Re: [Wien] An error while performing SCF
Dear Pieper Thank you for your consistent cooperation. The statement of dayfile is Show dayfile Calculating SCF in /root/SCF on fedora17 with PID 4016 using WIEN2k_12.1 (Release 22/7/2012) in /root/w2k12 start (Thu Apr 18 19:38:37 CST 2013) with lapw0 (40/99 to go) cycle 1 (Thu Apr 18 19:38:37 CST 2013) (40/99 to go) > lapw0 (19:38:37) 5.102u 0.072s 0:05.26 98.2% 0+0k 3328+3344io 17pf+0w > lapw1 -up -c (19:38:42) 92.440u 1.136s 1:34.93 98.5% 0+0k > 8656+190936io 43pf+0w > lapw1 -dn -c (19:40:17) 97.135u 1.081s 1:38.90 99.3% 0+0k 0+190880io > 0pf+0w > lapw2 -up-c (19:41:56) Now in using 12.1 version as mentioned in showday file. All the calculations, I have done, are the same. I mean same calculations are running fine with version 8 of wien2k. So what should I do in next? True Regards M. Sajjad On Fri, Apr 19, 2013 at 3:48 PM, pieper wrote: > Dear Sajjad, > > good to know that you have found the button 'show dayfile' ... but what > does the dayfile say? It should give more details than STDOUT. > > Are you using Wien2k-8 now? In that case an update might be a good idea. > > Is this case larger than the cases you calculated without errors? With 4GB > on core i5 you may run into memory limits with a magnetic "transition metal > doped CdTe for 25 percent doping concentration" (see UG installation > section for memory requirements). > > Best luck, > > Martin Pieper > > > > > On Fri, 19 Apr 2013 12:49:06 +0800, Muhammad Sajjad > wrote: > > Dear Pieper > > Yes I have "show dayfile". i m using w2web. YES I have successfully > > completed my calculations with this system but i used wien2k version 8. > No > > error appears in initialization. one more thing, I have run same SCF on > > wien2k version 8 and it is finished successfully. I am running spin > > polarized calculations. In this case Lattice constant is 6.109 A.Kindly > > help me to solve this problem. > > Regards > > M. Sajjad > > > > > > On Fri, Apr 19, 2013 at 12:31 AM, pieper > wrote: > > > >> Dear Sajjad, > >> > >> you still is next to no information - I doubt anybody can help you. > >> > >> One of the first things you should do is take a look into the dayfile > (if > >> you use w2web its in the utilities menu). > >> > >> Did you succeed with any calculations on your Lenovo laptop? > >> -->If no, try TiC, following the UG until it works. > >> > >> -->If yes, did you succeed to run a SCF with that struct file? Maybe in > a > >> fresh directory (new case)? > >> > >>-->>If no, did you use w2web? At least for the setup? Were there any > >> errors/warnings during initialization? > >> > >>-->>If yes, what did you change after the successful run? > >> > >> I am a little suspicious about you mentioning 'lapw2c': Is this a > complex > >> case (magnetic or without inversion)? > >> > >> Best luck, > >> > >> Martin Pieper > >> > >> On Thu, 18 Apr 2013 23:51:18 +0800, Muhammad Sajjad > > >> wrote: > >> > Respected members > >> > > >> > Sorry, some text was missing in the first mail. Please read the > >> following > >> > now. > >> > > >> > I am using wien2k_12 version. I tried to perform an SCF for a > >> > transition > >> > metal doped CdTe for 25 percent doping concentration. My system is > >> Lenovo > >> > (laptop) core i5 with 4GB RAM. > >> > When SCF starts, it proceeds as > >> > Show STDOUT > >> > > >> > LAPW0 END > >> > LAPW1 END > >> > LAPW1 END > >> > After this, SCF runs for long time on *lapw2c. * > >> > > >> > *When *I checked the error file, then found an error " error in > lapw2" > >> > > >> > Please help me to overcome this problem. > >> > > >> > True Regards > >> > > >> > M. Sajjad > >> > >> -- > >> Dr. Martin Pieper > >> Karl-Franzens University > >> Experimentalphysik > >> Universitätsplatz 5 > >> A-8010 Graz > >> Austria > >> Tel. +43-316-380-8564 > >> ___ > >> 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 > >> > > -- > Dr. Martin Pieper > Karl-Franzens University > Experimentalphysik > Universitätsplatz 5 > A-8010 Graz > Austria > Tel. +43-316-380-8564 > ___ > 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
Re: [Wien] Hi
Gimmickt Sent from my BlackBerry wireless device from MTN -Original Message- From: Mathrubutham Rajagopalan Sender: wien-boun...@zeus.theochem.tuwien.ac.at Date: Fri, 19 Apr 2013 03:56:49 To: A Mailing list for WIEN2k users Reply-To: A Mailing list for WIEN2k users Subject: [Wien] Hi ___ 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
Re: [Wien] Hi
