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scf convergence problem of Pt(111) slab Date: 2015/02/02 14:13 Name: Wang Yuanqing   <yuanqing.wang@riken.jp> Dear Ozaki san, I have encountered some problem of scf convergence on openMX. The calcualtion cannot be converged. My input and output is as follows. Could you give me some advice to improve the calculation? Thank you very much!! INPUT /////////////////////////////////////// # # Definition of Atomic Species # Species.Number 1 <Definition.of.Atomic.Species Pt Pt7.0-s2p2d1 Pt_PBE13 Definition.of.Atomic.Species> # # Atoms # Atoms.Number 64 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU <Atoms.SpeciesAndCoordinates 1 Pt 0.0000000000000000 0.0000000000000000 10.0000000000000018 8.00 8.00 2 Pt 2.7718585822512662 0.0000000000000000 10.0000000000000018 8.00 8.00 3 Pt 5.5437171645025325 0.0000000000000000 10.0000000000000018 8.00 8.00 4 Pt 8.3155757467537992 0.0000000000000000 10.0000000000000018 8.00 8.00 5 Pt 1.3859292911256331 2.4004999479275142 10.0000000000000018 8.00 8.00 6 Pt 4.1577878733768996 2.4004999479275142 10.0000000000000018 8.00 8.00 7 Pt 6.9296464556281654 2.4004999479275142 10.0000000000000018 8.00 8.00 8 Pt 9.7015050378794321 2.4004999479275142 10.0000000000000018 8.00 8.00 9 Pt 0.0000000000000000 4.8009998958550284 10.0000000000000018 8.00 8.00 10 Pt 2.7718585822512662 4.8009998958550284 10.0000000000000018 8.00 8.00 11 Pt 5.5437171645025325 4.8009998958550284 10.0000000000000018 8.00 8.00 12 Pt 8.3155757467537992 4.8009998958550284 10.0000000000000018 8.00 8.00 13 Pt 1.3859292911256331 7.2014998437825426 10.0000000000000018 8.00 8.00 14 Pt 4.1577878733768996 7.2014998437825426 10.0000000000000018 8.00 8.00 15 Pt 6.9296464556281654 7.2014998437825426 10.0000000000000018 8.00 8.00 16 Pt 9.7015050378794321 7.2014998437825426 10.0000000000000018 8.00 8.00 ... Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU <Atoms.UnitVectors 11.0874343290050650 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.6019997917100568 0.0000000000000000 0.0000000000000000 0.0000000000000000 26.7896391656700033 Atoms.UnitVectors> # # SCF or Electronic System # scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization off # On|Off|NC scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 300.0 # default=150 (Ry) scf.maxIter 100 # default=40 scf.EigenvalueSolver krylov # DC|GDC|Cluster|Band scf.Kgrid 11 11 11 # means n1 x n2 x n3 scf.ProExpn.VNA on # default=on scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.10 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.300 # default=0.40 scf.Mixing.History 10 # default=5 scf.Mixing.StartPulay 5 # default=6 scf.Mixing.EveryPulay 1 # default=5 scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) .... orderN.HoppingRanges 6.8 # default=5.0 (Ang) orderN.NumHoppings 2 # default=2 orderN.KrylovH.order 350 #orderN.KrylovS.order 2048 orderN.Expand.Core on orderN.Recalc.Buffer on orderN.Exact.Inverse.S on # # MD or Geometry Optimization # MD.Type EF # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH MD.Opt.DIIS.History 7 # default=7 MD.Opt.StartDIIS 5 # default=5 MD.maxIter 100 # default=1 MD.TimeStep 1.0 # default=0.5 (fs) MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) //////////////////////////////////// OUTPUT--*.DFTSCF ////////////////////////////// SCF history at MD= 1 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= -963.257904197056 SCF= 2 NormRD= 41.155098577125 Uele= -1638.217260970763 SCF= 3 NormRD= 40.788503458973 Uele= -1630.758913811508 SCF= 4 NormRD= 9.594575662564 Uele= -1257.093809047723 