convergence issue with an insulator
-
So I am getting this conducting state on a simple insulating slab and double zeta basis set. Smearing also does not work, first step show insulating behavior and the next step simply sloshes back into conducting state. LEVSHIFT also does not work. I increased tolerances - still does not work... thank you for suggestions
Jb
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 38.68 TCPU 27.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 210.11 TCPU 197.17 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 211.16 TCPU 198.21 NUMERICALLY INTEGRATED DENSITY 520.0000665560 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 214.45 TCPU 201.47 CYC 0 ETOT(AU) -5.433092205173E+03 DETOT -5.43E+03 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 214.55 TCPU 201.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 223.51 TCPU 210.13 INSULATING STATE TOP OF VALENCE BANDS - BAND 260; K 4; EIG -3.6459029E-01 AU TOP OF VALENCE BANDS - BAND 260; K 1; EIG -3.6561618E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 261; K 1; EIG -5.4169990E-02 AU INDIRECT ENERGY BAND GAP: 8.4470 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 223.93 TCPU 210.55 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 223.95 TCPU 210.57 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 400.73 TCPU 385.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 401.80 TCPU 386.81 NUMERICALLY INTEGRATED DENSITY 520.0000608459 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 405.15 TCPU 390.13 CYC 1 ETOT(AU) -5.425598620573E+03 DETOT 7.49E+00 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 406.19 TCPU 391.17 DIIS TEST: 0.14136E+02 AT SCF CYCLE 1 - MIX 30 % TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 408.41 TCPU 393.36 INSULATING STATE TOP OF VALENCE BANDS - BAND 260; K 3; EIG -2.2132709E-01 AU TOP OF VALENCE BANDS - BAND 260; K 1; EIG -2.2385187E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 261; K 3; EIG -2.2027347E-01 AU DIRECT ENERGY BAND GAP: 0.0287 eV BOTTOM OF VIRTUAL BANDS - BAND 261; K 1; EIG -2.1783865E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 408.82 TCPU 393.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 408.85 TCPU 393.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 589.22 TCPU 572.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 590.29 TCPU 573.58 NUMERICALLY INTEGRATED DENSITY 520.0000793911 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 593.60 TCPU 576.86 CYC 2 ETOT(AU) 1.309897924868E+04 DETOT 1.85E+04 tst 1.99E-01 PX 1.92E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 594.50 TCPU 577.75 DIIS TEST: 0.59042E+05 AT SCF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 597.39 TCPU 580.62 POSSIBLY CONDUCTING STATE - EFERMI(AU) -2.0063335E-01 (RES. CHARGE 0.00E+00;IT. 8) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 597.80 TCPU 581.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 597.82 TCPU 581.0524kaw25, Wheeler B3LYP-D3/pob2-TZVP SLAB 1 6.941300000000 6.048800000000 90.0000000000 116 12 0.000000000000 0.635070000000 7.673917144000 12 0.500000000000 0.364930000000 2.071943048000 7 0.000000000000 0.609540000000 3.622984158000 7 0.500000000000 0.390460000000 9.224958254000 1 0.000000000000 0.759940000000 3.094427258000 1 0.500000000000 0.240060000000 8.696401354000 1 0.000000000000 0.632050000000 4.646197412000 1 0.500000000000 0.367950000000 10.248171508000 1 0.879320000000 0.513920000000 3.398074084000 1 0.620680000000 0.486080000000 9.000048180000 1 0.379320000000 0.486080000000 9.000048180000 1 0.120680000000 0.513920000000 3.398074084000 1 0.000000000000 0.279550000000 9.554850664000 1 0.500000000000 0.720450000000 3.952876568000 1 0.000000000000 0.182760000000 8.058852376000 1 0.500000000000 0.817240000000 2.457242802000 1 0.882340000000 0.018940000000 6.340131146000 1 0.617660000000 0.981060000000 0.738157050000 1 0.382340000000 0.981060000000 0.738157050000 1 0.117660000000 0.018940000000 6.340131146000 1 