Dear WIEN2k experts, My GdTiO3 bulk calculation (space group 62) works well on the iMac with GGA+U. However, when I try to add SOC there is an error after the first iteration:
lplucin@iff1276:GTO_GGAU_SOC % more STDOUT LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPWSO END LAPWSO END LAPW2 - FERMI; weighs written LAPW2 END LAPW2 END SUMPARA END LAPW2 - FERMI; weighs written LAPW2 END LAPW2 END SUMPARA END > stop error: the required input file GTO_GGAU_SOC.indmc for the next step could not be found Could you advise? Regards, Lukasz > Dear Prof. Blaha, > > Thank you for your comment, it helps. > > My slab was indeed wrong not having the inversion symmetry. I have now > constructed the slab with the inversions symmetry (was found automatic by > nn and sgroup), and the calculation is running. Actually you have > explained that to me already in 2008 (see below)... so I'm a bit > embarrassed :-) > > The calculation is for Fe slab. UG says, that it is sufficient to do SCF > without spin-orbit, and then initialize spin-orbit and do one single SCF > iteration with spin-orbit. Or should I converge SCF again after including > spin-orbit? In any case, once I get the slab running properly, I am > planning to test and compare the results. > > Regards, > Lukasz > > > > > -------- Original Message -------- > Subject: Re: [Wien] Fe slab > Date: Fri, 04 Jul 2008 14:56:26 +0200 > From: Peter Blaha <pbl...@theochem.tuwien.ac.at> > 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> > > > Why would you use such a struct file ? > > a) With limited experience, start with small models, 5 or 7 layers only. > b) I don't know how this struct file was created, but for sure a 15 > layer Fe(001) slab can have inversion symmetry and I'm pretty sure that > WIEN should be able to find the proper symmetry (sgroup) when you allow > for it. Remove ALL numbering for atomes (Fe1,2,3,...) and run the > initialization. sgroup (or nn in most cases) should always group 2 atoms > together (make them equivalent, except the center). sgroup should also > shift the atoms along z. > Your calculations will be 4 times faster when you have inversion symmetry! > c) When going for thicker slabs, you should also improve your vacuum. It > does not make sense to go to a thick slab, but have surface-surface > interactions through the vacuum. > d) k-mesh: why would one use a "2" fold k-mesh in z-direction. With > recent WIEN2k versions you can also specify a 21x21x1 mesh for kgen. > e) Some cases may need more than 40 iterations. As long as it does not > diverge, just continue. > f) Eventually TEMP with some broadening (0.005) may help convergence. > However, in particular with magnetic systems, make sure that the > broadening does not influence your magnetism and recheck with smaller > broadening. > > > > > > > > > > > > From this message alone, we one cannot say anything, maybe except that the > calculations seem to have diverged (large CTEST). > > But when starting from a converged calculation, this is very unusual. > > PS: In a "slab" calculation it is almost always possible to setup the slab > such that it has inversion symmetry and thus you would have case.in1 > instead of case.in1c. > Inversion for slabs is a) much faster, b) avoids spurious dipoles from two > different surfaces. > > On 04/17/2013 11:03 PM, pl...@physics.ucdavis.edu wrote: >> Dear Prof. Blaha and WIEN2k experts, >> >> I have 4 physical cores (Intel(R) Core(TM) i7-3770 CPU @ 3.40GHz). It >> seems that on my compilation using HT and filling up all 8 threads makes >> some particular calculation just a bit faster compared to the settings >> you >> have suggested, but with HT CPU gets more hot (fan is on more often), so >> it makes no sense. I will use the settings you have recommended. >> >> I have now an error for the slab with spin-polarized but without spin >> orbit (see below part of STDOUT file). I tried to look at old emails >> from >> this group, but could not