Dear Prof Blaha, Thank you for the solution. Now standard calculations (with spinorbit also) work. k-Parallel version also work, until I try hybrid potentials.
When I run k-parallel calculations with hybrid potentials (spin-orbit included, reduced k-mesh), the code stops after HF on a first iteration with an error "STOP error with energyhf_rbz files". What can be the source of this error? Note that on one machine hybrid potentials work without problems. Sincerely yours, Mikhail Nestoklon >Среда, 26 июня 2019, 11:16 +03:00 от Peter Blaha ><pbl...@theochem.tuwien.ac.at>: > >I can confirm the lapw2 problem with gfortran. > >According to the Fortran standard, you can specify status=scratch, but >then you MUST NOT specify a "FILE=...". (ifort can handle this easily). > >You can edit x_lapw and remove the line with unit 15 in the lapw2: >section (search for lapw2:, then go down until you find > > 15,'GaAs.tmp', 'scratch','unformatted',0 > >and delete it. > >(I will later on put an open of unit 15 in the rare cases we need it). > > >On 6/26/19 12:52 AM, Mikhail Nestoklon wrote: >> Thank you. >> LAPW1 seem to work with default 4 threads. >> Now run_lapw stops at the next step: >> >> STOP LAPW0 END >> STOP LAPW1 END >> STOP LAPW2 - Error. Check file lapw2.error >> >> $ cat lapw2.error >> 'LAPW2' - can't open unit: 15 >> 'LAPW2' - filename: GaAs.tmp >> 'LAPW2' - status: scratch form: unformatted >> >> In the update information it is mentioned that case.tmp is removed now. >> However, >> >> $ cat lapw2.def >> ... >> 15,'GaAs.tmp', 'scratch','unformatted',0 >> ... >> >> >> Sincerely >> Mikhail >> >> >> >> >> >> Вторник, 25 июня 2019, 12:54 +03:00 от Peter Blaha >> < pbl...@theochem.tuwien.ac.at >: >> >> Hi, >> >> I can confirm the fix for inputpars.F. Of course, according to >> fortran standards a logical if should have an .eqv. operator >> (although I >> never "understood" what that should be good for ...). >> >> Also your second problem I have most likely recently seen myself. I >> guess it happens only with OMP_NUM_THREAD > 1 (and goes away if you >> explicitly set OMP_NUM_THREAD to 1). >> >> Together with Pavel Ondracka we have found a fix for the problem. It >> happens only with OMP_NUM_THREAD >1 (more than one core) and only in >> cases where the matrix size is that small as compared to the blocksize >> (128), that the iouter-loop in hamilt.F is executed not by all >> requested >> cores, but only one (or a few) and the free core jumps immediately to >> the "omp single" section (which was introduced to avoid idling of the >> "last" core). >> >> I attach a patched hamilt.F for WIEN2k_19 / release 12.6.19 >> >> A patched WIEN2k_19 /release 25.6.19. will be on the web shortly. >> >> Best regards >> >> On 6/24/19 11:45 PM, Mikhail Nestoklon wrote: >> > Dear wien2k community, >> > I am trying to run the new version of the code on a fresh install of >> > Ubuntu 18.04.2 LTS. >> > It is serial (with OMP) compilation with no libxc, fftw, >> scalapack, elpa. >> > Since WIEN2k_16 it was more or less Ok to compile the code with >> gfortran, >> > but with new version there are problems again. >> > >> > First, the new 19.1 version does not compile with gfortran >> (7.4.0) with >> > the error during lapw0 compilation >> > > inputpars.F:664:8: >> > > if(read_vhalf .eq. .true.) then >> > > 1 >> > > Error: Logicals at (1) must be compared with .eqv. instead of .eq. >> > If I fix the file in accordance with gfortran rules, it compiles. >> > According to gcc, this is the ifort extension not working on "more >> > standard" implementations. >> > >> > Second, when the code is compiled, running simple (GaAs) example >> which >> > works perfectly >> > at least in WIEN2k 16, 17, 18 gives the error >> > $ init_lapw -b >> > $ run_lapw >> > STOP LAPW0 END >> > STOP SECLR4 - Error >> > >> > What possibly may go wrong here? I have no idea how to debug this >> problem. >> > >> > Sincerely yours, >> > Mikhail Nestoklon >> > >> > _______________________________________________ >> > Wien mailing list >> > Wien@zeus.theochem.tuwien.ac.at >> <mailto: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 >> > >> >> -- >> >> P.Blaha >> >> -------------------------------------------------------------------------- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> Email: bl...@theochem.tuwien.ac.at >> <mailto:bl...@theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at >> WWW: http://www.imc.tuwien.ac.at/TC_Blaha >> >> -------------------------------------------------------------------------- >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at <mailto: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 >> > >-- > > P.Blaha >-------------------------------------------------------------------------- >Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at >WWW: http://www.imc.tuwien.ac.at/TC_Blaha >-------------------------------------------------------------------------- >_______________________________________________ >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
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