0.795870000000 0.798940000000 9.837719736000 1 0.704130000000 0.201060000000 4.235745640000 1 0.295870000000 0.201060000000 4.235745640000 1 0.204130000000 0.798940000000 9.837719736000 1 0.677570000000 0.842940000000 8.468575104000 1 0.822430000000 0.157060000000 2.866601008000 1 0.177570000000 0.157060000000 2.866601008000 1 0.322430000000 0.842940000000 8.468575104000 1 0.751930000000 0.380470000000 6.186667384000 1 0.748070000000 0.619530000000 0.584693288000 1 0.251930000000 0.619530000000 0.584693288000 1 0.248070000000 0.380470000000 6.186667384000 1 0.680690000000 0.630540000000 6.048513546000 1 0.819310000000 0.369460000000 0.446539450000 1 0.180690000000 0.369460000000 0.446539450000 1 0.319310000000 0.630540000000 6.048513546000 15 0.000000000000 0.992450000000 0.635361846000 15 0.500000000000 0.007550000000 6.237335942000 8 0.000000000000 0.009990000000 2.188225566000 8 0.500000000000 0.990010000000 7.790199662000 8 0.000000000000 0.227470000000 0.000000000000 8 0.500000000000 0.772530000000 5.601974096000 8 0.815480000000 0.869250000000 0.164399422000 8 0.684520000000 0.130750000000 5.766373518000 8 0.315480000000 0.130750000000 5.766373518000 8 0.184520000000 0.869250000000 0.164399422000 8 0.000000000000 0.321630000000 8.585586666000 8 0.500000000000 0.678370000000 2.983612570000 8 0.000000000000 0.961380000000 6.819842098000 8 0.500000000000 0.038620000000 1.217868002000 8 0.775010000000 0.741730000000 8.897617498000 8 0.724990000000 0.258270000000 3.295643402000 8 0.275010000000 0.258270000000 3.295643402000 8 0.224990000000 0.741730000000 8.897617498000 8 0.795320000000 0.537080000000 6.309146776000 8 0.704680000000 0.462920000000 0.707172680000 8 0.295320000000 0.462920000000 0.707172680000 8 0.204680000000 0.537080000000 6.309146776000 12 0.000055181143 0.642423246648 18.952805694939 12 0.499968712070 0.359091331327 13.316951631404 7 0.999972419819 0.607922549871 14.811931178503 7 0.500032820915 0.374493259165 20.607875452763 1 0.999967775128 0.761035687659 14.285224372371 1 0.500024408367 0.231282387067 19.980070581145 1 0.000049335267 0.630999080449 15.834297557834 1 0.500035578757 0.323113627197 21.592895058969 1 0.878965402060 0.512403220987 14.584972088385 1 0.621417580147 0.473429110408 20.448901068640 1 0.378637955989 0.473419664325 20.449096362978 1 0.120958490217 0.512389524338 14.584662707152 1 0.000038262428 0.286971264697 20.839026174200 1 0.499976846001 0.719030459798 15.208615937423 1 0.000031652857 0.183720331388 19.368757970078 1 0.499962587461 0.812393898264 13.708071297047 1 0.881129385187 0.025384175065 17.701709365846 1 0.618303319337 0.976323476423 12.023082502655 1 0.381680681554 0.976326416490 12.023029151635 1 0.118902081576 0.025399879088 17.701715179654 1 0.808205372618 0.815305089745 21.141212571392 1 0.705829500597 0.198701057668 15.514284350783 1 0.294143703130 0.198674577330 15.514249459923 1 0.191805105872 0.815194713566 21.140381020646 1 0.673115382056 0.844941364529 19.846899953099 1 0.823923510617 0.151506479347 14.146206321119 1 0.176023131841 0.151469318362 14.146216910114 1 0.327023452141 0.845010844051 19.846534283710 1 0.750367862943 0.386439470346 17.517960498796 1 0.749049653505 0.616905692785 11.854132909652 1 0.250894103625 0.616910590766 11.854150510245 1 0.249431259009 0.386569920248 17.514616398008 1 0.679248141518 0.637305821880 17.359340307128 1 0.820585570635 0.365779754992 11.718391108508 1 0.179348008233 0.365782935954 11.718380956392 1 0.320603511775 0.637411081575 17.355827105892 15 0.999982619790 0.989769973894 11.912791195026 15 0.500034066777 0.010109737474 17.586160551526 8 0.999977130250 0.008378372796 13.482219637594 8 0.500051774355 0.985803116254 19.155427625100 8 0.999972597569 0.224666739494 11.289761779305 8 0.500062864578 0.777524735121 16.932581966277 8 0.815197855894 0.866439171059 11.462825873575 8 0.684945889534 0.134772823386 17.153151542429 8 0.315114506494 0.134773647764 17.153214140889 8 0.184779657134 0.866458207976 11.462864231870 8 0.000168617074 