<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto"><div>For a given cutoff as you increase the cell the number of basis functions increases automatically. The cutoff is mostly a property of the type of atoms (and type of pseudo) involved an can be reasonably estimated in simple cells... Take a simple molecule containing the same atoms and similar type of bonds. What is the energy criterion that you are using ? Might be too tight.</div><div>Check convergence of forces and stress as well keeping in mind that 1d-4 is a very small force and 0.5 kbar is a small pressure ( for normally stiff materials) for organic crystals you may need to reduce this. Estimate how much this would change in terms of lattice parameter and adapt to it.<br><br>stefano <div>(sent from my phone)</div></div><div><br>On 10 Jul 2015, at 16:07, Ludwig, Stephan <<a href="mailto:stephan.ludwig@pi1.physik.uni-stuttgart.de">stephan.ludwig@pi1.physik.uni-stuttgart.de</a>> wrote:<br><br></div><blockquote type="cite"><div>
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<title>RE: [Pw_forum] no scf started for huge system</title>
<p hasownproperty="function hasOwnProperty() {
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wrap="">On Thu, Jul 9, 2015 at 9:28 AM, Ludwig, Stephan<br><<a href="mailto:stephan.ludwig@pi1.physik.uni-stuttgart.de">stephan.ludwig@pi1.physik.uni-stuttgart.de</a>> wrote:<br>> Hello,<br>><br>> I would like to check convergency but my scf calculations do not start...<br>><br>> I need a huge cutoff because my cell contains 236 atoms and is pretty huge.<br><br>this is nonsense, the planewave cutoff is unrelated to the size of the system.<br><br>> On my own Pc (with just 4 procs) I found out that with cutoffs lower than<br>> 200 I'm far, far away from convergence.<br><br>then you may be doing something wrong. also, convergence with respect to what?<br>at such large planewave cutoffs you're likely better off with<br>normconserving pseudopotentials.<br><br>this all sounds a bit like you need to spend some time at a group that<br>is well experienced in doing QE calculations and get some proper<br>oversight and hands on training.<br><br>axel.<br><br>><br>> Thanks and Regards<br>><br>> Stephan<br>><br>> -----Original message-----<br>> From: Gabriel Greene <<a href="mailto:gabriel.greene@tyndall.ie">gabriel.greene@tyndall.ie</a>><br>> Sent: Thursday 9th July 2015 12:53<br>> To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>> Subject: Re: [Pw_forum] no scf started for huge system<br>><br>><br>> Why do you need such a big wavefunction cutoff?<br>><br>> ecutwfc=200 is pretty big (400 is extreme)...have you checked convergence?