[CP2K-user] [CP2K:14504] Converging issue: WARNING OT eigensolver did not converge

[Xiaoyu Wang]

Geng,
Thank you for the suggestions!

Xiaoyu
On Monday, January 11, 2021 at 4:00:08 PM UTC-5 ge... at gmail.com wrote:

> Hi Xiaoyu,
> Use a different OT preconditioner, such as FULL_ALL may be helpful.
> Why do you use ATOM section for your simulation?
> I thought the vdw correction should be in the DFT / XC /
> VDW_POTENTIAL, but this may be not relevant to your SCF convergence
> problem.
>
> Geng
>
>
> Xiaoyu Wang <x... at nd.edu> 于2021年1月11日周一 上午11:51写道：
> >
> > Dear all,
> >
> > I am running MD on a small liquid system in CP2K. The system was 
> equilibrated from classical MD, then I took the coordinates and used them 
> in AIMD. However, when the MD started, I kept getting warning that the OT 
> solver did not converge.
> >
> > The warning is as follow:
> > WARNING OT eigensolver did not converge: current gradient 
> 0.3027933558E+00
> > 64 P_Mix/OTdiag 0.40E+00 870.2 5.66352979 867.8861097865 1.27E+01
> >
> > I did not minimize before turning on the MD. So, does the warning mean 
> that I started from a bad configuration? Or, is there a bad choice on SCF 
> specifications?
> >
> > Any suggestions are appreciated.
> >
> > My input is as follow:
> >
> > &GLOBAL
> >
> > PROJECT_NAME cateline_aimd
> >
> > RUN_TYPE MD
> >
> > &END GLOBAL
> >
> >
> >
> > &MOTION
> >
> > &MD
> >
> > ENSEMBLE NVT
> >
> > STEPS 60000
> >
> > TIMESTEP 0.5
> >
> > STEP_START_VAL 0
> >
> > TEMPERATURE 333.0
> >
> > &THERMOSTAT
> >
> > TYPE NOSE
> >
> > &NOSE
> >
> > TIMECON 50
> >
> > &END NOSE
> >
> > &END THERMOSTAT
> >
> > &END MD
> >
> > &PRINT
> >
> > &TRAJECTORY LOW
> >
> > FILENAME cateline_traj.pdb
> >
> > FORMAT PDB
> >
> > CHARGE_OCCUP .TRUE.
> >
> > &END TRAJECTORY
> >
> > &RESTART HIGH
> >
> > FILENAME cateline.restrt
> >
> > &END RESTART
> >
> > &END PRINT
> >
> > &END MOTION
> >
> >
> >
> > &ATOM
> >
> > &METHOD
> >
> > &XC
> >
> > &VDW_POTENTIAL
> >
> > &PAIR_POTENTIAL
> >
> > TYPE DFTD3(BJ)
> >
> > &END PAIR_POTENTIAL
> >
> > &END VDW_POTENTIAL
> >
> > &END XC
> >
> > &END METHOD
> >
> > &END ATOM
> >
> >
> >
> > &FORCE_EVAL
> >
> > METHOD Quickstep
> >
> >
> >
> > &DFT
> >
> > POTENTIAL_FILE_NAME ./basis/GTH_POTENTIALS
> >
> > BASIS_SET_FILE_NAME ./basis/BASIS_MOLOPT
> >
> > &SCF
> >
> > MAX_SCF 100
> >
> > EPS_SCF 1e-06
> >
> > &DIAGONALIZATION ON
> >
> > ALGORITHM OT
> >
> > &OT ON
> >
> > MINIMIZER DIIS
> >
> > PRECONDITIONER FULL_SINGLE_INVERSE
> >
> > &END OT
> >
> > &END DIAGONALIZATION
> >
> > &OUTER_SCF ON
> >
> > OPTIMIZER DIIS
> >
> > EPS_SCF 1e-06
> >
> > MAX_SCF 10
> >
> > &END OUTER_SCF
> >
> > &PRINT
> >
> > &RESTART OFF
> >
> > &END
> >
> > &END
> >
> > &END SCF
> >
> >
> >
> > &PRINT
> >
> > &E_DENSITY_CUBE HIGH
> >
> > &EACH
> >
> > MD 60000
> >
> > &END
> >
