<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Xiaoming, <div class=""> </div><div class="">beside the comments made I would like to add that the excessive usage of OUTER_LOOP </div><div class="">is not always a good idea. Re-preconditioning with an already well converged WF may also </div><div class="">lead to the behavior you observed, which is even more pronounced when diagonalization </div><div class="">based preconditions are employed. </div><div class="">In your case you may try to use the converged PBE-WF without OUTER_LOOP, or to </div><div class="">restart from the initial guess with MAX_SCF of the inner loop set between 25-50 steps. </div><div class=""> </div><div class="">Cheers, </div><div class="">Thomas</div><div class=""> </div><div class=""><div><blockquote type="cite" class=""><div class="">Am 21.08.2019 um 17:12 schrieb <a href="mailto:hut...@chem.uzh.ch" class="">hut...@chem.uzh.ch</a>:</div> <div class=""><div class="">Hi looks to me to be a problem of numerical accuracy. My first try would be to decrease EPS_SCHWARZ. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="mailto:hut...@chem.uzh.ch" class="">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a>> From: "Xiaoming Wang" Sent by: <a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a> Date: 08/21/2019 04:55PM Subject: [CP2K:12115] Convergence of hybrid functional calculations Hello, I'm trying to calculated the triplet excited state of NaCl (periodic) with PBE0. Before doing that I first converged it with PBE, which was very easy for the convergence. Then I turned on PBE0 which reads the PBE converged wfn. At the first few steps, the energy change did get reduced but then it increased and the SCF became unstable. I played with the parameter linesearch, but it didn't help. Could anyone please give me some suggestions? Note that the ground state is fine with PBE0. Here is my input: ------------------------------------- &GLOBAL PROJECT_NAME NaCl RUN_TYPE GEO_OPT PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME GTH_POTENTIALS WFN_RESTART_FILE_NAME NaCl-RESTART.wfn UKS MULTIP 3 &QS EPS_PGF_ORB 1.0e-12 &END &MGRID CUTOFF 1400 REL_CUTOFF 40 &END MGRID &XC &XC_FUNCTIONAL PBE &PBE SCALE_X 0.564 SCALE_C 1.0 &END &END XC_FUNCTIONAL &HF FRACTION 0.436 &MEMORY MAX_MEMORY 2600 &END &SCREENING EPS_SCHWARZ 1.0e-6 SCREEN_ON_INITIAL_P TRUE &END &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 6.0 T_C_G_DATA t_c_g.dat &END &END &END XC &SCF MAX_SCF 20 EPS_SCF 1.0e-6 SCF_GUESS RESTART &OT ROTATION PRECONDITIONER FULL_KINETIC ENERGY_GAP 0.001 &END OT &OUTER_SCF EPS_SCF 1.0e-6 MAX_SCF 30 &END OUTER_SCF &END SCF &END DFT &SUBSYS &CELL ABC [angstrom] 16.92 16.92 16.92 ALPHA_BETA_GAMMA [deg] 90 90 90 PERIODIC XYZ SYMMETRY CUBIC &END CELL &TOPOLOGY COORD_FILE_FORMAT XYZ COORD_FILE_NAME nacl.xyz &END TOPOLOGY &KIND Na ELEMENT Na BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q9 &END KIND &KIND Cl ELEMENT Cl BASIS_SET DZVP-GTH POTENTIAL GTH-PBE-q7 &END KIND &END SUBSYS &END FORCE_EVAL -------------------------------------- The output looks like: ----------------------------------- OT --------------------------------------- ----------------------------------- OT --------------------------------------- 1 OT CG 0.15E+00 481.3 0.00112441 -6724.7524787206 -6.72E+03 2 OT LS 0.10E+00 10.7 -6724.8822106857 3 OT CG 0.10E+00 9.5 0.00050715 -6724.9031842435 -1.51E-01 4 OT LS 0.19E+00 8.7 -6724.9536990492 5 OT CG 0.19E+00 9.4 0.00037942 -6724.9681273512 -6.49E-02 6 OT LS 0.99E-01 8.8 -6724.9693724201 7 OT CG 0.99E-01 10.4 0.00020992 -6724.9865892317 -1.85E-02 8 OT LS 0.13E+00 8.8 -6724.9935640889 9 OT CG 0.13E+00 9.4 0.00014250 -6724.9940187729 -7.43E-03 10 OT LS 0.95E-01 8.7 -6724.9960612217 11 OT CG 0.95E-01 9.3 0.00006184 -6724.9964317459 -2.41E-03 12 OT LS 0.12E+00 8.6 -6724.9969767721 13 OT CG 0.12E+00 9.3 0.00003237 -6724.9969977602 -5.66E-04 14 OT LS 0.10E+00 8.6 -6724.9971327130 15 OT CG 0.10E+00 11.9 0.00001849 -6724.9971350991 -1.37E-04 16 OT LS 0.79E-01 8.6 -6724.9971656124 17 OT CG 0.79E-01 9.6 0.00001222 -6724.9971690250 -3.39E-05 18 OT LS 0.89E-01 8.6 -6724.9971855970 19 OT CG 0.89E-01 9.9 0.00000761 -6724.9971858334 -1.68E-05 20 OT LS 0.10E+00 9.0 -6724.9971931351 ----------------------------------- OT --------------------------------------- ----------------------------------- OT --------------------------------------- 1 OT CG 0.15E+00 19.9 0.00000498 -6724.9971932398 -7.41E-06 2 OT LS 0.82E-01 8.6 -6724.9971940802 3 OT CG 0.82E-01 10.4 0.00000357 -6724.9971958172 -2.58E-06 4 OT LS 0.14E+00 8.7 -6724.9971976975 5 OT CG 0.14E+00 9.3 0.00000335 -6724.9971981030 -2.29E-06 6 OT LS 0.12E+00 8.6 -6724.9971997017 7 OT CG 0.12E+00 9.3 0.00000370 -6724.9971997739 -1.67E-06 8 OT LS 0.20E+00 8.6 -6724.9972026529 9 OT CG 0.20E+00 9.3 0.00000494 -6724.9972032479 -3.47E-06 10 OT LS 0.80E+00 8.8 -6724.9972140706 11 OT CG 0.80E+00 9.4 0.00002733 -6724.9972231506 -1.99E-05 12 OT LS 0.80E-02 8.6 -6719.9157164774 13 OT CG 0.80E-02 9.9 0.00003368 -6724.9972303521 -7.20E-06 14 OT LS 0.32E-01 9.2 -6724.9972548138 15 OT CG 0.32E-01 11.2 0.00003227 -6724.9973282204 -9.79E-05 16 OT LS 0.13E+00 9.1 -6724.9974072677 17 OT CG 0.13E+00 9.5 0.00003061 -6724.9975608855 -2.33E-04 18 OT LS 0.51E+00 8.6 -6724.9978925811 19 OT CG 0.51E+00 9.6 0.00011176 -6724.9983575397 -7.97E-04 20 OT LS 0.51E-02 8.6 -6721.4964318477 ----------------------------------- OT --------------------------------------- ----------------------------------- OT --------------------------------------- 1 OT CG 0.15E+00 20.9 0.00011858 -6724.9985172669 -1.60E-04 2 OT LS 0.58E-01 11.2 -6724.9970073738 3 OT CG 0.58E-01 10.4 0.00007331 -6724.9995517536 -1.03E-03 4 OT LS 0.23E+00 8.6 -6725.0003094891 5 OT CG 0.23E+00 9.4 0.00015204 -6725.0023016465 -2.75E-03 6 OT LS 0.93E+00 9.5 -6725.0650303038 7 OT CG 0.93E+00 9.4 0.02493217 -6725.3018557157 -3.00E-01 8 OT LS 0.10E+00 8.9 -1644.0225625088 9 OT CG 0.10E+00 9.6 0.92198116 -6517.7744998942 2.08E+02 10 OT LS 0.51E-01 8.9 19923.6570264501 11 OT CG 0.51E-01 9.4 15.11620648 19207.4345007054 2.57E+04 12 OT LS 0.26E-01 8.8 -7017.2896076309 13 OT CG 0.26E-01 9.6 4.17007861 4801.8591626626 -1.44E+04 14 OT LS 