quickly find a solution. Same slab has >> converged >> before in a non-parallel mode with spin-polarized and with spin-orbit. I >> use cutoff 8 Ry and: >> >> K-VECTORS FROM UNIT:4 -11.0 5.5 933 emin/emax/nband >> >> in case.in1c. >> >> Regards, >> Lukasz >> >> >> ... >> CORE END >> CORE END >> MIXER END >> in cycle 22 ETEST: .3816818050000000 CTEST: 1.9705727 >> LAPW0 END >> LAPW1 END >> LAPW1 END >> LAPW1 END >> LAPW1 END >> LAPW2 - FERMI; weighs written >> LAPW2 END >> LAPW2 END >> SUMPARA END >> LAPW2 - FERMI; weighs written >> LAPW2 END >> LAPW2 END >> SUMPARA END >> CORE END >> CORE END >> MIXER END >> in cycle 23 ETEST: .2942263650000000 CTEST: 2.3441252 >> LAPW0 END >> LAPW1 END >> LAPW1 END >> LAPW1 END >> LAPW1 END >> FERMI - Error >> cp: .in.tmp: No such file or directory >> >>> stop error >> >> >> >> >> How many "real" cores do you have ? Most likely only 4 (the 8 comes from >> hyperthreading, but for numerical intensive application one should >> probably not use hyperthreading). >> >> So the "best" performance can probably be reached either by: >> >> OMP_NUM_THREADS=2 and 2 lines in .machines or >> OMP_NUM_THREADS=1 and 4 lines in .machines >> >> (it may even depend on the number of k-points in the specific case ..) >> >> >> >> On 04/16/2013 02:49 PM, pl...@physics.ucdavis.edu wrote: >>> Dear Prof. Blaha, >>> >>> Thank you for the answer. In the meantime I have realized this mistake. >>> >>> I have now all 8 threads practically fully utilized (HT Intel i7 in >>> iMac) >>> for lapw1 and lapw2. It reduced the iteration from approx. 7.2min to >>> 5.5min (compared to utilizing 4 threads only with OMP_NUM_THREADS). >>> >>> I think it solves my problems for now. Again thank you for your support >>> and rapid answers. >>> >>> Regards, >>> Lukasz >>> >>> >>> >>>> Your .machines file is wrong. It contains more than one hostname per >>>> line (or has a localhost:2) >>>> >>>> With the proper .machines file, mpirun is not needed: >>>> > bash: mpirun: command not found >>>> >>>> -------------------- .machines -------------- >>>> 1:localhost >>>> 1:localhost >>>> >>>> This file with split the klist into two parts and run two lapw1-jobs >>>> simultaneously. >>>> >>>> On 04/16/2013 11:48 AM, pl...@physics.ucdavis.edu wrote: >>>>> Hello Prof. Blaha, Prof. Marks, >>>>> >>>>> ssh localhost works now without login!! >>>>> >>>>> I have more errors now when trying to run parallel mode, see below. >>>>> >>>>> In UG there are sections 5.5.1 (k-point parallelization) and 5.5.2 >>>>> (MPI >>>>> parallelization). I understand these two modes are separate, and I >>>>> would >>>>> like to focus on k-point parallelization for now. I am not sure why >>>>> there >>>>> is an error regarding the mpirun. My parallel_options file is now: >>>>> >>>>> setenv USE_REMOTE 0 >>>>> setenv MPI_REMOTE "1" >>>>> setenv WIEN_GRANULARITY 1 >>>>> >>>>> But with other options I have the same error. >>>>> >>>>> I would appreciate if there is something obvious which I do wrong. In >>>>> any >>>>> case I will continue to work on the issue with my IT department here. >>>>> >>>>> Regards, >>>>> Lukasz >>>>> >>>>> >>>>> >>>>> LAPW0 END >>>>> bash: mpirun: command not found >>>>> >>>>> real 0m0.001s >>>>> user 0m0.000s >>>>> sys 0m0.000s >>>>> Mo-bulk-so.scf1_1: No such file or directory. >>>>> ERROR IN OPENING UNIT: 9 >>>>> FILENAME: >>>>> ./Mo-bulk-so.vector_1 >>>>> STATUS: old FORM:unformatted >>>>> OPEN FAILED >>>>> >>>>> >>>>> >>>>> >>>>> -------- Original Message -------- >>>>> Subject: Re: [Wien] Multicore on i7 iMac >>>>> Date: Mon, 15 Apr 2013 08:49:39 -0500 >>>>> From: Laurence Marks <l-ma...@northwestern.edu> >>>>> 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> >>>>> >>>>> You may also be able to turn off USE_REMOTE and MPI_REMOTE (set both >>>>> to 0) and/or use something other than ssh to launch processes. >>>>> >>>>> On Mon, Apr 15, 2013 at 8:33 AM, Peter Blaha >>>>> <pbl...