> > &END E_DENSITY_CUBE
> >
> > &END PRINT
> >
> >
> >
> > &MGRID
> >
> > NGRIDS 5
> >
> > CUTOFF 400
> >
> > REL_CUTOFF 40
> >
> > &END MGRID
> >
> >
> >
> > &XC
> >
> > &XC_GRID
> >
> > XC_SMOOTH_RHO NN10
> >
> > XC_DERIV NN10_SMOOTH
> >
> > &END XC_GRID
> >
> > &XC_FUNCTIONAL BLYP
> >
> > &END XC_FUNCTIONAL
> >
> > &END XC
> >
> > &END DFT
> >
> >
> >
> > &SUBSYS
> >
> > &CELL
> >
> > ABC [angstrom] 12.36828 12.36828 12.36828
> >
> > &END CELL
> >
> > &COORD
> >
> > C 4.261754 11.548943 2.817667
> >
> > C 3.347946 0.206475 2.112224
> >
> > C 1.917183 2.166370 2.437704
> >
> > C 2.834664 1.357001 4.424206
> >
> > C 1.236194 -0.017400 3.268484
> >
> > O 5.289112 -0.135509 3.416853
> >
> > N 2.358508 0.941622 3.022305
> >
> > H 3.723737 10.868977 3.544036
> >
> > H 4.577803 10.748956 2.164886
> >
> > H 2.795652 -0.214242 1.260641
> >
> > H 3.874703 0.996929 1.611503
> >
> > H 1.242846 2.739843 3.102418
> >
> > H 2.725758 2.745129 2.237551
> >
> > H 1.422402 2.011069 1.465929
> >
> > H 1.984136 1.861137 4.950524
> >
> > H 3.130468 0.428885 4.900464
> >
> > H 3.749921 1.977234 4.315290
> >
> > H 0.903801 11.827011 2.351470
> >
> > H 1.525496 11.664694 4.081558
> >
> > H 0.454501 0.540998 3.744486
> >
> > H 5.590392 11.687091 4.209367
> >
> > Cl 6.335235 10.761128 5.559303
> >
> > C 5.340000 6.125715 3.453429
> >
> > C 6.095795 5.144372 4.472093
> >
> > C 7.708698 4.420084 2.700566
> >
> > C 5.659532 3.052148 3.047736
> >
> > C 7.267485 3.001303 4.725833
> >
> > O 4.160876 5.586834 2.905461
> >
> > N 6.667069 3.949040 3.738204
> >
> > H 5.096662 7.061323 4.023006
> >
> > H 6.036834 6.478538 2.605439
> >
> > H 5.400113 4.717533 5.156670
> >
> > H 6.926040 5.682724 4.908797
> >
> > H 7.199353 4.765525 1.786607
> >
> > H 8.337577 5.213634 3.182330
> >
> > H 8.370583 3.596885 2.314821
> >
> > H 6.217277 2.268056 2.492054
> >
> > H 5.034183 2.621050 3.821603
> >
> > H 5.001305 3.570821 2.363859
> >
> > H 7.553037 2.090540 4.302412
> >
> > H 8.165811 3.417846 5.143536
> >
> > H 6.547621 2.694312 5.500480
> >
> > H 3.465380 6.277884 2.615946
> >
> > Cl 2.130719 7.310543 2.224924
> >
> > C 2.366902 9.669135 -0.223627
> >
> > C 1.059126 9.126843 11.347234
> >
> > C 0.068387 8.491914 9.107748
> >
> > C 1.885564 7.113255 10.152123
> >
> > C 2.259940 9.272103 9.074585
> >
> > O 1.992054 10.000832 1.085368
> >
> > N 1.317255 8.502820 9.934926
> >
> > H 3.176573 8.905667 -0.262850
> >
> > H 2.800233 10.576472 11.679292
> >
> > H 0.372690 9.903037 11.112641
> >
> > H 0.551834 8.298784 11.858625
> >
> > H 0.131834 7.779253 8.298705
> >
> > H 11.713324 8.030959 9.837498
> >
> > H -0.259372 9.468009 8.917093
> >
> > H 1.156173 6.484256 10.553937
> >
> > H 2.173792 6.676659 9.235168
> >
> > H 2.769121 7.237635 10.886858
> >
> > H 1.912773 10.317984 9.050233
> >
> > H 3.252807 9.193469 9.650925
> >
