<div dir="ltr">Dear Professor Hutte, Thanks a lot. I have test for different Cutoff. Indeed when I use GAPW, I find that 300 Ry is quite enough.<div>Best regards,</div><div>jia</div><div> On Wednesday, August 12, 2015 at 10:30:08 AM UTC+2, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi if you are using GAPW you most likely can keep the Cutoff rather low (about 200-300), but in any case I would set the REL_CUTOFF to a value of 50-60. If possible I would also not use the smoothing with GAPW. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="UgbSlDS4AAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="UgbSlDS4AAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: -----To: cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="UgbSlDS4AAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: jia Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="UgbSlDS4AAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 08/12/2015 10:17AM Subject: Re: [CP2K:6898] Why the trajecoty of na atom is fixed ? Prof. Hutter,Thanks for your reply! I have considered your suggestion of CUTOFF, functional and GAPW and smoothen. Now the reatart file is like this: The result is as follows. (1) If we only increase CUTOFF, or or change the functional from BLYP to PBE, the Na atoms are still fixed.(2) With the GAPW, the Na atoms moves.(3) And for the test we increase CUTOFF, change the functional to PBE, use GAPW and XC_SMOOTH_RHO, the Na atoms moves. The trajectory for 0.36 ps is shown here. So the main reason is I did not use GAPW before.PS: --Because this is a test model, I still kept the long range correction. For the NLCC pseudopotentials, after reading Alex Willand et al 's paper (2013), Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations. I also did not use the NLCC pseudopotentials. (<a href="http://scitation.aip.org/content/aip/journal/jcp/138/10/10.1063/1.4793260" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fscitation.aip.org%2Fcontent%2Faip%2Fjournal%2Fjcp%2F138%2F10%2F10.1063%2F1.4793260\46sa\75D\46sntz\0751\46usg\75AFQjCNFSf4DC30LQEE6XQGXs0pXJjeIfNA';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fscitation.aip.org%2Fcontent%2Faip%2Fjournal%2Fjcp%2F138%2F10%2F10.1063%2F1.4793260\46sa\75D\46sntz\0751\46usg\75AFQjCNFSf4DC30LQEE6XQGXs0pXJjeIfNA';return true;">http://scitation.aip.org/content/aip/journal/jcp/138/10/10.1063/1.4793260</a>) --Now the input (restart file) is as follows. &GLOBAL PRINT_LEVEL MEDIUM PROJECT_NAME 2w_2Na RUN_TYPE MD &END GLOBAL &MOTION &GEO_OPT TYPE MINIMIZATION OPTIMIZER BFGS MAX_ITER 20 &END GEO_OPT &MD ENSEMBLE NVT STEPS 1000 TIMESTEP 4.9999999999999989E-01 STEP_START_VAL 1584 TIME_START_VAL 7.9200000000000932E+02 ECONS_START_VAL -2.2970419127064038E+03 TEMPERATURE 3.3000000000000006E+02 TEMP_TOL 8.0000000000000000E+01 &THERMOSTAT &NOSE LENGTH 3 YOSHIDA 3 TIMECON 9.9999999999999955E+02 MTS 2 &COORD 4.6804334715900502E-02 6.4063067951588215E-01 -1.7671728013981677E-01 &END COORD &VELOCITY 1.0848945164897635E-06 4.3154851784712554E-05 1.1317451952244691E-06 &END VELOCITY &MASS 1.5271179928232741E+09 1.7861029155827765E+06 1.7861029155827765E+06 &END MASS &FORCE -1.1179502436284231E-12 4.2123153718162141E-10 1.2772410940594576E-09 &END FORCE &END NOSE &END THERMOSTAT &AVERAGES T &RESTART_AVERAGES ITIMES_START 1 AVECPU 8.3660323358309768E+01 AVEHUGONIOT 0.0000000000000000E+00 AVETEMP_BARO 0.0000000000000000E+00 AVEPOT -1.2952630029344064E+03 AVEKIN 2.7106480019472567E-01 AVETEMP 3.5561567432356406E+02 AVEKIN_QM 0.0000000000000000E+00 AVETEMP_QM 0.0000000000000000E+00 AVEVOL 5.1174547637613250E+04 AVECELL_A 5.8581510119454805E+01 AVECELL_B 2.9556072608784607E+01 AVECELL_C 2.9556072608784607E+01 AVEALPHA 9.0000000000000043E+01 AVEBETA 9.0000000000000043E+01 AVEGAMMA 9.0000000000000043E+01 AVE_ECONS 3.9657707679004423E+07 AVE_PRESS 0.0000000000000000E+00 AVE_PXX 