Dear Xiaoyu<div><br></div><div>As mentioned before, you can remove the section ATOM, and use the section XC%VDW_POTENTIAL</div><div>To improve the convergence try the direct optimisation by OT instead of the diagonalization. </div><div>SCF%OT</div><div><br></div><div>Kind regards</div><div>Marcella</div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, January 11, 2021 at 10:08:53 PM UTC+1 x...@nd.edu wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>Geng,</div>Thank you for the suggestions!<div><br></div><div>Xiaoyu</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, January 11, 2021 at 4:00:08 PM UTC-5 <a href data-email-masked rel="nofollow">ge...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi Xiaoyu,
<br>Use a different OT preconditioner, such as FULL_ALL may be helpful.
<br>Why do you use ATOM section for your simulation?
<br>I thought the vdw correction should be in the DFT / XC /
<br>VDW_POTENTIAL, but this may be not relevant to your SCF convergence
<br>problem.
<br>
<br>Geng
<br>
<br>
<br>Xiaoyu Wang <<a rel="nofollow">x...@nd.edu</a>> 于2021年1月11日周一 上午11:51写道：
<br>>
<br>> Dear all,
<br>>
<br>> 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.
<br>>
<br>> The warning is as follow:
<br>> WARNING OT eigensolver did not converge: current gradient 0.3027933558E+00
<br>> 64 P_Mix/OTdiag 0.40E+00 870.2 5.66352979 867.8861097865 1.27E+01
<br>>
<br>> 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?
<br>>
<br>> Any suggestions are appreciated.
<br>>
<br>> My input is as follow:
<br>>
<br>> &GLOBAL
<br>>
<br>> PROJECT_NAME cateline_aimd
<br>>
<br>> RUN_TYPE MD
<br>>
<br>> &END GLOBAL
<br>>
<br>>
<br>>
<br>> &MOTION
<br>>
<br>> &MD
<br>>
<br>> ENSEMBLE NVT
<br>>
<br>> STEPS 60000
<br>>
<br>> TIMESTEP 0.5
<br>>
<br>> STEP_START_VAL 0
<br>>
<br>> TEMPERATURE 333.0
<br>>
<br>> &THERMOSTAT
<br>>
<br>> TYPE NOSE
<br>>
<br>> &NOSE
<br>>
<br>> TIMECON 50
<br>>
<br>> &END NOSE
<br>>
<br>> &END THERMOSTAT
<br>>
<br>> &END MD
<br>>
<br>> &PRINT
<br>>
<br>> &TRAJECTORY LOW
<br>>
<br>> FILENAME cateline_traj.pdb
<br>>
<br>> FORMAT PDB
<br>>
<br>> CHARGE_OCCUP .TRUE.
<br>>
<br>> &END TRAJECTORY
<br>>
<br>> &RESTART HIGH
<br>>
<br>> FILENAME cateline.restrt
<br>>
<br>> &END RESTART
<br>>
<br>> &END PRINT
<br>>
<br>> &END MOTION
<br>>
<br>>
<br>>
<br>> &ATOM
<br>>
<br>> &METHOD
<br>>
<br>> &XC
<br>>
<br>> &VDW_POTENTIAL
<br>>
<br>> &PAIR_POTENTIAL
<br>>
<br>> TYPE DFTD3(BJ)
<br>>
<br>> &END PAIR_POTENTIAL
<br>>
<br>> &END VDW_POTENTIAL
<br>>
<br>> &END XC
<br>>
<br>> &END METHOD
<br>>