<br>><br>> ________________________________<br>> From: <a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a> [<a href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</a>] on behalf of<br>> Ludwig, Stephan [<a href="mailto:stephan.ludwig@pi1.physik.uni-stuttgart.de">stephan.ludwig@pi1.physik.uni-stuttgart.de</a>]<br>> Sent: Thursday, July 09, 2015 11:48 AM<br>> To: PWSCF Forum<br>> Subject: Re: [Pw_forum] no scf started for huge system<br>><br>> Hello,<br>><br>> I tried found out that when I increase ecutwfc to 400 I receive an error<br>> message:<br>><br>><br>> Initial potential from superposition of free atoms<br>><br>> starting charge 875.99411, renormalised to 876.00000<br>><br>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>> Error in routine diropn (3):<br>> wrong record length<br>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>><br>> stopping ...<br>> --------------------------------------------------------------------------<br>> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD<br>> with errorcode 1.<br>><br>> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.<br>> You may or may not see output from other processes, depending on<br>> exactly when Open MPI kills them.<br>> ------------------------------------------------------------<br>><br>> <br>><br>> Does anybody know what this means?<br>><br>><br>> Thanks and Regards<br>><br>><br>> Stephan<br>><br>><br>> -----Original message-----<br>> From: Ludwig, Stephan <<a href="mailto:stephan.ludwig@pi1.physik.uni-stuttgart.de">stephan.ludwig@pi1.physik.uni-stuttgart.de</a>><br>> Sent: Thursday 9th July 2015 12:42<br>> To: Forum, PWSCF (<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>) <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>> Subject: [Pw_forum] no scf started for huge system<br>><br>> Hello<br>><br>> I try to do scf calculation for an organic salt with 236 atoms in a unit<br>> cell.<br>><br>> I'm working on a cluster using 45 procs for the calculation.<br>><br>> Within the allowed time span (2 days) these procs do not even start the scf<br>> cycles.<br>><br>> The last part of the output data is:<br>><br>><br>> Largest allocated arrays est. size (Mb) dimensions<br>> Kohn-Sham Wavefunctions 7508.34 Mb ( 935488, 526)<br>> NL pseudopotentials 20098.38 Mb ( 935488, 1408)<br>> Each V/rho on FFT grid 243.00 Mb (15925248)<br>> Each G-vector array 57.08 Mb ( 7481721)<br>> G-vector shells 14.43 Mb ( 1891088)<br>> Largest temporary arrays est. size (Mb) dimensions<br>> Auxiliary wavefunctions 30033.37 Mb ( 935488, 2104)<br>> Each subspace H/S matrix 67.55 Mb ( 2104, 2104)<br>> Each <psi_i|beta_j> matrix 11.30 Mb ( 1408, 526)<br>> Arrays for rho mixing 1944.00 Mb (15925248, 8)<br>><br>> Check: negative/imaginary core charge= -0.000001 0.000000<br>><br>> Initial potential from superposition of free atoms<br>><br>> <br>><br>> starting charge 875.99411, renormalised to 876.00000<br>> Starting wfc are 704 randomized atomic wfcs<br>><br>> <br>><br>> Then the job cancels due to time limit.<br>><br>> I want to be sure that this happens just because of the fact that the system<br>> is too huge and not because I made some bad mistake.