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 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 < nestok...@mail.ru > >>Reply-To: A Mailing list for WIEN2k users < wien@zeus.theochem.tuwien.ac.at > >>To: A Mailing list for WIEN2k users < wien@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 >> >> >_______________________________________________ >Wien mailing list >Wien@zeus.theochem.tuwien.ac.at >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >SEARCH the MAILING-LIST at: >http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Mikhail Nestoklon
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