SCF= 5 NormRD= 7.503650867026 Uele= -1143.063717859946 SCF= 6 NormRD= 6.612584714806 Uele= -1104.151178266754 SCF= 7 NormRD= 33.156605787473 Uele= -1086.696342158471 SCF= 8 NormRD= 6.723993420433 Uele= -992.907625579865 SCF= 9 NormRD= 18.649684730171 Uele= -1247.625697619897 SCF= 10 NormRD= 16.694363706579 Uele= -1159.364091146199 SCF= 11 NormRD= 9.305585148034 Uele= -1110.470161746304 SCF= 12 NormRD= 9.073240796200 Uele= -1073.273148993122 SCF= 13 NormRD= 8.107440477269 Uele= -1051.315881924459 SCF= 14 NormRD= 5.852275651065 Uele= -1061.781804714741 SCF= 15 NormRD= 5.019180118838 Uele= -1040.680024079982 SCF= 16 NormRD= 5.744531095012 Uele= -1083.088241889220 SCF= 17 NormRD= 4.723378445793 Uele= -1060.379064622736 SCF= 18 NormRD= 5.966614000207 Uele= -1060.171012997372 SCF= 19 NormRD= 17.902796590697 Uele= -933.468069735620 SCF= 20 NormRD= 5.055023757720 Uele= -1046.038431032579 SCF= 21 NormRD= 4.503861383245 Uele= -1052.927236273888 SCF= 22 NormRD= 6.133884969071 Uele= -1076.742236077953 SCF= 23 NormRD= 9.883378309789 Uele= -1064.166100006329 SCF= 24 NormRD= 4.338561889034 Uele= -1036.982056206998 SCF= 25 NormRD= 5.316398786998 Uele= -1051.666073326734 SCF= 26 NormRD= 6.633985927557 Uele= -997.998448851473 SCF= 27 NormRD= 6.205735138328 Uele= -1049.211503738651 SCF= 28 NormRD= 5.280933187620 Uele= -1046.532131902600 SCF= 29 NormRD= 5.460861442374 Uele= -1044.285495672252 SCF= 30 NormRD= 7.564592245481 Uele= -997.188689039885 SCF= 31 NormRD= 7.022180021034 Uele= -1020.048977664562 SCF= 32 NormRD= 7.153100799892 Uele= -1012.556073337466 SCF= 33 NormRD= 37.616195754911 Uele= -1323.784627744772 SCF= 34 NormRD= 26.419988447781 Uele= -1236.848919885779 SCF= 35 NormRD= 25.689872054290 Uele= -1213.779965949278 SCF= 36 NormRD= 25.296222208477 Uele= -1206.524824964104 SCF= 37 NormRD= 49.741258137023 Uele= -1187.829301389238 SCF= 38 NormRD= 56.353909765460 Uele= -1187.621647254594 SCF= 39 NormRD= 66.346720756766 Uele= -1216.466392402671 SCF= 40 NormRD= 57.421487758859 Uele= -1363.721267932057 SCF= 41 NormRD= 70.754105218032 Uele= -1323.587686560728 SCF= 42 NormRD= 56.974076558996 Uele= -1341.767998549139 SCF= 43 NormRD= 358.984945395891 Uele= -4530.644545182557 SCF= 44 NormRD= 379.420804098739 Uele= -3822.432064832648 SCF= 45 NormRD= 384.937112903039 Uele= -4310.883746067720 SCF= 46 NormRD= 22.881849912540 Uele= -1195.875779094319 SCF= 47 NormRD= 509.409414038380 Uele= -36069.410170863470 SCF= 48 NormRD= 505.579312208858 Uele= -37694.868082868430 SCF= 49 NormRD= 502.643034954787 Uele= -38772.374214070791 SCF= 50 NormRD= 510.285582915018 Uele= -38883.539591210661 SCF= 51 NormRD= 515.768865984690 Uele= -39214.173572978165 SCF= 52 NormRD= 515.726237092224 Uele= -39404.926915238371 SCF= 53 NormRD= 531.594258439702 Uele= -48077.763960390243 SCF= 54 NormRD= 531.625323328088 Uele= -48335.668594727307 SCF= 55 NormRD= 531.610017126187 Uele= -48411.630863274033 SCF= 56 NormRD= 531.375734290239 Uele= -49129.986002495229 SCF= 57 NormRD= 829.395121236233 Uele= -520.549964942860 SCF= 58 NormRD= 312.683353506550 Uele= -3675.685998961083 SCF= 59 NormRD= 464.475878215481 Uele= -22810.032419112875 ... SCF history at MD= 2 *********************************************************** *********************************************************** SCF= 1 NormRD= 1.000000000000 Uele= -18802.342629470455 SCF= 2 NormRD= 326.502912437414 Uele= 0.027199699899 SCF= 3 NormRD= 311.071485645146 Uele= 482.478091101578 SCF= 4 NormRD= 307.640980071715 Uele= 468.276534604007 SCF= 5 NormRD= 211.795842068976 Uele= -2252.102208172596 SCF= 6 NormRD= 354.246295331222 