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