<br>> &END ATOM
<br>>
<br>>
<br>>
<br>> &FORCE_EVAL
<br>>
<br>> METHOD Quickstep
<br>>
<br>>
<br>>
<br>> &DFT
<br>>
<br>> POTENTIAL_FILE_NAME ./basis/GTH_POTENTIALS
<br>>
<br>> BASIS_SET_FILE_NAME ./basis/BASIS_MOLOPT
<br>>
<br>> &SCF
<br>>
<br>> MAX_SCF 100
<br>>
<br>> EPS_SCF 1e-06
<br>>
<br>> &DIAGONALIZATION ON
<br>>
<br>> ALGORITHM OT
<br>>
<br>> &OT ON
<br>>
<br>> MINIMIZER DIIS
<br>>
<br>> PRECONDITIONER FULL_SINGLE_INVERSE
<br>>
<br>> &END OT
<br>>
<br>> &END DIAGONALIZATION
<br>>
<br>> &OUTER_SCF ON
<br>>
<br>> OPTIMIZER DIIS
<br>>
<br>> EPS_SCF 1e-06
<br>>
<br>> MAX_SCF 10
<br>>
<br>> &END OUTER_SCF
<br>>
<br>> &PRINT
<br>>
<br>> &RESTART OFF
<br>>
<br>> &END
<br>>
<br>> &END
<br>>
<br>> &END SCF
<br>>
<br>>
<br>>
<br>> &PRINT
<br>>
<br>> &E_DENSITY_CUBE HIGH
<br>>
<br>> &EACH
<br>>
<br>> MD 60000
<br>>
<br>> &END
<br>>
<br>> &END E_DENSITY_CUBE
<br>>
<br>> &END PRINT
<br>>
<br>>
<br>>
<br>> &MGRID
<br>>
<br>> NGRIDS 5
<br>>
<br>> CUTOFF 400
<br>>
<br>> REL_CUTOFF 40
<br>>
<br>> &END MGRID
<br>>
<br>>
<br>>
<br>> &XC
<br>>
<br>> &XC_GRID
<br>>
<br>> XC_SMOOTH_RHO NN10
<br>>
<br>> XC_DERIV NN10_SMOOTH
<br>>
<br>> &END XC_GRID
<br>>
<br>> &XC_FUNCTIONAL BLYP
<br>>
<br>> &END XC_FUNCTIONAL
<br>>
<br>> &END XC
<br>>
<br>> &END DFT
<br>>
<br>>
<br>>
<br>> &SUBSYS
<br>>
<br>> &CELL
<br>>
<br>> ABC [angstrom] 12.36828 12.36828 12.36828
<br>>
<br>> &END CELL
<br>>
<br>> &COORD
<br>>
<br>> C 4.261754 11.548943 2.817667
<br>>
<br>> C 3.347946 0.206475 2.112224
<br>>
<br>> C 1.917183 2.166370 2.437704
<br>>
<br>> C 2.834664 1.357001 4.424206
<br>>
<br>> C 1.236194 -0.017400 3.268484
<br>>
<br>> O 5.289112 -0.135509 3.416853
<br>>
<br>> N 2.358508 0.941622 3.022305
<br>>
<br>> H 3.723737 10.868977 3.544036
<br>>
<br>> H 4.577803 10.748956 2.164886
<br>>
<br>> H 2.795652 -0.214242 1.260641
<br>>
<br>> H 3.874703 0.996929 1.611503
<br>>
<br>> H 1.242846 2.739843 3.102418
<br>>
<br>> H 2.725758 2.745129 2.237551
<br>>
<br>> H 1.422402 2.011069 1.465929
<br>>
<br>> H 1.984136 1.861137 4.950524
<br>>
<br>> H 3.130468 0.428885 4.900464
<br>>
<br>> H 3.749921 1.977234 4.315290
<br>>
<br>> H 0.903801 11.827011 2.351470
<br>>
<br>> H 1.525496 11.664694 4.081558
<br>>
<br>> H 0.454501 0.540998 3.744486
<br>>
<br>> H 5.590392 11.687091 4.209367
<br>>
<br>> Cl 6.335235 10.761128 5.559303
<br>>
<br>> C 5.340000 6.125715 3.453429
<br>>
<br>> C 6.095795 5.144372 4.472093
<br>>
<br>> C 7.708698 4.420084 2.700566
<br>>
<br>> C 5.659532 3.052148 3.047736
<br>>
<br>> C 7.267485 3.001303 4.725833
<br>>
<br>> O 4.160876 5.586834 2.905461