@theochem.tuwien.ac.at> wrote: >>>>>> Try it again. I think it ask this disturbing question only once ! >>>>>> >>>>>> otherwise: you must be able to do: >>>>>> >>>>>> ssh localhost >>>>>> >>>>>> and login without any other response. >>>>>> >>>>>>> The authenticity of host 'localhost (::1)' can't be established. >>>>>>> RSA key fingerprint is >>>>>>> 50:c3:da:fa:0c:35:c5:aa:d1:b4:c1:52:a1:18:08:c2. >>>>>>> Are you sure you want to continue connecting (yes/no)? yes >>>>>>> >>>>>>> ^C >>>>>>> >>>>>>> >>>>>>> >>>>>>> >>>>>>> >>>>>>> -------- Original Message -------- >>>>>>> Subject: Re: [Wien] Multicore on i7 iMac >>>>>>> Date: Mon, 15 Apr 2013 08:16:11 +0200 >>>>>>> From: Peter Blaha <pbl...@theochem.tuwien.ac.at> >>>>>>> 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> >>>>>>> >>>>>>> As you could see from your "top" command, only 1 core is used. >>>>>>> >>>>>>> The "simplest" thing is to set: >>>>>>> >>>>>>> export OMP_NUM_THREADS=2 (or 4) (a commented line is already in >>>>>>> your >>>>>>> .bashrc after "userconfig_lapw") >>>>>>> >>>>>>> This will use 2 (4) cores for parts of WIEN2k which uses the >>>>>>> mkl-library. >>>>>>> --------------------------- >>>>>>> Next is k-parallel mode (see UG for description), where you can >>>>>>> use >>>>>>> all >>>>>>> your cores. >>>>>>> >>>>>>> We also have mpi-parallel, but I would not recommend it for a >>>>>>> single >>>>>>> mac, >>>>>>> unless you have a problem with just one k-point. >>>>>>> >>>>>>> Please also notice the recent posting on the mailing-list about a >>>>>>> recommended compiler option for a Mac (-heap-arrays), otherwise you >>>>>>> cannot >>>>>>> run wien2k on larger systems >>>>>>> >>>>>>> Peter Blaha >>>>>>> >>>>>>> >>>>>>> >>>>>>> From:pl...@physics.ucdavis.edu >>>>>>> Date:04/14/2013 07:48 PM >>>>>>> To:"A Mailing list for WIEN2k users" >>>>>>> <wien@zeus.theochem.tuwien.ac.at> >>>>>>> >>>>>>> Hello WIEN2k experts, >>>>>>> >>>>>>> I have a very simple question. >>>>>>> >>>>>>> Do I need to edit the .machines file for the multicore operation of >>>>>>> the >>>>>>> Intel i7 Quad Core CPU? >>>>>>> >>>>>>> My IT department (in FZ Juelich, Germany) has helped to compile >>>>>>> Wien2k >>>>>>> on >>>>>>> an iMac with i7 CPU. It works very nice, no problem to calculate 15 >>>>>>> layer >>>>>>> slab. However, I have a feeling, that all is done on a single core, >>>>>>> and >>>>>>> this is a real waste to time. I attach the screenshot of "top" >>>>>>> program >>>>>>> under the terminal, with lapw1c doing 100 k-points for band >>>>>>> structure. >>>>>>> >>>>>>> Regards, >>>>>>> Lukasz >>>>>>> >>>>>>> >>>>>>> >>>>>>> _______________________________________________ >>>>>>> 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 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 WWW: >>>>>> http://info.tuwien.ac.at/theochem/ >>>>>> -------------------------------------------------------------------------- >>>>>> _______________________________________________ >>>>>> 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 >>>>> >>>>> >>>>> >>>>> -- Professor Laurence Marks Department of Materials Science and >>>>> Engineering Northwestern University www.numis.northwestern.edu >>>>> 1-847-491-3996 "Research is to see what everybody else has seen, and >>>>> to >>>>> think what nobody else has thought" Albert Szent-Gyorgi >>>>> _______________________________________________ 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 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 WWW: >>>> http://info.tuwien.ac.at/theochem/ >>>> -------------------------------------------------------------------------- >>>> _______________________________________________ >>>> 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 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 WWW: > http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > _______________________________________________ > 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 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