<br>><br>> My input file looks like this:<br>><br>><br>> &CONTROL<br>> title = 'etot_vs_ecutwfc' ,<br>> calculation = 'scf' ,<br>> wf_collect = .FALSE.,<br>> outdir = './' ,<br>> wfcdir = './' ,<br>> pseudo_dir = '/home/st/st_st/st_phy72394/pseudo/' ,<br>> prefix = 'MeDH-TTPetot_vs_ecutwfc' ,<br>> /<br>> &SYSTEM<br>> ibrav = -12,<br>> A = 32.783 ,<br>> B = 7.995 ,<br>> C = 11.170 ,<br>> cosAB = 0 ,<br>> cosAC = -0.132602381688 ,<br>> cosBC = 0 ,<br>> nat = 236,<br>> ntyp = 5,<br>> ecutwfc = 200,<br>> occupations = 'smearing' ,<br>> degauss = 0.02 ,<br>> smearing = 'gaussian' ,<br>> exxdiv_treatment = 'gygi-baldereschi' ,<br>> /<br>> &ELECTRONS<br>> conv_thr = 1.0D-8<br>> /<br>> ATOMIC_SPECIES<br>> H 1.00790 H.pz-rrkjus_psl.0.1.UPF<br>> C 12.01100 C.pz-n-rrkjus_psl.0.1.UPF<br>> F 18.98800 F.pz-n-rrkjus_psl.0.1.UPF<br>> S 32.06500 S.pz-n-rrkjus_psl.0.1.UPF<br>> As 74.92200 As.pz-n-rrkjus_psl.0.2.UPF<br>> ATOMIC_POSITIONS angstroms<br>> S 5.52835 0.29521 2.16999<br>> S 21.91985 4.29246 2.16999<br>> S 4.78777 7.69929 7.70567<br>> S 21.17927 3.70204 7.70567<br>> S 8.91117 6.37745 3.91040<br>> S 25.30267 2.38020 3.91040<br>> S 8.17058 1.61705 9.44608<br>> S 24.56208 5.61430 9.44608<br>> S 8.53628 0.30838 1.68728<br>> S 24.92778 4.30563 1.68728<br>> S 7.79569 7.68612 7.22296<br>> S 24.18719 3.68887 7.22296<br>> S 5.91488 6.35256 4.41083<br>> S 22.30638 2.35531 4.41083<br>> S 5.17429 1.64194 9.94651<br>> S 21.56579 5.63919 9.94651<br>> As 31.25307 7.42312 4.40640<br>> As 14.86156 3.42587 4.40640<br>> As 30.51248 0.57138 9.94208<br>> As 14.12098 4.56863 9.94208<br>> S 22.77175 0.24544 7.42335<br>> S 6.38025 4.24269 7.42335<br>> S 23.51233 7.74906 1.88767<br>> S 7.12083 3.75181 1.88767<br>> S 22.41272 6.31548 5.17143<br>> S 6.02122 2.31823 5.17143<br>> S 21.67213 1.67902 10.70711<br>> S 5.28063 5.67627 10.70711<br>> S 19.75130 0.27959 7.86510<br>> S 3.35980 4.27684 7.86510<br>> S 20.49188 7.71491 2.32941<br>> S 4.10038 3.71766 2.32941<br>> S 19.39879 6.33792 5.62425<br>> S 3.00729 2.34067 5.62425<br>> S 20.13937 1.65658 0.08857<br>> S 3.74787 5.65383 0.08857<br>> S 25.96310 0.08881 6.99046<br>> S 9.57160 4.08606 6.99046<br>> S 26.70368 7.90569 1.45478<br>> S 10.31218 3.90844 1.45478<br>> S 25.56056 6.28376 4.68983<br>> S 9.16906 2.28651 4.68983<br>> S 24.81997 1.71074 10.22551<br>> S 8.42848 5.70799 10.22551<br>> S 12.08748 6.57702 3.54505<br>> S 28.47898 2.57977 3.54505<br>> S 11.34689 1.41748 9.08073<br>> S 27.73839 5.41473 9.08073<br>> S 11.74373 0.68898 1.53781<br>> S 28.13523 4.68623 1.53781<br>> S 11.00315 7.30552 7.07349<br>> S 27.39465 3.30827 7.07349<br>> C 2.50124 7.97352 2.72134<br>> C 18.89274 3.97627 2.72134<br>> C 1.76066 0.02098 8.25702<br>> C 18.15215 4.01823 8.25702<br>> H 2.98979 0.63970 2.22534<br>> H 19.38129 4.63695 2.22534<br>> H 2.24920 7.35480 7.76102<br>> H 18.64071 3.35755 7.76102<br>> H 1.85588 0.41427 3.28266<br>> H 18.24738 4.41152 3.28266<br>> H 1.11530 7.58023 8.81834<br>> H 17.50680 3.58298 8.81834<br>> H 2.05231 7.38359 2.11352<br>> H 18.44381 3.38634 2.11352<br>> H 1.31173 0.61091 7.64920<br>> H 17.70323 4.60816 7.64920<br>> F 32.09159 6.20228 3.55280<br>> F 15.70009 2.20503 3.55280<br>> F 31.35101 1.79222 9.08848<br>> F 14.95951 5.78947 9.08848<br>> F 31.99917 0.61481 3.45094<br>> F 15.60767 4.61206 3.45094<br>> F 31.25859 7.37969 8.98662<br>> F 14.86709 3.38244 8.98662<br>> F 30.39326 0.65482 5.22458<br>> F 14.00176 4.65207 5.22458<br>> F 29.65268 7.33968 10.76026<br>> F 13.26118 