0.13E-01 8.7 2811.8906869280 15 OT CG 0.13E-01 9.8 3.07766039 -3579.5472107880 -8.38E+03 16 OT LS 0.65E-02 8.7 -4615.7291252627 17 OT CG 0.65E-02 9.4 4.95384759 -11738.7814456775 -8.16E+03 18 OT LS 0.31E-02 8.7 261.6526649662 19 OT CG 0.31E-02 9.8 3.45312508 -3253.3909721757 8.49E+03 20 OT LS 0.17E-02 8.8 -13571.9973535297 ----------------------------------- OT --------------------------------------- ----------------------------------- OT --------------------------------------- 1 OT CG 0.15E+00 19.1 11.57459733 -10059.0070566359 -6.81E+03 2 OT LS 0.75E-01 8.9 9274.4374295033 3 OT CG 0.75E-01 9.8 8.16592421 5288.7904699808 1.53E+04 4 OT LS 0.37E-01 8.7 12320.0027679343 5 OT CG 0.37E-01 9.7 13.27037877 9266.8771057051 3.98E+03 6 OT LS 0.19E-01 8.9 6292.7883553971 7 OT CG 0.19E-01 9.5 10.25590581 11708.0244255459 2.44E+03 8 OT LS 0.94E-02 8.8 11969.1303873198 9 OT CG 0.94E-02 9.5 13.22020338 17264.1530590901 5.56E+03 10 OT LS 0.47E-02 9.3 440.1385496819 11 OT CG 0.47E-02 10.5 10.84986418 1809.1987721011 -1.55E+04 12 OT LS 0.24E-02 8.7 -9010.1102604209 13 OT CG 0.24E-02 9.5 11.14977863 -8860.5442546787 -1.07E+04 14 OT LS 0.12E-02 8.7 -17904.0400126385 15 OT CG 0.12E-02 9.6 13.08504532 -21173.4656772499 -1.23E+04 16 OT LS 0.61E-03 8.8 -36955.6087684838 17 OT CG 0.61E-03 9.5 15.21462847 -86265.6674597911 -6.51E+04 18 OT LS 0.45E-03 8.8 -201257.6097701387 19 OT CG 0.45E-03 10.0 21.70841463 -231606.6519578753 -1.45E+05 20 OT LS 0.18E-03 8.7 -126318.8335739620 ----------------------------------- OT --------------------------------------- ----------------------------------- OT --------------------------------------- 1 OT CG 0.15E+00 19.0 55.01598291 -303091.2201183116 -7.15E+04 2 OT LS 0.75E-01 8.8 -13827.5476754934 3 OT CG 0.75E-01 9.4 29.19643290 -21191.3568458254 2.82E+05 4 OT LS 0.37E-01 9.3 6164.3280063715 5 OT CG 0.37E-01 9.7 18.27946898 9663.1892847422 3.09E+04 6 OT LS 0.19E-01 8.7 17637.0905403182 7 OT CG 0.19E-01 9.5 25.80109603 -41.8555446096 -9.71E+03 8 OT LS 0.94E-02 9.4 15111.7311860815 9 OT CG 0.94E-02 9.6 17.80296834 5504.6103891014 5.55E+03 10 OT LS 0.47E-02 8.7 -9120.3095962266 11 OT CG 0.47E-02 10.8 29.57256729 -17272.8718501564 -2.28E+04 12 OT LS 0.23E-02 8.9 256.9190714106 13 OT CG 0.23E-02 10.1 23.61896943 -10444.4799316907 6.83E+03 14 OT LS 0.12E-02 8.8 -2175.0933798563 15 OT CG 0.12E-02 9.5 33.28645147 -28306.3546421646 -1.79E+04 16 OT LS 0.58E-03 8.7 -23361.9564416575 17 OT CG 0.58E-03 9.5 36.75975855 -45218.3529601046 -1.69E+04 18 OT LS 0.29E-03 8.7 -21344.1126797873 19 OT CG 0.29E-03 11.1 40.63940778 -57044.7171713477 -1.18E+04 20 OT LS 0.15E-03 10.6 -64095.2470229323 ----------------------------------- OT --------------------------------------- ----------------------------------- OT --------------------------------------- 1 OT CG 0.15E+00 20.7 32.84827439 -43530.6779987434 1.35E+04 2 OT LS 0.75E-01 8.7 -4247.1169918793 3 OT CG 0.75E-01 9.6 12.84651021 13454.1961742462 5.70E+04 4 OT LS 0.38E-01 8.7 5878.8972648354 5 OT CG 0.38E-01 9.5 14.40359958 24491.3537461535 1.10E+04 6 OT LS 0.19E-01 8.8 16982.3569638412 7 OT CG 0.19E-01 