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.
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
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