3.34243 10.76026<br>> F 30.47339 6.23106 5.35854<br>> F 14.08189 2.23381 5.35854<br>> F 29.73280 1.76344 10.89422<br>> F 13.34130 5.76069 10.89422<br>> F 29.96030 7.30601 3.28598<br>> F 13.56880 3.30876 3.28598<br>> F 29.21972 0.68849 8.82166<br>> F 12.82821 4.68574 8.82166<br>> F -0.26088 7.52461 5.52461<br>> F 16.13062 3.52736 5.52461<br>> F -1.00147 0.46989 11.06029<br>> F 15.39003 4.46714 11.06029<br>> C 4.77264 7.25965 3.40666<br>> C 21.16414 3.26240 3.40666<br>> C 4.03205 0.73485 8.94234<br>> C 20.42355 4.73210 8.94234<br>> C 7.12868 7.79932 2.56191<br>> C 23.52018 3.80207 2.56191<br>> C 6.38809 0.19518 8.09759<br>> C 22.77959 4.19243 8.09759<br>> C 24.86295 7.22306 5.97079<br>> C 8.47145 3.22581 5.97079<br>> C 25.60353 0.77144 0.43510<br>> C 9.21203 4.76869 0.43510<br>> C 18.61690 7.45190 6.77235<br>> C 2.22540 3.45465 6.77235<br>> C 19.35749 0.54260 1.23667<br>> C 2.96599 4.53985 1.23667<br>> C 11.00638 7.55584 2.60731<br>> C 27.39788 3.55859 2.60731<br>> C 10.26580 0.43866 8.14299<br>> C 26.65730 4.43591 8.14299<br>> C 9.65436 7.44215 2.72245<br>> C 26.04587 3.44490 2.72245<br>> C 8.91378 0.55235 8.25813<br>> C 25.30528 4.54960 8.25813<br>> C 16.66566 0.56358 7.82192<br>> C 0.27416 4.56083 7.82192<br>> C 17.40624 7.43092 2.28624<br>> C 1.01474 3.43367 2.28624<br>> H 17.33387 0.90270 8.42088<br>> H 0.94237 4.89995 8.42088<br>> H 18.07446 7.09180 2.88520<br>> H 1.68295 3.09455 2.88520<br>> H 15.99844 0.08734 8.32234<br>> H -0.39307 4.08459 8.32234<br>> H 16.73902 7.90716 2.78666<br>> H 0.34752 3.90991 2.78666<br>> H 16.25380 1.29452 7.35581<br>> H -0.13770 5.29177 7.35581<br>> H 16.99438 6.69998 1.82013<br>> H 0.60288 2.70273 1.82013<br>> C 2.84149 6.31548 4.62008<br>> C 19.23299 2.31823 4.62008<br>> C 2.10091 1.67902 10.15576<br>> C 18.49241 5.67627 10.15576<br>> H 3.50975 5.72019 4.96440<br>> H 19.90125 1.72294 4.96440<br>> H 2.76917 2.27431 10.50008<br>> H 19.16067 6.27156 10.50008<br>> H 2.12009 5.80314 4.23922<br>> H 18.51159 1.80589 4.23922<br>> H 1.37951 2.19136 9.77491<br>> H 17.77101 6.18861 9.77491<br>> H 2.49999 6.86149 5.33308<br>> H 18.89149 2.86424 5.33308<br>> H 1.75941 1.13301 10.86876<br>> H 18.15091 5.13026 10.86876<br>> C 16.35379 6.90785 5.93536<br>> C -0.03771 2.91060 5.93536<br>> C 17.09438 1.08665 0.39968<br>> C 0.70288 5.08390 0.39968<br>> H 16.84589 6.32182 5.35300<br>> H 0.45439 2.32457 5.35300<br>> H 16.10531 1.67268 10.88868<br>> H -0.28619 5.66993 10.88868<br>> H 15.86389 7.54510 5.40947<br>> H -0.52761 3.54785 5.40947<br>> H 15.12331 0.44940 10.94515<br>> H -1.26819 4.44665 10.94515<br>> H 15.74245 6.39404 6.46678<br>> H -0.64905 2.39679 6.46678<br>> H 16.48303 1.60046 0.93110<br>> H 0.09153 5.59771 0.93110<br>> C 17.30660 7.62854 6.82992<br>> C 0.91510 3.63129 6.82992<br>> C 18.04719 0.36596 1.29424<br>> C 1.65569 4.36321 1.29424<br>> C 3.44486 7.19037 3.56498<br>> C 19.83636 3.19312 3.56498<br>> C 2.70427 0.80413 9.10066<br>> C 19.09577 4.80138 9.10066<br>> C 7.30907 6.93029 3.56166<br>> C 23.70057 2.93304 3.56166<br>> C 6.56849 1.06421 9.09734<br>> C 22.95999 5.06146 9.09734<br>> C 23.51465 7.25282 6.17782<br>> C 