On Thu, Jul 9, 2015 at 9:28 AM, Ludwig, Stephan <[email protected]> wrote: > Hello, > > I would like to check convergency but my scf calculations do not start... > > I need a huge cutoff because my cell contains 236 atoms and is pretty huge.
this is nonsense, the planewave cutoff is unrelated to the size of the system. > On my own Pc (with just 4 procs) I found out that with cutoffs lower than > 200 I'm far, far away from convergence. then you may be doing something wrong. also, convergence with respect to what? at such large planewave cutoffs you're likely better off with normconserving pseudopotentials. this all sounds a bit like you need to spend some time at a group that is well experienced in doing QE calculations and get some proper oversight and hands on training. axel. > > Thanks and Regards > > Stephan > > -----Original message----- > From: Gabriel Greene <[email protected]> > Sent: Thursday 9th July 2015 12:53 > To: PWSCF Forum <[email protected]> > Subject: Re: [Pw_forum] no scf started for huge system > > > Why do you need such a big wavefunction cutoff? > > ecutwfc=200 is pretty big (400 is extreme)...have you checked convergence? > > ________________________________ > From: [email protected] [[email protected]] on behalf of > Ludwig, Stephan [[email protected]] > Sent: Thursday, July 09, 2015 11:48 AM > To: PWSCF Forum > Subject: Re: [Pw_forum] no scf started for huge system > > Hello, > > I tried found out that when I increase ecutwfc to 400 I receive an error > message: > > > Initial potential from superposition of free atoms > > starting charge 875.99411, renormalised to 876.00000 > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine diropn (3): > wrong record length > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > -------------------------------------------------------------------------- > MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD > with errorcode 1. > > NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. > You may or may not see output from other processes, depending on > exactly when Open MPI kills them. > ------------------------------------------------------------ > > > > Does anybody know what this means? > > > Thanks and Regards > > > Stephan > > > -----Original message----- > From: Ludwig, Stephan <[email protected]> > Sent: Thursday 9th July 2015 12:42 > To: Forum, PWSCF ([email protected]) <[email protected]> > Subject: [Pw_forum] no scf started for huge system > > Hello > > I try to do scf calculation for an organic salt with 236 atoms in a unit > cell. > > I'm working on a cluster using 45 procs for the calculation. > > Within the allowed time span (2 days) these procs do not even start the scf > cycles. > > The last part of the output data is: > > > Largest allocated arrays est. size (Mb) dimensions > Kohn-Sham Wavefunctions 7508.34 Mb ( 935488, 526) > NL pseudopotentials 20098.38 Mb ( 935488, 1408) > Each V/rho on FFT grid 243.00 