<br>>
<br>> N 6.667069 3.949040 3.738204
<br>>
<br>> H 5.096662 7.061323 4.023006
<br>>
<br>> H 6.036834 6.478538 2.605439
<br>>
<br>> H 5.400113 4.717533 5.156670
<br>>
<br>> H 6.926040 5.682724 4.908797
<br>>
<br>> H 7.199353 4.765525 1.786607
<br>>
<br>> H 8.337577 5.213634 3.182330
<br>>
<br>> H 8.370583 3.596885 2.314821
<br>>
<br>> H 6.217277 2.268056 2.492054
<br>>
<br>> H 5.034183 2.621050 3.821603
<br>>
<br>> H 5.001305 3.570821 2.363859
<br>>
<br>> H 7.553037 2.090540 4.302412
<br>>
<br>> H 8.165811 3.417846 5.143536
<br>>
<br>> H 6.547621 2.694312 5.500480
<br>>
<br>> H 3.465380 6.277884 2.615946
<br>>
<br>> Cl 2.130719 7.310543 2.224924
<br>>
<br>> C 2.366902 9.669135 -0.223627
<br>>
<br>> C 1.059126 9.126843 11.347234
<br>>
<br>> C 0.068387 8.491914 9.107748
<br>>
<br>> C 1.885564 7.113255 10.152123
<br>>
<br>> C 2.259940 9.272103 9.074585
<br>>
<br>> O 1.992054 10.000832 1.085368
<br>>
<br>> N 1.317255 8.502820 9.934926
<br>>
<br>> H 3.176573 8.905667 -0.262850
<br>>
<br>> H 2.800233 10.576472 11.679292
<br>>
<br>> H 0.372690 9.903037 11.112641
<br>>
<br>> H 0.551834 8.298784 11.858625
<br>>
<br>> H 0.131834 7.779253 8.298705
<br>>
<br>> H 11.713324 8.030959 9.837498
<br>>
<br>> H -0.259372 9.468009 8.917093
<br>>
<br>> H 1.156173 6.484256 10.553937
<br>>
<br>> H 2.173792 6.676659 9.235168
<br>>
<br>> H 2.769121 7.237635 10.886858
<br>>
<br>> H 1.912773 10.317984 9.050233
<br>>
<br>> H 3.252807 9.193469 9.650925
<br>>
<br>> H 2.399248 8.815309 8.052596
<br>>
<br>> H 2.039957 9.141303 1.583042
<br>>
<br>> Cl 1.831129 1.239853 10.108583
<br>>
<br>> O 0.148162 0.500045 0.152726
<br>>
<br>> O 11.264214 0.552326 9.730442
<br>>
<br>> C 11.587994 11.999738 11.995878
<br>>
<br>> C 11.019115 11.948403 10.695787
<br>>
<br>> C 11.020046 11.081892 0.572400
<br>>
<br>> C 10.216132 10.913310 10.340238
<br>>
<br>> C 10.010312 10.143056 0.238315
<br>>
<br>> C 9.630628 10.021741 11.295334
<br>>
<br>> H 11.409182 11.083069 1.593903
<br>>
<br>> H 9.962481 10.784509 9.277308
<br>>
<br>> H 9.631561 9.481165 1.028851
<br>>
<br>> H 8.931580 9.227667 10.958443
<br>>
<br>> H 0.763121 0.787446 11.838692
<br>>
<br>> H -0.223020 0.962387 9.901604
<br>>
<br>> O 2.893878 8.804688 4.601245
<br>>
<br>> O 3.468801 10.880224 6.413660
<br>>
<br>> C 1.866936 9.508337 5.138288
<br>>
<br>> C 2.146912 10.549937 6.056343
<br>>
<br>> C 0.487892 9.265018 4.823877
<br>>
<br>> C 1.124135 11.259390 6.677845
<br>>
<br>> C 11.855022 10.009737 5.391806
<br>>
<br>> C -0.210378 10.975770 6.352926
<br>>
<br>> H 0.352109 8.528473 4.011545
