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

[Marcella Iannuzzi]

Dear Xiaoyu

As mentioned before, you can remove the section ATOM, and use the section 
XC%VDW_POTENTIAL
To improve the convergence try  the direct optimisation by OT instead of 
the diagonalization. 
SCF%OT

Kind regards
Marcella


On Monday, January 11, 2021 at 10:08:53 PM UTC+1 x... at nd.edu wrote:

> 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 
>> > 
>> > 
>> > 
>> > 
>> > 
>> > 
>> > 
>> > -- 
>> > You received this message because you are subscribed to the Google 
>> Groups "cp2k" group. 
>> > To unsubscribe from this group and stop receiving emails from it, send 
>> an email to cp... at googlegroups.com. 
>> > To view this discussion on the web visit 
>> https://groups.google.com/d/msgid/cp2k/90ce47cf-0ab5-44ba-9300-0ab78cc6cdd6n%40googlegroups.com. 
>>
>>
>
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