Mb (15925248) > Each G-vector array 57.08 Mb ( 7481721) > G-vector shells 14.43 Mb ( 1891088) > Largest temporary arrays est. size (Mb) dimensions > Auxiliary wavefunctions 30033.37 Mb ( 935488, 2104) > Each subspace H/S matrix 67.55 Mb ( 2104, 2104) > Each <psi_i|beta_j> matrix 11.30 Mb ( 1408, 526) > Arrays for rho mixing 1944.00 Mb (15925248, 8) > > Check: negative/imaginary core charge= -0.000001 0.000000 > > Initial potential from superposition of free atoms > > > > starting charge 875.99411, renormalised to 876.00000 > Starting wfc are 704 randomized atomic wfcs > > > > Then the job cancels due to time limit. > > I want to be sure that this happens just because of the fact that the system > is too huge and not because I made some bad mistake. > > My input file looks like this: > > > &CONTROL > title = 'etot_vs_ecutwfc' , > calculation = 'scf' , > wf_collect = .FALSE., > outdir = './' , > wfcdir = './' , > pseudo_dir = '/home/st/st_st/st_phy72394/pseudo/' , > prefix = 'MeDH-TTPetot_vs_ecutwfc' , > / > &SYSTEM > ibrav = -12, > A = 32.783 , > B = 7.995 , > C = 11.170 , > cosAB = 0 , > cosAC = -0.132602381688 , > cosBC = 0 , > nat = 236, > ntyp = 5, > ecutwfc = 200, > occupations = 'smearing' , > degauss = 0.02 , > smearing = 'gaussian' , > exxdiv_treatment = 'gygi-baldereschi' , > / > &ELECTRONS > conv_thr = 1.0D-8 > / > ATOMIC_SPECIES > H 1.00790 H.pz-rrkjus_psl.0.1.UPF > C 12.01100 C.pz-n-rrkjus_psl.0.1.UPF > F 18.98800 F.pz-n-rrkjus_psl.0.1.UPF > S 32.06500 S.pz-n-rrkjus_psl.0.1.UPF > As 74.92200 As.pz-n-rrkjus_psl.0.2.UPF > ATOMIC_POSITIONS angstroms > S 5.52835 0.29521 2.16999 > S 21.91985 4.29246 2.16999 > S 4.78777 7.69929 7.70567 > S 21.17927 3.70204 7.70567 > S 8.91117 6.37745 3.91040 > S 25.30267 2.38020 3.91040 > S 8.17058 1.61705 9.44608 > S 24.56208 5.61430 9.44608 > S 8.53628 0.30838 1.68728 > S 24.92778 4.30563 1.68728 > S 7.79569 7.68612 7.22296 > S 24.18719 3.68887 7.22296 > S 5.91488 6.35256 4.41083 > S 22.30638 2.35531 4.41083 > S 5.17429 1.64194 9.94651 > S 21.56579 5.63919 9.94651 > As 31.25307 7.42312 4.40640 > As 14.86156 3.42587 4.40640 > As 30.51248 0.57138 9.94208 > As 14.12098 4.56863 9.94208 > S 22.77175 0.24544 7.42335 > S 6.38025 4.24269 7.42335 > S 23.51233 7.74906 1.88767 > S 7.12083 3.75181 1.88767 > S 22.41272 6.31548 5.17143 > S 6.02122 2.31823 5.17143 > S 21.67213 1.67902 10.70711 > S 5.28063 5.67627 10.70711 > S 19.75130 0.27959 7.86510 > S 3.35980 4.27684 7.86510 > S 20.49188 7.71491 2.32941 > S 4.10038 3.71766 2.32941 > S 19.39879 6.33792 5.62425 > S 3.00729 2.34067 5.62425 > S 20.13937 1.65658 0.08857 > S 3.74787 5.65383 0.08857 > S 25.96310 0.08881 6.99046 > S 9.57160 4.08606 6.99046 > S 26.70368 7.90569 1.45478 > S 10.31218 3.90844 1.45478 > S 25.56056 6.28376 4.68983 > S 9.16906 2.28651 4.68983 > S 24.81997 1.71074 10.22551 > S 8.42848 5.70799 10.22551 > S 12.08748 6.57702 3.54505 > S 28.47898 2.57977 3.54505 > S 11.34689 1.41748 9.08073 > S 