<br>>
<br>> H 1.328094 11.933671 7.509467
<br>>
<br>> H 10.805676 9.823444 5.105932
<br>>
<br>> H 11.356157 11.524723 6.801700
<br>>
<br>> H 2.523223 8.200476 3.886146
<br>>
<br>> H 4.097260 10.315111 5.943951
<br>>
<br>> O 7.427638 8.458861 6.878919
<br>>
<br>> O 7.923130 8.866777 3.967259
<br>>
<br>> C 8.325494 7.745720 6.116801
<br>>
<br>> C 8.678836 8.027955 4.787649
<br>>
<br>> C 8.973806 6.732948 6.861676
<br>>
<br>> C 9.678727 7.207891 4.231120
<br>>
<br>> C 9.931637 5.934659 6.330935
<br>>
<br>> C 10.254167 6.200375 4.953235
<br>>
<br>> H 8.816130 6.587371 7.966924
<br>>
<br>> H 9.888968 7.384442 3.192549
<br>>
<br>> H 10.397178 5.173081 6.935264
<br>>
<br>> H 11.033008 5.503415 4.489191
<br>>
<br>> H 7.082730 9.180353 6.350507
<br>>
<br>> H 7.281066 9.479342 4.371889
<br>>
<br>> O 4.522487 0.600517 10.927052
<br>>
<br>> O 3.133888 2.987735 11.881898
<br>>
<br>> C 5.156095 1.753312 11.206236
<br>>
<br>> C 4.467139 2.811141 11.812351
<br>>
<br>> C 6.534461 1.761279 11.060006
<br>>
<br>> C 5.243562 3.938237 -0.195303
<br>>
<br>> C 7.284902 2.844929 11.510625
<br>>
<br>> C 6.633729 3.983145 12.026795
<br>>
<br>> H 7.047167 0.846974 10.796458
<br>>
<br>> H 4.780087 4.858824 0.181767
<br>>
<br>> H 8.396068 2.813574 11.407017
<br>>
<br>> H 7.246006 4.912351 -0.282160
<br>>
<br>> H 3.600795 0.804309 10.566301
<br>>
<br>> H 2.729254 2.454117 11.115721
<br>>
<br>> O 11.472094 1.814069 4.737758
<br>>
<br>> O 9.477755 -0.010489 4.996583
<br>>
<br>> C 10.566734 1.636468 3.690860
<br>>
<br>> C 9.650172 0.517364 3.768611
<br>>
<br>> C 10.754835 2.365190 2.519111
<br>>
<br>> C 8.877234 0.184951 2.651477
<br>>
<br>> C 9.984468 1.976096 1.400581
<br>>
<br>> C 9.118040 0.853584 1.447955
<br>>
<br>> H 11.546824 3.085098 2.371404
<br>>
<br>> H 8.024604 11.820500 2.750229
<br>>
<br>> H 10.133467 2.505167 0.501569
<br>>
<br>> H 8.582979 0.492784 0.594453
<br>>
<br>> H 11.153778 1.413594 5.613791
<br>>
<br>> H 8.623632 11.889325 5.187840
<br>>
<br>> O 3.319759 3.536680 8.851106
<br>>
<br>> O 0.857352 2.518155 7.566892
<br>>
<br>> C 2.837915 4.011276 7.694792
<br>>
<br>> C 1.586802 3.551802 7.094212
<br>>
<br>> C 3.441193 5.183420 7.247359
<br>>
<br>> C 1.178154 4.292384 5.963171
<br>>
<br>> C 2.932155 5.872739 6.138626
<br>>
<br>> C 1.830371 5.417795 5.521047
<br>>
<br>> H 4.344641 5.568763 7.818819
<br>>
<br>> H 0.276609 4.027198 5.482114
<br>>
<br>> H 3.447934 6.750790 5.766943
<br>>
<br>> H 1.505615 5.939195 4.598062
<br>>
<br>> H 2.701285 2.868196 9.226659
<br>>
<br>> H 1.443709 1.936604 8.136584
<br>>