> > H 2.399248 8.815309 8.052596
> >
> > H 2.039957 9.141303 1.583042
> >
> > Cl 1.831129 1.239853 10.108583
> >
> > O 0.148162 0.500045 0.152726
> >
> > O 11.264214 0.552326 9.730442
> >
> > C 11.587994 11.999738 11.995878
> >
> > C 11.019115 11.948403 10.695787
> >
> > C 11.020046 11.081892 0.572400
> >
> > C 10.216132 10.913310 10.340238
> >
> > C 10.010312 10.143056 0.238315
> >
> > C 9.630628 10.021741 11.295334
> >
> > H 11.409182 11.083069 1.593903
> >
> > H 9.962481 10.784509 9.277308
> >
> > H 9.631561 9.481165 1.028851
> >
> > H 8.931580 9.227667 10.958443
> >
> > H 0.763121 0.787446 11.838692
> >
> > H -0.223020 0.962387 9.901604
> >
> > O 2.893878 8.804688 4.601245
> >
> > O 3.468801 10.880224 6.413660
> >
> > C 1.866936 9.508337 5.138288
> >
> > C 2.146912 10.549937 6.056343
> >
> > C 0.487892 9.265018 4.823877
> >
> > C 1.124135 11.259390 6.677845
> >
> > C 11.855022 10.009737 5.391806
> >
> > C -0.210378 10.975770 6.352926
> >
> > H 0.352109 8.528473 4.011545
> >
> > H 1.328094 11.933671 7.509467
> >
> > H 10.805676 9.823444 5.105932
> >
> > H 11.356157 11.524723 6.801700
> >
> > H 2.523223 8.200476 3.886146
> >
> > H 4.097260 10.315111 5.943951
> >
> > O 7.427638 8.458861 6.878919
> >
> > O 7.923130 8.866777 3.967259
> >
> > C 8.325494 7.745720 6.116801
> >
> > C 8.678836 8.027955 4.787649
> >
> > C 8.973806 6.732948 6.861676
> >
> > C 9.678727 7.207891 4.231120
> >
> > C 9.931637 5.934659 6.330935
> >
> > C 10.254167 6.200375 4.953235
> >
> > H 8.816130 6.587371 7.966924
> >
> > H 9.888968 7.384442 3.192549
> >
> > H 10.397178 5.173081 6.935264
> >
> > H 11.033008 5.503415 4.489191
> >
> > H 7.082730 9.180353 6.350507
> >
> > H 7.281066 9.479342 4.371889
> >
> > O 4.522487 0.600517 10.927052
> >
> > O 3.133888 2.987735 11.881898
> >
> > C 5.156095 1.753312 11.206236
> >
> > C 4.467139 2.811141 11.812351
> >
> > C 6.534461 1.761279 11.060006
> >
> > C 5.243562 3.938237 -0.195303
> >
> > C 7.284902 2.844929 11.510625
> >
> > C 6.633729 3.983145 12.026795
> >
> > H 7.047167 0.846974 10.796458
> >
> > H 4.780087 4.858824 0.181767
> >
> > H 8.396068 2.813574 11.407017
> >
> > H 7.246006 4.912351 -0.282160
> >
> > H 3.600795 0.804309 10.566301
> >
> > H 2.729254 2.454117 11.115721
> >
> > O 11.472094 1.814069 4.737758
> >
> > O 9.477755 -0.010489 4.996583
> >
> > C 10.566734 1.636468 3.690860
> >
> > C 9.650172 0.517364 3.768611
> >
> > C 10.754835 2.365190 2.519111
> >
> > C 8.877234 0.184951 2.651477
> >
> > C 9.984468 1.976096 1.400581
> >
> > C 9.118040 0.853584 1.447955
> >
> > H 11.546824 3.085098 2.371404
> >
> > H 8.024604 11.820500 2.750229
> >
> > H 10.133467 2.505167 0.501569
> >
> > H 8.582979 0.492784 0.594453
> >
> > H 11.153778 1.413594 5.613791
> >
> > H 8.623632 11.889325 5.187840
> >
> > O 3.319759 3.536680 8.851106
> >
> > O 0.857352 2.518155 7.566892
> >