27.73839 5.41473 9.08073 > S 11.74373 0.68898 1.53781 > S 28.13523 4.68623 1.53781 > S 11.00315 7.30552 7.07349 > S 27.39465 3.30827 7.07349 > C 2.50124 7.97352 2.72134 > C 18.89274 3.97627 2.72134 > C 1.76066 0.02098 8.25702 > C 18.15215 4.01823 8.25702 > H 2.98979 0.63970 2.22534 > H 19.38129 4.63695 2.22534 > H 2.24920 7.35480 7.76102 > H 18.64071 3.35755 7.76102 > H 1.85588 0.41427 3.28266 > H 18.24738 4.41152 3.28266 > H 1.11530 7.58023 8.81834 > H 17.50680 3.58298 8.81834 > H 2.05231 7.38359 2.11352 > H 18.44381 3.38634 2.11352 > H 1.31173 0.61091 7.64920 > H 17.70323 4.60816 7.64920 > F 32.09159 6.20228 3.55280 > F 15.70009 2.20503 3.55280 > F 31.35101 1.79222 9.08848 > F 14.95951 5.78947 9.08848 > F 31.99917 0.61481 3.45094 > F 15.60767 4.61206 3.45094 > F 31.25859 7.37969 8.98662 > F 14.86709 3.38244 8.98662 > F 30.39326 0.65482 5.22458 > F 14.00176 4.65207 5.22458 > F 29.65268 7.33968 10.76026 > F 13.26118 3.34243 10.76026 > F 30.47339 6.23106 5.35854 > F 14.08189 2.23381 5.35854 > F 29.73280 1.76344 10.89422 > F 13.34130 5.76069 10.89422 > F 29.96030 7.30601 3.28598 > F 13.56880 3.30876 3.28598 > F 29.21972 0.68849 8.82166 > F 12.82821 4.68574 8.82166 > F -0.26088 7.52461 5.52461 > F 16.13062 3.52736 5.52461 > F -1.00147 0.46989 11.06029 > F 15.39003 4.46714 11.06029 > C 4.77264 7.25965 3.40666 > C 21.16414 3.26240 3.40666 > C 4.03205 0.73485 8.94234 > C 20.42355 4.73210 8.94234 > C 7.12868 7.79932 2.56191 > C 23.52018 3.80207 2.56191 > C 6.38809 0.19518 8.09759 > C 22.77959 4.19243 8.09759 > C 24.86295 7.22306 5.97079 > C 8.47145 3.22581 5.97079 > C 25.60353 0.77144 0.43510 > C 9.21203 4.76869 0.43510 > C 18.61690 7.45190 6.77235 > C 2.22540 3.45465 6.77235 > C 19.35749 0.54260 1.23667 > C 2.96599 4.53985 1.23667 > C 11.00638 7.55584 2.60731 > C 27.39788 3.55859 2.60731 > C 10.26580 0.43866 8.14299 > C 26.65730 4.43591 8.14299 > C 9.65436 7.44215 2.72245 > C 26.04587 3.44490 2.72245 > C 8.91378 0.55235 8.25813 > C 25.30528 4.54960 8.25813 > C 16.66566 0.56358 7.82192 > C 0.27416 4.56083 7.82192 > C 17.40624 7.43092 2.28624 > C 1.01474 3.43367 2.28624 > H 17.33387 0.90270 8.42088 > H 0.94237 4.89995 8.42088 > H 18.07446 7.09180 2.88520 > H 1.68295 3.09455 2.88520 > H 15.99844 0.08734 8.32234 > H -0.39307 4.08459 8.32234 > H 16.73902 7.90716 2.78666 > H 0.34752 3.90991 2.78666 > H 16.25380 1.29452 7.35581 > H -0.13770 5.29177 7.35581 > H 16.99438 6.69998 1.82013 > H 0.60288 2.70273 1.82013 > C 2.84149 6.31548 4.62008 > C 19.23299 2.31823 4.62008 > C 2.10091 1.67902 10.15576 > C 18.49241 5.67627 10.15576 > H 3.50975 5.72019 4.96440 > H 19.90125 1.72294 4.96440 > H 2.76917 2.27431 10.50008 > H 19.16067 6.27156 10.50008 > H 2.12009 5.80314 4.23922 > H 18.51159 1.80589 4.23922 > H 1.37951 2.19136 9.77491 > H 17.77101 6.18861 9.77491 > H 2.49999 6.86149 5.33308 > H 18.89149 2.86424 5.33308 > H 1.75941 1.13301 10.86876 > H 18.15091 5.13026 10.86876 > C 16.35379 6.90785 5.93536 > C -0.03771 