0.0000000000000000E+00 &END RESTART_AVERAGES &END AVERAGES &END MD &PRINT &TRAJECTORY SILENT &EACH MD 1 &END EACH &END TRAJECTORY &VELOCITIES ON &EACH MD 1 &END EACH &END VELOCITIES &FORCES ON &EACH MD 1 &END EACH &END FORCES &RESTART SILENT BACKUP_COPIES 1 &EACH MD 1 &END EACH &END RESTART &RESTART_HISTORY SILENT &EACH MD 1000 &END EACH &END RESTART_HISTORY &END PRINT &END MOTION &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME ../BASIS_MOLOPT POTENTIAL_FILE_NAME ../GTH_POTENTIALS &SCF MAX_SCF 300 EPS_SCF 4.9999999999999998E-07 SCF_GUESS RESTART &OT T &END OT &END SCF &QS EPS_DEFAULT 9.9999999999999998E-13 EXTRAPOLATION PS EXTRAPOLATION_ORDER 3 METHOD GAPW &END QS &MGRID CUTOFF 9.0000000000000000E+02 &END MGRID &XC DENSITY_CUTOFF 1.0000000000000000E-10 GRADIENT_CUTOFF 1.0000000000000000E-10 TAU_CUTOFF 1.0000000000000000E-10 &XC_GRID XC_SMOOTH_RHO SPLINE3 &END XC_GRID &XC_FUNCTIONAL NO_SHORTCUT &BECKE88 T &END BECKE88 &LYP T &END LYP &END XC_FUNCTIONAL &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL R_CUTOFF 8.0000000000000000E+00 TYPE DFTD3 PARAMETER_FILE_NAME ../dftd3.dat REFERENCE_FUNCTIONAL PBE EPS_CN 1.0000000000000000E-02 CALCULATE_C9_TERM T REFERENCE_C9_TERM T LONG_RANGE_CORRECTION T &END PAIR_POTENTIAL &END VDW_POTENTIAL &END XC &END DFT &SUBSYS &CELL A 3.1000000000000011E+01 0.0000000000000000E+00 0.0000000000000000E+00 B 0.0000000000000000E+00 1.5640400000000005E+01 0.0000000000000000E+00 C 0.0000000000000000E+00 0.0000000000000000E+00 1.5640400000000005E+01 MULTIPLE_UNIT_CELL 1 1 1 &END CELL &COORD Na 1.3286318921035836E+01 1.3614063967463656E+01 1.1728050930092907E+01 Na 1.2523358969849829E+01 -7.3462122629921822E-01 9.7120169705560766E+00 O 2.0870269874930649E+00 4.0865703183420337E+00 5.8562334048014435E+00 H 2.0316447793438357E+00 5.0584745221132268E+00 5.9610023039145279E+00 H 1.3184285000575218E+00 3.8776053202627789E+00 5.3040976629339323E+00 O 3.1555919884652632E+00 9.2452722166802115E+00 1.4471916934492752E+01 H 3.7928078117053126E+00 9.9774533993926227E+00 1.4468959613505644E+01 H 3.4123636142611913E+00 8.6672215399732266E+00 1.3736009577898940E+01 &END COORD &VELOCITY -4.4606192041125074E-05 2.2910283712135158E-04 -4.0036861008258982E-04 7.3058239091108217E-05 -2.0125235933338208E-04 3.6332784105453752E-04 3.8266565551863624E-05 -3.5874524380332236E-05 -1.0679085397068891E-04 -6.3236824320307033E-04 4.0174318998758783E-05 1.3824215141977153E-04 -1.4467395239910316E-04 2.0218266649262508E-04 7.9202921271559446E-04 -2.2171434510392410E-05 -6.2950590932101455E-05 8.8168050258192519E-05 5.2982772704762990E-05 1.3930419146095219E-04 -1.8036331754184572E-04 -1.7331312353883934E-04 5.3845779124284576E-04 3.9591238206890749E-04 &END VELOCITY &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q1 &BASIS 1 2 0 1 5 2 1 0.1006846822853300E+02 -0.3391744490000000E-01 0.5919377550000000E-01 0.9905134400000000E-02 0.2680222868089000E+01 -0.1222022121000000E+00 0.8433183289000000E+00 0.1224495665000000E+00 0.7915015391220001E+00 -0.4438188612000000E+00 -0.1155707115500000E+01 0.4771832409000000E+00 0.2391161504870000E+00 -0.4531821866000000E+00 0.4947962120000000E-01 0.5479196782000000E+00 0.8219318444100000E-01 -0.1316128615000000E+00 0.5227087380000000E+00 0.8690318540000000E+00 &END BASIS &POTENTIAL 1 0.2000000000000000E+00 2 -0.4195961470000000E+01 0.7304982100000000E+00 0 &END POTENTIAL &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q6 &BASIS 1 2 0 2 5 2 2 1 0.1038922801831700E+02 0.1262407229000000E+00 0.6921579790000000E-01 -0.6130203720000000E-01 -0.2686270110000000E-01 0.2984522750000000E-01 0.3849621072005000E+01 0.1399337043000000E+00 0.1156345389000000E+00 -0.1900875117000000E+00 -0.6283021000000000E-02 0.6093973390000000E-01 0.1388401188741000E+01 -0.4343482317000000E+00 -0.3228397194000000E+00 -0.3777269828000000E+00 -0.2248391878000000E+00 0.7323215801000000E+00 