9.6 14.04116608 15809.4731631853 -8.68E+03 8 OT LS 0.94E-02 8.7 13274.6176720042 9 OT CG 0.94E-02 9.5 10.55498077 16620.7477467228 8.11E+02 10 OT LS 0.47E-02 8.8 21262.0329072758 11 OT CG 0.47E-02 9.5 11.24417203 7647.3114578911 -8.97E+03 12 OT LS 0.24E-02 8.7 -4620.9801941348 13 OT CG 0.24E-02 9.6 11.17450752 5735.9160154671 -1.91E+03 14 OT LS 0.12E-02 8.8 16595.3419511277 15 OT CG 0.12E-02 9.7 12.73350407 6615.4770773492 8.80E+02 16 OT LS 0.60E-03 9.5 -4858.4905921913 17 OT CG 0.60E-03 9.5 17.06614684 -18505.1698092462 -2.51E+04 18 OT LS 0.30E-03 8.8 -16510.5257354469 19 OT CG 0.30E-03 9.6 18.67317161 -29837.5115044920 -1.13E+04 20 OT LS 0.17E-03 9.2 -50810.1240964150 ----------------------------------- OT --------------------------------------- ----------------------------------- OT --------------------------------------- 1 OT CG 0.15E+00 20.0 34.18087037 -63880.3275551089 -3.40E+04 2 OT LS 0.75E-01 8.7 11102.7951818560 3 OT CG 0.75E-01 9.5 16.97013324 13010.6911438830 7.69E+04 4 OT LS 0.37E-01 8.7 10218.7000499332 5 OT CG 0.37E-01 9.4 19.11439483 6738.0975872246 -6.27E+03 6 OT LS 0.19E-01 8.7 2152.9985606293 7 OT CG 0.19E-01 9.4 14.10386426 16124.4792234045 9.39E+03 8 OT LS 0.94E-02 8.7 18622.9809378102 9 OT CG 0.94E-02 9.7 13.38733054 8907.9612812769 -7.22E+03 10 OT LS 0.47E-02 9.1 -4385.7333658927 11 OT CG 0.47E-02 9.5 11.32659887 9083.0094899231 1.75E+02 12 OT LS 0.24E-02 8.8 8983.6293872184 13 OT CG 0.24E-02 10.4 15.48570175 17690.7307290363 8.61E+03 14 OT LS 0.12E-02 8.6 4424.0861120781 15 OT CG 0.12E-02 9.4 11.26570480 603.3675243938 -1.71E+04 16 OT LS 0.62E-03 8.8 -17841.3731696137 17 OT CG 0.62E-03 9.4 20.46730835 -31698.4623769681 -3.23E+04 18 OT LS 0.30E-03 8.7 -2859.9254300738 19 OT CG 0.30E-03 9.8 17.59724609 -26266.0262651212 5.43E+03 20 OT LS 0.16E-03 8.7 -35171.6615426007 ----------------------------------- OT --------------------------------------- ----------------------------------- OT --------------------------------------- 1 OT CG 0.15E+00 18.8 28.51774691 -19444.1649483434 6.82E+03 2 OT LS 0.75E-01 8.8 9938.4525663009 3 OT CG 0.75E-01 9.6 15.56335740 8592.0250900205 2.80E+04 4 OT LS 0.37E-01 9.7 27297.6406004072 5 OT CG 0.37E-01 12.3 13.00581731 14538.8489607548 5.95E+03 6 OT LS 0.19E-01 9.0 9240.2545515611 7 OT CG 0.19E-01 10.0 10.04884641 7678.6463566507 -6.86E+03 8 OT LS 0.94E-02 9.0 11768.1012889820 9 OT CG 0.94E-02 11.3 10.89504631 22910.2942034982 1.52E+04 10 OT LS 0.47E-02 8.8 12342.8113540155 11 OT CG 0.47E-02 10.2 11.85566599 9817.1022867433 -1.31E+04 12 OT LS 0.23E-02 8.7 10185.2530345840 13 OT CG 0.23E-02 9.6 12.00432884 9270.9870259300 -5.46E+02 14 OT LS 0.12E-02 8.8 2126.1795722368 15 OT CG 0.12E-02 9.7 13.14795746 -2787.4974878007 -1.21E+04 16 OT LS 0.60E-03 10.6 -6460.3154775535 17 OT CG 0.60E-03 9.6 14.74505818 -7132.9476831047 -4.35E+03 18 OT LS 0.30E-03 8.9 -11225.7389275530 19 OT CG 0.30E-03 9.5 18.14553940 -38155.2733585050 -3.10E+04 -------------------------------------- Best, Xiaoming Wang -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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