0.326193905357 19.885342783193 8 0.499945718642 0.674248819743 14.254174402631 8 0.000017024920 0.969882792128 18.193667353551 8 0.499990453186 0.031286049422 12.518851429605 8 0.773875725590 0.744231064657 20.285639546306 8 0.725152330839 0.252886404241 14.580031105178 8 0.274798811878 0.252853533207 14.580022853290 8 0.226270437836 0.744208214236 20.284780629094 8 0.793051733553 0.543556473262 17.649841236387 8 0.707489281917 0.460063723256 12.013962650601 8 0.292446148266 0.460065205509 12.013963248493 8 0.206746930953 0.543696608054 17.645732574538 FREQCALC PREOPTGEOM ATOMONLY FRAGMENT 58 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 ENDOPT END BASISSET POB-DZVP-REV2 DFT B3LYP-D3 XLGRID END TOLINTEG 8 8 8 10 20 MAXCYCLE 200 SHRINK 2 2 LEVSHIFT 5 1 BIPOSIZE 60202400 EXCHSIZE 60202400 TOLDEE 10 END -
So this is strange - why would it do that? I am trying to set LEVSHIFT to something, e.g.
NODIIS LEVSHIFT 15 1but in the output I read something completely different
INFORMATION **** NODIIS **** DIIS DISABLED INFORMATION **** NODIIS **** LEVEL SHIFTER SET TO 6 0 INFORMATION **** LEVSHIFT **** LEVEL SHIFTER ACTIVEand then in calculation lev shift stops after iteration 2.
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 51.19 TCPU 26.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 70.21 TCPU 45.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 71.06 TCPU 46.11 NUMERICALLY INTEGRATED DENSITY 520.0000665560 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 73.81 TCPU 48.83 CYC 0 ETOT(AU) -5.430533190854E+03 DETOT -5.43E+03 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 82.57 TCPU 57.28 INSULATING STATE - LEVEL SHIFTER 1.50 au TOP OF VALENCE BANDS - BAND 260; K 4; EIG -3.4395061E-01 AU TOP OF VALENCE BANDS - BAND 260; K 1; EIG -3.4472504E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 261; K 1; EIG -6.5874230E-02 AU INDIRECT ENERGY BAND GAP: -33.2502 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 82.77 TCPU 57.48 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 82.78 TCPU 57.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 104.55 TCPU 78.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 105.40 TCPU 79.82 NUMERICALLY INTEGRATED DENSITY 520.0000589767 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 108.27 TCPU 82.66 CYC 1 ETOT(AU) -5.422488148303E+03 DETOT 8.05E+00 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 110.29 TCPU 84.66 INSULATING STATE - LEVEL SHIFTER 1.50 au TOP OF VALENCE BANDS - BAND 260; K 4; EIG -7.9006686E-01 AU TOP OF VALENCE BANDS - BAND 260; K 1; EIG -7.9525135E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 261; K 3; EIG -7.8859599E-01 AU INDIRECT ENERGY BAND GAP: -40.7771 eV BOTTOM OF VIRTUAL BANDS - BAND 261; K 1; EIG -7.7928135E-01 AU TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 110.49 TCPU 84.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 110.51 TCPU 84.87 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 132.82 TCPU 106.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 133.67 TCPU 107.72 NUMERICALLY INTEGRATED DENSITY 520.0000778398 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 136.39 TCPU 110.41 CYC 2 ETOT(AU) -4.419496074364E+03 DETOT 1.00E+03 tst 2.20E-01 PX 1.52E+01 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 138.51 TCPU 112.52 POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.7445497E+01 (RES. CHARGE 0.00E+00;IT. 2) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 138.72 TCPU 112.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 138.73 TCPU 112.73 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 161.04 TCPU 134.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 161.89 TCPU 135.61 NUMERICALLY INTEGRATED DENSITY 519.9996298398 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 164.73 TCPU 138.41 CYC 3 ETOT(AU) 7.125839903457E+04 DETOT 7.57E+04 tst 1.20E+01 PX 1.01E+03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 166.92 TCPU 140.59 POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.8389385E+02 (RES. CHARGE 0.00E+00;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 167.13 TCPU 140.79 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 167.14 TCPU 140.