Greetings from Rajagopalan Chennai Recently we have installed WIEN2K in our DELL server We are using version wien2k_ 12.1 We compiled without any error and tested for number of systems. We are now running for a system Co2FeSi We are facing the problem of plane wave exhausted From your previous mail I replaced lopw.f in SRC_lapw1 I compiled again the whole code Still I face the same problem After compilation in SRC_lapw1 (make and make complex !!!), did you: cp lapw1 lapw1c .. ?? (Eventually also for mpi ...) The system is running with out any problem in the previous versions How to overcome this problem Regards and greetings Rajagopalan -- */ Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 /* ___ 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.atWWW: 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
Re: [Wien] Multicore on i7 iMac
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 Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users 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 22ETEST: .381681805000 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 23ETEST: .294226365000 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. Ag
[Wien] Hi
Dear Developers Greetings from Rajagopalan Chennai Recently we have installed WIEN2K in our DELL server We are using version wien2k_ 12.1 We compiled without any error and tested for number of systems. We are now running for a system Co2FeSi We are facing the problem of plane wave exhausted >From your previous mail I replaced lopw.f in SRC_lapw1 I compiled again the whole code Still I face the same problem The system is running with out any problem in the previous versions How to overcome this problem Regards and greetings Rajagopalan -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * ___ 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] An error while performing SCF
Dear Sajjad, good to know that you have found the button 'show dayfile' ... but what does the dayfile say? It should give more details than STDOUT. Are you using Wien2k-8 now? In that case an update might be a good idea. Is this case larger than the cases you calculated without errors? With 4GB on core i5 you may run into memory limits with a magnetic "transition metal doped CdTe for 25 percent doping concentration" (see UG installation section for memory requirements). Best luck, Martin Pieper On Fri, 19 Apr 2013 12:49:06 +0800, Muhammad Sajjad wrote: > Dear Pieper > Yes I have "show dayfile". i m using w2web. YES I have successfully > completed my calculations with this system but i used wien2k version 8. No > error appears in initialization. one more thing, I have run same SCF on > wien2k version 8 and it is finished successfully. I am running spin > polarized calculations. In this case Lattice constant is 6.109 A.Kindly > help me to solve this problem. > Regards > M. Sajjad > > > On Fri, Apr 19, 2013 at 12:31 AM, pieper wrote: > >> Dear Sajjad, >> >> you still is next to no information - I doubt anybody can help you. >> >> One of the first things you should do is take a look into the dayfile (if >> you use w2web its in the utilities menu). >> >> Did you succeed with any calculations on your Lenovo laptop? >> -->If no, try TiC, following the UG until it works. >> >> -->If yes, did you succeed to run a SCF with that struct file? Maybe in a >> fresh directory (new case)? >> >>-->>If no, did you use w2web? At least for the setup? Were there any >> errors/warnings during initialization? >> >>-->>If yes, what did you change after the successful run? >> >> I am a little suspicious about you mentioning 'lapw2c': Is this a complex >> case (magnetic or without inversion)? >> >> Best luck, >> >> Martin Pieper >> >> On Thu, 18 Apr 2013 23:51:18 +0800, Muhammad Sajjad >> wrote: >> > Respected members >> > >> > Sorry, some text was missing in the first mail. Please read the >> following >> > now. >> > >> > I am using wien2k_12 version. I tried to perform an SCF for a >> > transition >> > metal doped CdTe for 25 percent doping concentration. My system is >> Lenovo >> > (laptop) core i5 with 4GB RAM. >> > When SCF starts, it proceeds as >> > Show STDOUT >> > >> > LAPW0 END >> > LAPW1 END >> > LAPW1 END >> > After this, SCF runs for long time on *lapw2c. * >> > >> > *When *I checked the error file, then found an error " error in lapw2" >> > >> > Please help me to overcome this problem. >> > >> > True Regards >> > >> > M. Sajjad >> >> -- >> Dr. Martin Pieper >> Karl-Franzens University >> Experimentalphysik >> Universitätsplatz 5 >> A-8010 Graz >> Austria >> Tel. +43-316-380-8564 >> ___ >> 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 >> -- Dr. Martin Pieper Karl-Franzens University Experimentalphysik Universitätsplatz 5 A-8010 Graz Austria Tel. +43-316-380-8564 ___ 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