Uele= -6108.272014563223 SCF= 7 NormRD= 237.592488497381 Uele= -6.784272094075 SCF= 8 NormRD= 162.268047415927 Uele= -7643.799372650015 SCF= 9 NormRD= 218.351463069675 Uele= -12.624619580310 SCF= 10 NormRD= 127.947695606680 Uele= -15775.201475954302 SCF= 11 NormRD= 140.294811313000 Uele= -13150.663171389395 SCF= 12 NormRD= 140.606847819297 Uele= -12933.123224286257 SCF= 13 NormRD= 140.417776092899 Uele= -13019.160225800904 SCF= 14 NormRD= 140.602900878779 Uele= -12951.460803631846 SCF= 15 NormRD= 140.678020135801 Uele= -12927.460130468829 SCF= 16 NormRD= 150.271972846209 Uele= -10966.411052833868 SCF= 17 NormRD= 391.436582276702 Uele= 2295.970575152466 SCF= 18 NormRD= 162.652548342015 Uele= -8.196830908415 SCF= 19 NormRD= 260.379786334089 Uele= -18421.718434111790 SCF= 20 NormRD= 100.989202720974 Uele= -17163.524619580345 SCF= 21 NormRD= 142.459067732647 Uele= -1206.458382032889 SCF= 22 NormRD= 382.742959223252 Uele= -25803.686630357264 SCF= 23 NormRD= 378.681700856792 Uele= -25229.514621611783 SCF= 24 NormRD= 378.607772230122 Uele= -25285.448572908506 SCF= 25 NormRD= 378.341497832831 Uele= -25318.765931043978 SCF= 26 NormRD= 377.361889731878 Uele= -25417.218572518686 .... ////////////////////////////////////////////////////

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Re: scf convergence problem of Pt(111) slab ( No.1 ) Date: 2015/02/02 19:41 Name: Artem Pulkin  <artem.pulkin@epfl.ch> Increase scf.mixing.history, decrease scf.mixing.weights. I would also go for a smaller K-grid to speed up calculations when finding convergence. Artem Re: scf convergence problem of Pt(111) slab ( No.2 ) Date: 2015/02/02 19:43 Name: Artem Pulkin  <artem.pulkin@epfl.ch> And, of course, set the z component of your kgrid to 1 since you have vacuum there anyway. Re: scf convergence problem of Pt(111) slab ( No.3 ) Date: 2015/02/03 10:41 Name: Wang Yuanqing  <yuanqing.wang@riken.jp> Thanks. I will try. Re: scf convergence problem of Pt(111) slab ( No.4 ) Date: 2015/02/03 20:46 Name: Eike Schwier You may also try changing scf.EigenvalueSolver krylov to scf.EigenvalueSolver band I tried krylov on my slab (Fe(001)) and while band solver works perfectly well, krylov does not converge. best, Eike Re: scf convergence problem of Pt(111) slab ( No.5 ) Date: 2015/02/03 21:11 Name: Wang Yuanqing  <yuanqing.wang@riken.jp> Dear Eike, Thanks for your advice!!! Best, Yuanqing Wang Re: scf convergence problem of Pt(111) slab ( No.6 ) Date: 2015/02/04 00:14 Name: T. Ozaki Hi, > I tried krylov on my slab (Fe(001)) and while band solver works perfectly well, > krylov does not converge. This is not a statement applicable to general cases. In our experiences, the SCF convergence with the Krylov subspace method is almost the same as that for the conventional diagonalization if the parameters for the Krylov subspace method are properly selected. As for Dr. Wang's case, there is no benefit from the O(N) Krylov subspace method because of the small number of atoms (64 atoms). Therefore, the conventional diagonalization method should be used because of the system size rather than the issue of SCF convergence. As for improving the SCF convergence, scf.Kerker.factor should also be controlled when charge sloshing seriously happens. The default value for your system is found at the beginning of the standard output, and you can increase it starting from the value to suppress the charge sloshing. Regards, TO Re: scf convergence problem of Pt(111) slab ( No.7 ) Date: 2015/02/09 23:01 Name: Wang Yuanqing  <yuanqing.wang@riken.jp> Hi, everyone, I have finished the optimization. The