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 189.47 TCPU 162.86 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 190.32 TCPU 163.70 NUMERICALLY INTEGRATED DENSITY 520.0001864336 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 193.20 TCPU 166.55 CYC 4 ETOT(AU) 8.785929984121E+04 DETOT 1.66E+04 tst 3.70E+01 PX 1.38E+03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 195.45 TCPU 168.78 POSSIBLY CONDUCTING STATE - EFERMI(AU) -1.6991417E+02 (RES. CHARGE 0.00E+00;IT. 5) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 195.65 TCPU 168.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 195.67 TCPU 169.00 -
CHanged to this below, still on the second cycle LEVSHIFT is removed
LEVSHIFT 6 1 NODIIS FMIXING 20TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 45.23 TCPU 26.08 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 64.33 TCPU 44.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 65.18 TCPU 45.62 NUMERICALLY INTEGRATED DENSITY 520.0000665560 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 67.91 TCPU 48.32 CYC 0 ETOT(AU) -5.430533190854E+03 DETOT -5.43E+03 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 76.50 TCPU 56.77 INSULATING STATE - LEVEL SHIFTER 0.60 au TOP OF VALENCE BANDS - BAND 260; K 4; EIG -3.4395061E-01 AU TOP OF VALENCE BANDS - BAND 260; K 1; EIG -3.4472504E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 261; K 1; EIG -6.5874230E-02 AU INDIRECT ENERGY BAND GAP: -8.7600 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 76.70 TCPU 56.97 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 76.72 TCPU 56.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 99.17 TCPU 79.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 100.02 TCPU 79.95 NUMERICALLY INTEGRATED DENSITY 520.0000589767 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 102.85 TCPU 82.74 CYC 1 ETOT(AU) -5.422488148303E+03 DETOT 8.05E+00 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 104.81 TCPU 84.69 POSSIBLY CONDUCTING STATE - EFERMI(AU) -4.7301631E-01 (RES. CHARGE 0.00E+00;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 105.02 TCPU 84.90 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 105.03 TCPU 84.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 127.47 TCPU 107.07 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 128.32 TCPU 107.92 NUMERICALLY INTEGRATED DENSITY 520.0000805175 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 131.20 TCPU 110.76 CYC 2 ETOT(AU) 7.896718794704E+03 DETOT 1.33E+04 tst 2.25E-01 PX 1.09E+02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 134.19 TCPU 113.74 POSSIBLY CONDUCTING STATE - EFERMI(AU) -7.8160574E+01 (RES. CHARGE 0.00E+00;IT. 4) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 134.40 TCPU 113.94 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 134.41 TCPU 113.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 156.86 TCPU 136.11 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 157.71 TCPU 136.96 NUMERICALLY INTEGRATED DENSITY 519.9995946454 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 160.59 TCPU 139.81 CYC 3 ETOT(AU) 7.581042049597E+04 DETOT 6.79E+04 tst 2.07E+02 PX 1.40E+03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 164.62 TCPU 143.81 POSSIBLY CONDUCTING STATE - EFERMI(AU) -2.0639186E+02 (RES. CHARGE 0.00E+00;IT. 3) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 164.83 TCPU 144.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 164.84 TCPU 144.03 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 186.92 TCPU 165.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 187.77 TCPU 166.60 NUMERICALLY INTEGRATED DENSITY 520.0001675515 -
No, same problem, Alessando, is there something wrong with my structure or something, can you please take a look why convergence problem?