> > C 2.837915 4.011276 7.694792
> >
> > C 1.586802 3.551802 7.094212
> >
> > C 3.441193 5.183420 7.247359
> >
> > C 1.178154 4.292384 5.963171
> >
> > C 2.932155 5.872739 6.138626
> >
> > C 1.830371 5.417795 5.521047
> >
> > H 4.344641 5.568763 7.818819
> >
> > H 0.276609 4.027198 5.482114
> >
> > H 3.447934 6.750790 5.766943
> >
> > H 1.505615 5.939195 4.598062
> >
> > H 2.701285 2.868196 9.226659
> >
> > H 1.443709 1.936604 8.136584
> >
> > O 7.903034 11.567216 7.804954
> >
> > O 5.368498 0.722572 7.482729
> >
> > C 7.822337 0.567125 7.848121
> >
> > C 6.588210 1.336298 7.791232
> >
> > C 8.993251 1.232815 7.928763
> >
> > C 6.637906 2.702943 8.010678
> >
> > C 9.025672 2.612102 8.233657
> >
> > C 7.831685 3.321520 8.295827
> >
> > H 9.918448 0.665974 7.844433
> >
> > H 5.758900 3.346384 7.942744
> >
> > H 10.017651 3.082458 8.180526
> >
> > H 7.787636 4.360152 8.543353
> >
> > H 7.296412 11.070941 7.183850
> >
> > H 5.524681 -0.090678 7.019752
> >
> > O 5.240745 7.947526 8.593592
> >
> > O 5.522042 10.611876 9.429919
> >
> > C 5.558661 8.246414 9.884562
> >
> > C 5.685966 9.596997 10.320851
> >
> > C 5.739402 7.215743 10.805363
> >
> > C 5.964099 9.925142 11.680732
> >
> > C 6.021101 7.567561 -0.219810
> >
> > C 6.077419 8.865204 0.256880
> >
> > H 5.681087 6.210422 10.470186
> >
> > H 6.041907 10.972137 11.967768
> >
> > H 6.360533 6.770257 0.483199
> >
> > H 6.339262 9.044673 1.289508
> >
> > H 5.779937 8.556020 8.033497
> >
> > H 5.545422 11.461671 9.942361
> >
> > O 11.627035 7.125340 1.535737
> >
> > O 0.943133 4.911325 1.359164
> >
> > C 11.481482 6.181374 0.520473
> >
> > C 0.024558 5.114847 0.442646
> >
> > C 10.572051 6.448020 11.821555
> >
> > C -0.014593 4.237492 11.700148
> >
> > C 10.548266 5.671999 10.694742
> >
> > C 11.447713 4.559988 10.670095
> >
> > H 9.851900 7.295578 11.917698
> >
> > H 0.467113 3.312442 11.703180
> >
> > H 10.015331 5.819065 9.799571
> >
> > H 11.262793 3.827837 9.906106
> >
> > H 0.179761 7.089382 1.849795
> >
> > H 1.141839 5.851285 1.702068
> >
> > &END COORD
> >
> > &KIND C
> >
> > BASIS_SET DZVP-MOLOPT-SR-GTH
> >
> > POTENTIAL GTH-BLYP-q4
> >
> > &END KIND
> >
> > &KIND O
> >
> > BASIS_SET DZVP-MOLOPT-SR-GTH
> >
> > POTENTIAL GTH-BLYP-q6
> >
> > &END KIND
> >
> > &KIND N
> >
> > BASIS_SET DZVP-MOLOPT-SR-GTH
> >
> > POTENTIAL GTH-BLYP-q5
> >
> > &END KIND
> >
> > &KIND H
> >
> > BASIS_SET DZVP-MOLOPT-SR-GTH
> >
> > POTENTIAL GTH-BLYP-q1
> >
> > &END KIND
> >
> > &KIND Cl
> >
> > BASIS_SET DZVP-MOLOPT-SR-GTH
> >
> > POTENTIAL GTH-BLYP-q7
> >
> > &END KIND
> >
> > &END SUBSYS
> >
> > &END FORCE_EVAL
> >
> >
> >
> >
> >
> >
> >
> > --
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> https://groups.google.com/d/msgid/cp2k/90ce47cf-0ab5-44ba-9300-0ab78cc6cdd6n%40googlegroups.com
> .
>
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