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

Xiaoyu Wang xwa... at nd.edu
Mon Jan 11 19:51:00 UTC 2021


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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