24kaw25, Wheeler B3LYP-D3/pob2-TZVP
SLAB
1
6.941300000000 6.048800000000 90.0000000000
116
12 0.000000000000 0.635070000000 7.673917144000
12 0.500000000000 0.364930000000 2.071943048000
7 0.000000000000 0.609540000000 3.622984158000
7 0.500000000000 0.390460000000 9.224958254000
1 0.000000000000 0.759940000000 3.094427258000
1 0.500000000000 0.240060000000 8.696401354000
1 0.000000000000 0.632050000000 4.646197412000
1 0.500000000000 0.367950000000 10.248171508000
1 0.879320000000 0.513920000000 3.398074084000
1 0.620680000000 0.486080000000 9.000048180000
1 0.379320000000 0.486080000000 9.000048180000
1 0.120680000000 0.513920000000 3.398074084000
1 0.000000000000 0.279550000000 9.554850664000
1 0.500000000000 0.720450000000 3.952876568000
1 0.000000000000 0.182760000000 8.058852376000
1 0.500000000000 0.817240000000 2.457242802000
1 0.882340000000 0.018940000000 6.340131146000
1 0.617660000000 0.981060000000 0.738157050000
1 0.382340000000 0.981060000000 0.738157050000
1 0.117660000000 0.018940000000 6.340131146000
1 0.795870000000 0.798940000000 9.837719736000
1 0.704130000000 0.201060000000 4.235745640000
1 0.295870000000 0.201060000000 4.235745640000
1 0.204130000000 0.798940000000 9.837719736000
1 0.677570000000 0.842940000000 8.468575104000
1 0.822430000000 0.157060000000 2.866601008000
1 0.177570000000 0.157060000000 2.866601008000
1 0.322430000000 0.842940000000 8.468575104000
1 0.751930000000 0.380470000000 6.186667384000
1 0.748070000000 0.619530000000 0.584693288000
1 0.251930000000 0.619530000000 0.584693288000
1 0.248070000000 0.380470000000 6.186667384000
1 0.680690000000 0.630540000000 6.048513546000
1 0.819310000000 0.369460000000 0.446539450000
1 0.180690000000 0.369460000000 0.446539450000
1 0.319310000000 0.630540000000 6.048513546000
15 0.000000000000 0.992450000000 0.635361846000
15 0.500000000000 0.007550000000 6.237335942000
8 0.000000000000 0.009990000000 2.188225566000
8 0.500000000000 0.990010000000 7.790199662000
8 0.000000000000 0.227470000000 0.000000000000
8 0.500000000000 0.772530000000 5.601974096000
8 0.815480000000 0.869250000000 0.164399422000
8 0.684520000000 0.130750000000 5.766373518000
8 0.315480000000 0.130750000000 5.766373518000
8 0.184520000000 0.869250000000 0.164399422000
8 0.000000000000 0.321630000000 8.585586666000
8 0.500000000000 0.678370000000 2.983612570000
8 0.000000000000 0.961380000000 6.819842098000
8 0.500000000000 0.038620000000 1.217868002000
8 0.775010000000 0.741730000000 8.897617498000
8 0.724990000000 0.258270000000 3.295643402000
8 0.275010000000 0.258270000000 3.295643402000
8 0.224990000000 0.741730000000 8.897617498000
8 0.795320000000 0.537080000000 6.309146776000
8 0.704680000000 0.462920000000 0.707172680000
8 0.295320000000 0.462920000000 0.707172680000
8 0.204680000000 0.537080000000 6.309146776000
12 0.000055181143 0.642423246648 18.952805694939
12 0.499968712070 0.359091331327 13.316951631404
7 0.999972419819 0.607922549871 14.811931178503