<br>> O 7.903034 11.567216 7.804954
<br>>
<br>> O 5.368498 0.722572 7.482729
<br>>
<br>> C 7.822337 0.567125 7.848121
<br>>
<br>> C 6.588210 1.336298 7.791232
<br>>
<br>> C 8.993251 1.232815 7.928763
<br>>
<br>> C 6.637906 2.702943 8.010678
<br>>
<br>> C 9.025672 2.612102 8.233657
<br>>
<br>> C 7.831685 3.321520 8.295827
<br>>
<br>> H 9.918448 0.665974 7.844433
<br>>
<br>> H 5.758900 3.346384 7.942744
<br>>
<br>> H 10.017651 3.082458 8.180526
<br>>
<br>> H 7.787636 4.360152 8.543353
<br>>
<br>> H 7.296412 11.070941 7.183850
<br>>
<br>> H 5.524681 -0.090678 7.019752
<br>>
<br>> O 5.240745 7.947526 8.593592
<br>>
<br>> O 5.522042 10.611876 9.429919
<br>>
<br>> C 5.558661 8.246414 9.884562
<br>>
<br>> C 5.685966 9.596997 10.320851
<br>>
<br>> C 5.739402 7.215743 10.805363
<br>>
<br>> C 5.964099 9.925142 11.680732
<br>>
<br>> C 6.021101 7.567561 -0.219810
<br>>
<br>> C 6.077419 8.865204 0.256880
<br>>
<br>> H 5.681087 6.210422 10.470186
<br>>
<br>> H 6.041907 10.972137 11.967768
<br>>
<br>> H 6.360533 6.770257 0.483199
<br>>
<br>> H 6.339262 9.044673 1.289508
<br>>
<br>> H 5.779937 8.556020 8.033497
<br>>
<br>> H 5.545422 11.461671 9.942361
<br>>
<br>> O 11.627035 7.125340 1.535737
<br>>
<br>> O 0.943133 4.911325 1.359164
<br>>
<br>> C 11.481482 6.181374 0.520473
<br>>
<br>> C 0.024558 5.114847 0.442646
<br>>
<br>> C 10.572051 6.448020 11.821555
<br>>
<br>> C -0.014593 4.237492 11.700148
<br>>
<br>> C 10.548266 5.671999 10.694742
<br>>
<br>> C 11.447713 4.559988 10.670095
<br>>
<br>> H 9.851900 7.295578 11.917698
<br>>
<br>> H 0.467113 3.312442 11.703180
<br>>
<br>> H 10.015331 5.819065 9.799571
<br>>
<br>> H 11.262793 3.827837 9.906106
<br>>
<br>> H 0.179761 7.089382 1.849795
<br>>
<br>> H 1.141839 5.851285 1.702068
<br>>
<br>> &END COORD
<br>>
<br>> &KIND C
<br>>
<br>> BASIS_SET DZVP-MOLOPT-SR-GTH
<br>>
<br>> POTENTIAL GTH-BLYP-q4
<br>>
<br>> &END KIND
<br>>
<br>> &KIND O
<br>>
<br>> BASIS_SET DZVP-MOLOPT-SR-GTH
<br>>
<br>> POTENTIAL GTH-BLYP-q6
<br>>
<br>> &END KIND
<br>>
<br>> &KIND N
<br>>
<br>> BASIS_SET DZVP-MOLOPT-SR-GTH
<br>>
<br>> POTENTIAL GTH-BLYP-q5
<br>>
<br>> &END KIND
<br>>
<br>> &KIND H
<br>>
<br>> BASIS_SET DZVP-MOLOPT-SR-GTH
<br>>
<br>> POTENTIAL GTH-BLYP-q1
<br>>
<br>> &END KIND
<br>>
<br>> &KIND Cl
<br>>
<br>> BASIS_SET DZVP-MOLOPT-SR-GTH
<br>>
<br>> POTENTIAL GTH-BLYP-q7
<br>>
<br>> &END KIND
<br>>
<br>> &END SUBSYS
<br>>
<br>> &END FORCE_EVAL
<br>>
<br>>
<br>>
<br>>
<br>>
<br>>
<br>>
<br>> --
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<br></blockquote></div></blockquote></div>