2.91060 5.93536 > C 17.09438 1.08665 0.39968 > C 0.70288 5.08390 0.39968 > H 16.84589 6.32182 5.35300 > H 0.45439 2.32457 5.35300 > H 16.10531 1.67268 10.88868 > H -0.28619 5.66993 10.88868 > H 15.86389 7.54510 5.40947 > H -0.52761 3.54785 5.40947 > H 15.12331 0.44940 10.94515 > H -1.26819 4.44665 10.94515 > H 15.74245 6.39404 6.46678 > H -0.64905 2.39679 6.46678 > H 16.48303 1.60046 0.93110 > H 0.09153 5.59771 0.93110 > C 17.30660 7.62854 6.82992 > C 0.91510 3.63129 6.82992 > C 18.04719 0.36596 1.29424 > C 1.65569 4.36321 1.29424 > C 3.44486 7.19037 3.56498 > C 19.83636 3.19312 3.56498 > C 2.70427 0.80413 9.10066 > C 19.09577 4.80138 9.10066 > C 7.30907 6.93029 3.56166 > C 23.70057 2.93304 3.56166 > C 6.56849 1.06421 9.09734 > C 22.95999 5.06146 9.09734 > C 23.51465 7.25282 6.17782 > C 7.12315 3.25557 6.17782 > C 24.25523 0.74168 0.64214 > C 7.86373 4.73893 0.64214 > C 21.16001 7.74028 6.99710 > C 4.76851 3.74303 6.99710 > C 21.90060 0.25422 1.46142 > C 5.50910 4.25147 1.46142 > C 21.00252 6.87857 5.99071 > C 4.61102 2.88132 5.99071 > C 21.74310 1.11593 0.45503 > C 5.35160 5.11318 0.45503 > C 27.41664 7.76370 5.98186 > C 11.02514 3.76645 5.98186 > C 28.15722 0.23080 0.44618 > C 11.76572 4.22805 0.44618 > H 27.59489 0.54455 5.42718 > H 11.20339 4.54180 5.42718 > H 26.85431 7.44995 10.96286 > H 10.46280 3.45270 10.96286 > H 28.18126 7.63147 6.56310 > H 11.78976 3.63422 6.56310 > H 28.92184 0.36303 1.02742 > H 12.53034 4.36028 1.02742 > C 27.26323 6.60922 5.13933 > C 10.87173 2.61197 5.13933 > C 26.52265 1.38528 10.67501 > C 10.13115 5.38253 10.67501 > H 27.61795 5.83339 5.59879 > H 11.22645 1.83614 5.59879 > H 28.35854 2.16111 0.06311 > H 11.96704 6.15836 0.06311 > H 27.78169 6.73853 4.33001 > H 11.39019 2.74128 4.33001 > H 27.04111 1.25597 9.86569 > H 10.64961 5.25322 9.86569 > C 13.44202 0.18298 1.85556 > C 29.83352 4.18023 1.85556 > C 12.70144 7.81152 7.39124 > C 29.09294 3.81427 7.39124 > H 13.72839 7.55876 1.16581 > H 30.11989 3.56151 1.16581 > H 12.98780 0.43574 6.70150 > H 29.37930 4.43299 6.70150 > H 14.02273 0.95930 1.82235 > H 30.41423 4.95655 1.82235 > H 13.28214 7.03520 7.35803 > H 29.67364 3.03795 7.35803 > C 13.55775 7.53144 3.17416 > C 29.94925 3.53419 3.17416 > C 12.81716 0.46306 8.70984 > C 29.20866 4.46031 8.70984 > H 13.68661 0.21518 3.85616 > H 30.07811 4.21243 3.85616 > H 12.94602 7.77932 9.39184 > H 29.33752 3.78207 9.39184 > H 14.33307 6.94883 3.18191 > H 30.72457 2.95158 3.18191 > H 13.59248 1.04567 8.71759 > H 29.98398 5.04292 8.71759 > K_POINTS automatic > 1 2 2 0 0 0 > > > Has anybody made similar experiences? Any ideas how to come at least to a > scf calculation? > > Does anybody know any tricks and hints for huge systems? > > > Thanks and regards > > > Stephan > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer [email protected] http://goo.gl/1wk0 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy. _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