7.12315 3.25557 6.17782<br>> C 24.25523 0.74168 0.64214<br>> C 7.86373 4.73893 0.64214<br>> C 21.16001 7.74028 6.99710<br>> C 4.76851 3.74303 6.99710<br>> C 21.90060 0.25422 1.46142<br>> C 5.50910 4.25147 1.46142<br>> C 21.00252 6.87857 5.99071<br>> C 4.61102 2.88132 5.99071<br>> C 21.74310 1.11593 0.45503<br>> C 5.35160 5.11318 0.45503<br>> C 27.41664 7.76370 5.98186<br>> C 11.02514 3.76645 5.98186<br>> C 28.15722 0.23080 0.44618<br>> C 11.76572 4.22805 0.44618<br>> H 27.59489 0.54455 5.42718<br>> H 11.20339 4.54180 5.42718<br>> H 26.85431 7.44995 10.96286<br>> H 10.46280 3.45270 10.96286<br>> H 28.18126 7.63147 6.56310<br>> H 11.78976 3.63422 6.56310<br>> H 28.92184 0.36303 1.02742<br>> H 12.53034 4.36028 1.02742<br>> C 27.26323 6.60922 5.13933<br>> C 10.87173 2.61197 5.13933<br>> C 26.52265 1.38528 10.67501<br>> C 10.13115 5.38253 10.67501<br>> H 27.61795 5.83339 5.59879<br>> H 11.22645 1.83614 5.59879<br>> H 28.35854 2.16111 0.06311<br>> H 11.96704 6.15836 0.06311<br>> H 27.78169 6.73853 4.33001<br>> H 11.39019 2.74128 4.33001<br>> H 27.04111 1.25597 9.86569<br>> H 10.64961 5.25322 9.86569<br>> C 13.44202 0.18298 1.85556<br>> C 29.83352 4.18023 1.85556<br>> C 12.70144 7.81152 7.39124<br>> C 29.09294 3.81427 7.39124<br>> H 13.72839 7.55876 1.16581<br>> H 30.11989 3.56151 1.16581<br>> H 12.98780 0.43574 6.70150<br>> H 29.37930 4.43299 6.70150<br>> H 14.02273 0.95930 1.82235<br>> H 30.41423 4.95655 1.82235<br>> H 13.28214 7.03520 7.35803<br>> H 29.67364 3.03795 7.35803<br>> C 13.55775 7.53144 3.17416<br>> C 29.94925 3.53419 3.17416<br>> C 12.81716 0.46306 8.70984<br>> C 29.20866 4.46031 8.70984<br>> H 13.68661 0.21518 3.85616<br>> H 30.07811 4.21243 3.85616<br>> H 12.94602 7.77932 9.39184<br>> H 29.33752 3.78207 9.39184<br>> H 14.33307 6.94883 3.18191<br>> H 30.72457 2.95158 3.18191<br>> H 13.59248 1.04567 8.71759<br>> H 29.98398 5.04292 8.71759<br>> K_POINTS automatic<br>> 1 2 2 0 0 0<br>><br>><br>> Has anybody made similar experiences? Any ideas how to come at least to a<br>> scf calculation?<br>><br>> Does anybody know any tricks and hints for huge systems?<br>><br>><br>> Thanks and regards<br>><br>><br>> Stephan<br>><br>><br>> _______________________________________________<br>><br>> Pw_forum mailing list<br>><br>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>><br>> <a href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a><br>><br>> _______________________________________________<br>><br>> Pw_forum mailing list<br>><br>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>><br>> <a href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a><br>><br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a><br><br><br><br>-- <br>Dr. Axel Kohlmeyer <a href="mailto:akohlmey@gmail.com">akohlmey@gmail.com</a> <a href="http://goo.gl/1wk0">http://goo.gl/1wk0</a><br>College of Science & Technology, Temple University, Philadelphia PA, USA<br>International Centre for Theoretical Physics, Trieste. Italy.<br><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></pre></div></blockquote>
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