0.4969550436550000E+00 -0.8527917909000000E+00 -0.9594401660000000E-01 -0.4542660860000000E+00 0.3803246586000000E+00 0.8935649184000000E+00 0.1624916150400000E+00 -0.2423515378000000E+00 0.1102830348700000E+01 -0.2573889830000000E+00 0.1054102919900000E+01 0.1529541887000000E+00 &END BASIS &POTENTIAL 2 4 0.2434202600000000E+00 2 -0.1699189235000000E+02 0.2566142060000000E+01 2 0.2208314000000000E+00 1 0.1838885102000000E+02 0.2172007000000000E+00 0 &END POTENTIAL &END KIND &KIND I BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q7 &BASIS 1 2 0 2 5 2 2 1 0.9661726937760000E+00 -0.4724631893510000E+00 0.1555822203873000E+01 -0.4312534730020000E+00 0.4374991361440000E+00 0.7909099814790000E+00 0.8288855705270000E+00 -0.4617483861400000E-01 -0.4052453983040000E+00 0.4054481330980000E+00 -0.3608369749790000E+00 -0.7067391303230000E+00 0.3671593108060000E+00 0.6748660286690000E+00 0.8373462810420000E+00 0.1544082880420000E+00 -0.4269558193280000E+00 -0.1146102256372000E+01 0.2013691068320000E+00 0.4418461904320000E+00 -0.2170714561688000E+01 0.3071310887970000E+00 -0.1428790897200000E+00 -0.1473453298743000E+01 0.8301507112600000E-01 0.1477007514960000E+00 0.2099200395478000E+01 0.1514523567510000E+00 0.1946428231727000E+01 -0.5177497012720000E+00 &END BASIS &POTENTIAL 2 5 0.5600000000000001E+00 1 0.1373638610000000E+02 3 0.5893900100000000E+00 3 0.2139348900000000E+00 0.8845652600000000E+00 -0.2067022000000000E-01 -0.1175588960000000E+01 0.5337028000000000E-01 -0.4236135000000000E-01 0.5423271700000000E+00 2 0.2872106600000000E+00 0.4693267100000000E+00 -0.5553148500000000E+00 0.7704050700000000E+00 1 0.3070961500000000E+00 &END POTENTIAL &END KIND &KIND Li BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q3 &END KIND &KIND Na BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q9 &BASIS 1 2 0 1 7 3 2 0.2351880076196000E+02 0.3779826805300000E-01 0.5040470618000000E-02 0.3777907065700000E-01 -0.4123515085400000E-01 -0.5410838671000000E-02 0.1113565610327500E+02 0.1804152720160000E+00 0.3121004835600000E-01 -0.1196144293190000E+00 -0.1027040656580000E+00 -0.1760933831700000E-01 0.4647813820246000E+01 -0.8423548988500000E-01 -0.2121458488700000E-01 0.2243024957020000E+00 -0.2765071563740000E+00 -0.4380300865300000E-01 0.1866708259982000E+01 -0.5020072394680000E+00 -0.8800642668000000E-01 -0.1837798132120000E+00 -0.4050879856000000E+00 -0.6784423562300000E-01 0.7346836971960000E+00 -0.4874547129940000E+00 -0.2415626435800000E+00 0.1641649867502000E+01 -0.3456697625980000E+00 -0.8505797401200001E-01 0.2756729958600000E+00 -0.8890985577799999E-01 0.4606950361200000E-01 -0.2281564821968000E+01 -0.1282947247740000E+00 0.1595277707190000E+00 0.4989510824500000E-01 -0.2456248530000000E-03 0.1008694292400000E+01 0.8016609909810000E+00 -0.2074313963000000E-02 0.9821494245680000E+00 &END BASIS &POTENTIAL 3 6 0.2339650200000000E+00 2 -0.2689483460000000E+01 -0.5094777000000000E+00 2 0.1497769000000000E+00 1 0.3285715860000000E+02 0.1231990100000000E+00 1 -0.1399900802000000E+02 &END POTENTIAL &END KIND &TOPOLOGY NUMBER_OF_ATOMS 8 MULTIPLE_UNIT_CELL 1 1 1 &END TOPOLOGY &END SUBSYS &END FORCE_EVAL With best regards,jia On Tuesday, August 11, 2015 at 9:22:59 AM UTC+2, jgh wrote:Hi there is a known issue with the BLYP functional on low cutoff grids with high density ions. You could switch functional, increase (considerably) the cutoff, use GAPW, use NLCC pseudopotentials, use smoothened density (see XC section). BTW: your definition of the D3 vdW correction has some inconsistencies: - you use PBE as reference functional (not BLYP?) - you have a small system, long range correction should not be used ( this simulates a uniform system) regards Juerg Hutter -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a>hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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