Re: [Wien] Problems with hf and so
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 t...@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 < 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: 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 00C5C0A0 Unknown Unknown Unknown >>hfc 00562B85 calc_cnk_ 156 >>calc_cnk_tmp_.F >>hfc 00BA72F7 read_cnk_ 258 >>read_cnk_tmp_.F >>hfc 00B595C6 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 >> >c
Re: [Wien] Problems with hf and so
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 Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users 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 00C5C0A0 Unknown Unknown Unknown hfc 00562B85 calc_cnk_ 156 calc_cnk_tmp_.F hfc 00BA72F7 read_cnk_ 258 read_cnk_tmp_.F hfc 00B595C6 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 >Reply-To: A Mailing list for WIEN2k users >To: A Mailing list for WIEN2k users >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: 0x00d4cc90 *** >The exact message may be different for diff
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 00C5C0A0 Unknown Unknown Unknown hfc 00562B85 calc_cnk_ 156 calc_cnk_tmp_.F hfc 00BA72F7 read_cnk_ 258 read_cnk_tmp_.F hfc 00B595C6 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: >>0x00d4cc90 *** >>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
Re: [Wien] Problems with hf and so
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 Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users 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: 0x00d4cc90 *** 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
Re: [Wien] Problems with hf and so
The "error in read_weight: wrong case.weighthfnoso" might be due to a bug in SRC_hf/read_weight.f of WIEN2k 18.2. I think it might be line 126 that needs commented out ! nk = nkibzall followed by recompiling the hf module with siteconfig. It seems like the code was designed such that nk should be set to nkibzall on line 15 when "-newklist" is not used, while set instead when "-newklist" is used by line 17 in read_weight.f to: nk = nkibzoldk However, you may want to wait for confirmation from the hf module developer on that. On 1/6/2019 2:05 PM, Mikhail Nestoklon wrote: 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: 0x00d4cc90 *** 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
[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: 0x00d4cc90 *** 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 GaAs.struct Description: Binary data ___ 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