7 0.500032820915 0.374493259165 20.607875452763
1 0.999967775128 0.761035687659 14.285224372371
1 0.500024408367 0.231282387067 19.980070581145
1 0.000049335267 0.630999080449 15.834297557834
1 0.500035578757 0.323113627197 21.592895058969
1 0.878965402060 0.512403220987 14.584972088385
1 0.621417580147 0.473429110408 20.448901068640
1 0.378637955989 0.473419664325 20.449096362978
1 0.120958490217 0.512389524338 14.584662707152
1 0.000038262428 0.286971264697 20.839026174200
1 0.499976846001 0.719030459798 15.208615937423
1 0.000031652857 0.183720331388 19.368757970078
1 0.499962587461 0.812393898264 13.708071297047
1 0.881129385187 0.025384175065 17.701709365846
1 0.618303319337 0.976323476423 12.023082502655
1 0.381680681554 0.976326416490 12.023029151635
1 0.118902081576 0.025399879088 17.701715179654
1 0.808205372618 0.815305089745 21.141212571392
1 0.705829500597 0.198701057668 15.514284350783
1 0.294143703130 0.198674577330 15.514249459923
1 0.191805105872 0.815194713566 21.140381020646
1 0.673115382056 0.844941364529 19.846899953099
1 0.823923510617 0.151506479347 14.146206321119
1 0.176023131841 0.151469318362 14.146216910114
1 0.327023452141 0.845010844051 19.846534283710
1 0.750367862943 0.386439470346 17.517960498796
1 0.749049653505 0.616905692785 11.854132909652
1 0.250894103625 0.616910590766 11.854150510245
1 0.249431259009 0.386569920248 17.514616398008
1 0.679248141518 0.637305821880 17.359340307128
1 0.820585570635 0.365779754992 11.718391108508
1 0.179348008233 0.365782935954 11.718380956392
1 0.320603511775 0.637411081575 17.355827105892
15 0.999982619790 0.989769973894 11.912791195026
15 0.500034066777 0.010109737474 17.586160551526
8 0.999977130250 0.008378372796 13.482219637594
8 0.500051774355 0.985803116254 19.155427625100
8 0.999972597569 0.224666739494 11.289761779305
8 0.500062864578 0.777524735121 16.932581966277
8 0.815197855894 0.866439171059 11.462825873575
8 0.684945889534 0.134772823386 17.153151542429
8 0.315114506494 0.134773647764 17.153214140889
8 0.184779657134 0.866458207976 11.462864231870
8 0.000168617074 0.326193905357 19.885342783193
8 0.499945718642 0.674248819743 14.254174402631
8 0.000017024920 0.969882792128 18.193667353551
8 0.499990453186 0.031286049422 12.518851429605
8 0.773875725590 0.744231064657 20.285639546306
8 0.725152330839 0.252886404241 14.580031105178
8 0.274798811878 0.252853533207 14.580022853290
8 0.226270437836 0.744208214236 20.284780629094
8 0.793051733553 0.543556473262 17.649841236387
8 0.707489281917 0.460063723256 12.013962650601
8 0.292446148266 0.460065205509 12.013963248493
8 0.206746930953 0.543696608054 17.645732574538
FREQCALC
PREOPTGEOM
ATOMONLY
FRAGMENT
58
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58
ENDOPT
END
BASISSET
POB-DZVP-REV2
DFT
PBE-D3
XLGRID
END
TOLINTEG
7 7 7 9 20
SHRINK
2 2
NODIIS
LEVSHIFT
10 1
FMIXING
80
BIPOSIZE
60202400
EXCHSIZE
60202400
TOLDEE
10
END
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