -b -vxc 19 -rkmax 8<br>
>$ run_lapw<br>
>$ init_hf_lapw (choose 32 nband in GaAs.hf, 36 nband in GaAs.in1c number of k =30 )<br>
>$ run_lapw -hf<br>
>$ initso_lapw (everything default)<br>
>$ run_lapw -hf -so<br>
>This works, but if I then follow UG 4.5.8 and<br>
>$ mv GaAs.klist_fbz GaAs.klist_fbz_old<br>
>$ mv GaAs.klist_ibz GaAs.klist_ibz_old<br>
>$ mv GaAs.outputkgenhf GaAs.outputkgenhf_old<br>
>$ run_kgenhf_lapw (choose 300)<br>
>$ run_lapw -hf -so -newklist<br>
>The result is<br>
> LAPW0 END<br>
> LAPW0 END<br>
> LAPW1 END<br>
> LAPW2 END<br>
> CORE END<br>
>error in read_weight: wrong case.weighthfnoso<br>
><br>
>Am I doing something wrong? The error message is strange and I can not understand how it is related with what I am doing.<br>
><br>
>By the way, doing the same with reduced mesh, it gets worse: there is memory error on a first iteration with spin-orbit,<br>
>something like (this one for ubuntu 16.04 / ifort 15.0.1+mkl / xeon E5420)<br>
>*** Error in `.../WIEN2k_18/hfc': munmap_chunk(): invalid pointer: 0x0000000000d4cc90 ***<br>
>The exact message may be different for different machines/compilers, but I could not find the working combination. .<br>
><br>
>Thank you in advance.<br>
><br>
>Sincerely,<br>
>Mikhail Nestoklon<br>
><br>
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<br>-- <br>Mikhail Nestoklon<br></BODY></HTML>