output file said normally complete. However, there is one problem that in the last step it shows (in *.md) time= 54.000 (fs) Energy= nan (Hartree) Pt nan nan nan nan nan nan Pt nan nan nan nan nan nan Pt nan nan nan nan nan nan Pt nan nan nan nan nan nan Pt nan nan nan nan nan nan Pt nan nan nan nan nan nan Pt nan nan nan nan nan nan I *********************************************************** *********************************************************** History of geometry optimization *********************************************************** *********************************************************** MD_iter SD_scaling |Maximum force| Maximum step Utot (Hartree/Bohr) (Ang) (Hartree) 1 0.94486299 0.02759150 0.01379575 -5856.91586861 2 0.94486299 0.01606989 0.00803495 -5857.14984447 3 0.94486299 0.01907598 0.00953799 -5856.93657253 4 0.94486299 0.00729197 0.00364599 -5857.21061504 5 0.94486299 0.01615617 0.00854948 -5856.93089749 6 0.94486299 0.02375217 0.03175063 -5857.27171959 7 0.94486299 0.01988136 0.00315597 -5856.84984541 8 0.94486299 0.02875813 0.02146401 -5857.09521834 9 0.94486299 0.01072951 0.00941771 -5856.78896521 10 0.94486299 0.01096619 0.01697957 -5856.78876624 11 0.94486299 0.01402977 0.00118832 -5856.78442288 12 0.94486299 0.01383315 0.03175063 -5856.78479801 13 0.94486299 0.02117774 0.03175063 -5856.77018401 14 0.94486299 0.02934267 0.02816966 -5856.74596006 15 0.94486299 0.03694607 0.03175063 -5856.71572710 16 0.94486299 0.02787128 0.02346278 -5856.74965165 17 0.94486299 0.02280401 0.02127977 -5856.76638343 18 0.94486299 0.01824109 0.00844446 -5856.77590884 19 0.94486299 0.01750925 0.03175063 -5856.77804686 20 0.94486299 0.01212411 0.03175063 -5856.78769485 21 0.94486299 0.01590588 0.02719466 -5856.78315328 22 0.94486299 0.01127205 0.03175063 -5856.79143028 23 0.94486299 0.01063169 0.02375255 -5856.79642091 24 0.94486299 0.01281693 0.03175063 -5856.79884203 25 0.94486299 0.01266900 0.03175063 -5856.80225287 26 0.94486299 0.01086150 0.03175063 -5856.80606466 27 0.94486299 0.00837924 0.03175063 -5856.80951555 28 0.94486299 0.00911700 0.03175063 -5856.81236912 29 0.94486299 0.00814020 0.03175063 -5856.81499534 30 0.94486299 0.00634491 0.02325574 -5856.81765437 31 0.94486299 0.00573265 0.01900838 -5856.81925946 32 0.94486299 0.00457758 0.01320247 -5856.82059333 33 0.94486299 0.00458463 0.02329327 -5856.82151099 34 0.94486299 0.00394223 0.01632725 -5856.82258070 35 0.94486299 0.00294108 0.01040009 -5856.82304907 36 0.94486299 0.00234652 0.01690421 -5856.82333041 37 0.94486299 0.00227785 0.01094532 -5856.82356428 38 0.94486299 0.00158086 0.00256572 -5856.82362277 39 0.94486299 0.00142641 0.00794105 -5856.82366014 40 0.94486299 0.00160206 0.00329423 -5856.82374936 41 0.94486299 0.00103458 0.00363371 -5856.82379305 42 0.94486299 0.00101118 0.00187525 -5856.82380781 43 0.94486299 0.00089659 0.00410220 -5856.82382358 44 0.94486299 0.00090536 0.00422437 -5856.82385138 45 0.94486299 0.00079277 0.00329734 -5856.82386156 46 0.94486299 0.00067582 0.00282583 -5856.82387177 47 0.94486299 0.00064635 0.00258873 -5856.82386955 48 0.94486299 0.00047301 0.00155999 -5856.82388068 49 0.94486299 0.00034814 0.00083058 -5856.82388685 50 0.94486299 0.00033708 0.00102269 -5856.82389209 51 0.94486299 0.00033250 0.00244315 -5856.82389823 52 0.94486299 0.00027979 0.00141702 -5856.82390876 53 0.94486299 0.00034983 0.00149838 -5856.82391768 54 0.94486299 0.00042407 0.00130811 -5856.82393016 55 0.94486299 0.00034016 0.00086016 -5856.82392574 56 0.94486299 0.00031982 0.00114946 -5856.82392631 57 0.94486299 0.00028552 0.00078077 -5856.82392729 58 0.94486299 0.00034575 0.00101126 -5856.82392953 59 0.94486299 0.00035150 0.00215855 -5856.82393137 60 0.94486299 0.00044210 0.00062501 -5856.82394280 61 0.94486299 0.00045145 0.00060282 -5856.82394213 62 0.94486299 0.00045259 0.00062623 -5856.82394293 63 0.94486299 0.00046286 0.00054825 -5856.82394323 64 0.94486299 0.00043714 0.00028397 -5856.82394177 65 0.94486299 0.00044944 0.00058327 -5856.82394195 66 0.94486299 0.00040858 0.00175268 -5856.82394497 67 0.94486299 0.00039595 0.00210916 -5856.82394736 68 0.94486299 0.00036718 0.00181225 -5856.82395054 69 0.94486299 0.00035589 0.00048490 -5856.82394763 70 0.94486299 0.00041868 0.00149762 -5856.82394804 71 0.94486299 0.00033379 0.00078205 -5856.82394898 72 0.94486299 0.00032111 0.00062764 -5856.82394918 73 0.94486299 0.00035179 0.00035633 -5856.82394996 74 0.94486299 0.00031683 0.00055199 -5856.82395128 75 0.94486299 0.00030294 0.00030488 -5856.82395183 76 0.94486299 0.00027244 0.00032820 -5856.82395270 77 0.94486299 0.00027800 0.00078233 -5856.82395281 78 0.94486299 0.00034311 0.00174234 -5856.82395381 79 0.94486299 0.00033426 0.00030745 -5856.82395628 80 0.94486299 0.00031417 0.00036228 -5856.82395808 81 0.94486299 0.00032500 0.00012257 -5856.82395928 82 0.94486299 0.00031693 0.00101867 -5856.82395953 83 0.94486299 0.00035753 0.00095990 -5856.82395630 84 0.94486299 0.00031074 0.00036934 -5856.82395970 85 0.94486299 0.00032070 0.00222151 -5856.82395864 86 0.94486299 0.00034637 0.00124637 -5856.82396337 87 0.94486299 0.00031230 0.00039361 -5856.82396227 88 0.94486299 0.00030502 0.00044654 -5856.82396117 89 0.94486299 0.00030776 0.00017436 -5856.82395976 90 0.94486299 0.00030705 0.00057602 -5856.82396034 91 0.94486299 0.00031326 0.00021038 -5856.82396039 92 0.94486299 0.00032040 0.00025081 -5856.82396122 93 0.94486299 0.00034254 0.00184341 -5856.82396161 94 0.94486299 0.00048906 0.00059169 -5856.82396574 95 0.94486299 0.00054134 0.00056914 -5856.82396782 96 0.94486299 0.00046433 0.00008597 -5856.82396684 97 0.94486299 0.00045067 0.00047094 -5856.82396653 98 0.94486299 0.00040977 0.00029057 -5856.82396587 99 0.94486299 0.00037245 0.00135650 -5856.82396519 100 0.94486299 0.00032333 0.00030617 -5856.82396226 101 0.94486299 0.00033768 0.00060915 -5856.82396286 102 0.94486299 0.00034173 0.00062457 -5856.82396490 103 0.94486299 0.00032409 0.00059394 -5856.82396449 104 0.94486299 0.00035214 0.00000000 -5856.82396668 105 0.94486299 0.00035214 0.00212633 -5856.82396669 106 0.94486299 0.00049741 0.00210756 -5856.82396254 107 0.94486299 0.00054096 0.00257494 -5856.82388909 108 0.94486299 0.00058930 0.00000000 -5856.82390787 109 0.94486299 0.00000000 0.00000000 nan \\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\ Is this OK? Re: scf convergence problem of Pt(111) slab ( No.8 ) Date: 2015/02/10 21:23 Name: T. Ozaki Hi, The calculation seems to be reaching almost convergence, while I don't know what happened at the last step. To make sure whether the calculation is proper or not, you can restart your calculation using the structure stored in *.md. Regards, TO Re: scf convergence problem of Pt(111) slab ( No.9 ) Date: 2015/02/10 21:27 Name: Wang Yuanqing  <yuanqing.wang@riken.jp> Thank you very much! BTW, why does "nan" occur? What is the meaning of this sign? Best, Yuanqing Wang Re: scf convergence problem of Pt(111) slab ( No.10 ) Date: 2015/02/10 21:45 Name: T. Ozaki Hi, "nan" is an error message in C, and means not a number. This appears when an improper calculation is performed such as division by zero. Regards, TO

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