<div dir="ltr">Hello,<div><br></div><div>I'm trying to calculated the triplet excited state of NaCl (periodic) with PBE0. Before doing</div><div>that I first converged it with PBE, which was very easy for the convergence. Then I</div><div>turned on PBE0 which reads the PBE converged wfn. At the first few steps, the </div><div>energy change did get reduced but then it increased and the SCF became unstable.</div><div>I played with the parameter linesearch, but it didn't help. Could anyone please</div><div>give me some suggestions? Note that the ground state is fine with PBE0.</div><div><br></div><div><br></div><div>Here is my input:</div><div>-------------------------------------</div><div><div>&GLOBAL</div><div> PROJECT_NAME NaCl</div><div> RUN_TYPE GEO_OPT</div><div> PRINT_LEVEL MEDIUM</div><div>&END GLOBAL</div><div>&FORCE_EVAL</div><div> METHOD QS</div><div> &DFT</div><div> BASIS_SET_FILE_NAME GTH_BASIS_SETS</div><div> POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div> WFN_RESTART_FILE_NAME NaCl-RESTART.wfn</div><div> UKS</div><div> MULTIP 3</div><div> &QS</div><div> EPS_PGF_ORB 1.0e-12</div><div> &END</div><div> &MGRID</div><div> CUTOFF 1400</div><div> REL_CUTOFF 40</div><div> &END MGRID</div><div> &XC</div><div> &XC_FUNCTIONAL PBE</div><div> &PBE</div><div> SCALE_X 0.564</div><div> SCALE_C 1.0</div><div> &END</div><div> &END XC_FUNCTIONAL</div><div> &HF</div><div> FRACTION 0.436</div><div> &MEMORY</div><div> MAX_MEMORY 2600</div><div> &END</div><div> &SCREENING</div><div> EPS_SCHWARZ 1.0e-6</div><div> SCREEN_ON_INITIAL_P TRUE</div><div> &END</div><div> &INTERACTION_POTENTIAL</div><div> POTENTIAL_TYPE TRUNCATED</div><div> CUTOFF_RADIUS 6.0</div><div> T_C_G_DATA t_c_g.dat</div><div> &END</div><div> &END</div><div> &END XC</div><div> &SCF</div><div> MAX_SCF 20</div><div> EPS_SCF 1.0e-6</div><div> SCF_GUESS RESTART</div><div> &OT</div><div> ROTATION</div><div> PRECONDITIONER FULL_KINETIC</div><div> ENERGY_GAP 0.001</div><div> &END OT</div><div> &OUTER_SCF</div><div> EPS_SCF 1.0e-6</div><div> MAX_SCF 30</div><div> &END OUTER_SCF</div><div> &END SCF</div><div> &END DFT</div><div> &SUBSYS</div><div> &CELL</div><div> ABC [angstrom] 16.92 16.92 16.92</div><div> ALPHA_BETA_GAMMA [deg] 90 90 90</div><div> PERIODIC XYZ</div><div> SYMMETRY CUBIC</div><div> &END CELL</div><div> &TOPOLOGY</div><div> COORD_FILE_FORMAT XYZ</div><div> COORD_FILE_NAME nacl.xyz</div><div> &END TOPOLOGY</div><div> &KIND Na</div><div> ELEMENT Na</div><div> BASIS_SET DZVP-GTH</div><div> POTENTIAL GTH-PBE-q9</div><div> &END KIND</div><div> &KIND Cl</div><div> ELEMENT Cl</div><div> BASIS_SET DZVP-GTH</div><div> POTENTIAL GTH-PBE-q7</div><div> &END KIND</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div></div><div>--------------------------------------</div><div><br></div><div><br></div><div>The output looks like:</div><div><br></div><div><div> ----------------------------------- OT ---------------------------------------</div><div> ----------------------------------- OT ---------------------------------------</div><div> 1 OT CG 0.15E+00 481.3 0.00112441 -6724.7524787206 -6.72E+03</div><div> 2 OT LS 0.10E+00 10.7 -6724.8822106857</div><div> 3 OT CG 0.10E+00 9.5 0.00050715 -6724.9031842435 -1.51E-01</div><div> 4 OT LS 0.19E+00 8.7 -6724.9536990492</div><div> 5 OT CG 0.19E+00 9.4 0.00037942 -6724.9681273512 -6.49E-02</div><div> 6 OT LS 0.99E-01 8.8 -6724.9693724201</div><div> 7 OT CG 0.99E-01 10.4 0.00020992 -6724.9865892317 -1.85E-02</div><div> 8 OT LS 0.13E+00 8.8 -6724.9935640889</div><div> 9 OT CG 0.13E+00 9.4 0.00014250 -6724.9940187729 -7.43E-03</div><div> 10 OT LS 0.95E-01 8.7 -6724.9960612217</div><div> 11 OT CG 0.95E-01 9.3 0.00006184 -6724.9964317459 -2.41E-03</div><div> 12 OT LS 0.12E+00 8.6 -6724.9969767721</div><div> 13 OT CG 0.12E+00 9.3 0.00003237 -6724.9969977602 -5.66E-04</div><div> 14 OT LS 0.10E+00 8.6 -6724.9971327130</div><div> 15 OT CG 0.10E+00 11.9 0.00001849 -6724.9971350991 -1.37E-04</div><div> 16 OT LS 0.79E-01 8.6 -6724.9971656124</div><div> 17 OT CG 0.79E-01 9.6 0.00001222 -6724.9971690250 -3.39E-05</div><div> 18 OT LS 0.89E-01 8.6 -6724.9971855970</div><div> 19 OT CG 0.89E-01 9.9 0.00000761 -6724.9971858334 -1.68E-05</div><div> 20 OT LS 0.10E+00 9.0 -6724.9971931351</div><div> ----------------------------------- OT ---------------------------------------</div><div> ----------------------------------- OT ---------------------------------------</div><div> 1 OT CG 0.15E+00 19.9 0.00000498 -6724.9971932398 -7.41E-06</div><div> 2 OT LS 0.82E-01 8.6 -6724.9971940802</div><div> 3 OT CG 0.82E-01 10.4 0.00000357 -6724.9971958172 -2.58E-06</div><div> 4 OT LS 0.14E+00 8.7 -6724.9971976975</div><div> 5 OT CG 0.14E+00 9.3 0.00000335 -6724.9971981030 -2.29E-06</div><div> 6 OT LS 0.12E+00 8.6 -6724.9971997017</div><div> 7 OT CG 0.12E+00 9.3 0.00000370 -6724.9971997739 -1.67E-06</div><div> 8 OT LS 0.20E+00 8.6 -6724.9972026529</div><div> 9 OT CG 0.20E+00 9.3 0.00000494 -6724.9972032479 -3.47E-06</div><div> 10 OT LS 0.80E+00 8.8 -6724.9972140706</div><div> 11 OT CG 0.80E+00 9.4 0.00002733 -6724.9972231506 -1.99E-05</div><div> 12 OT LS 0.80E-02 8.6 -6719.9157164774</div><div> 13 OT CG 0.80E-02 9.9 0.00003368 -6724.9972303521 -7.20E-06</div><div> 14 OT LS 0.32E-01 9.2 -6724.9972548138</div><div> 15 OT CG 0.32E-01 11.2 0.00003227 -6724.9973282204 -9.79E-05</div><div> 16 OT LS 0.13E+00 9.1 -6724.9974072677</div><div> 17 OT CG 0.13E+00 9.5 0.00003061 -6724.9975608855 -2.33E-04</div><div> 18 OT LS 0.51E+00 8.6 -6724.9978925811</div><div> 19 OT CG 0.51E+00 9.6 0.00011176 -6724.9983575397 -7.97E-04</div><div> 20 OT LS 0.51E-02 8.6 -6721.4964318477</div><div> ----------------------------------- OT ---------------------------------------</div><div> ----------------------------------- OT ---------------------------------------</div><div> 1 OT CG 0.15E+00 20.9 0.00011858 -6724.9985172669 -1.60E-04</div><div> 2 OT LS 0.58E-01 11.2 -6724.9970073738</div><div> 3 OT CG 0.58E-01 10.4 0.00007331 -6724.9995517536 -1.03E-03</div><div> 4 OT LS 0.23E+00 8.6 -6725.0003094891</div><div> 5 OT CG 0.23E+00 9.4 0.00015204 -6725.0023016465 -2.75E-03</div><div> 6 OT LS 0.93E+00 9.5 -6725.0650303038</div><div> 7 OT CG 0.93E+00 9.4 0.02493217 -6725.3018557157 -3.00E-01</div><div> 8 OT LS 0.10E+00 8.9 -1644.0225625088</div><div> 9 OT CG 0.10E+00 9.6 0.92198116 -6517.7744998942 2.08E+02</div><div> 10 OT LS 0.51E-01 8.9 19923.6570264501</div><div> 11 OT CG 0.51E-01 9.4 15.11620648 19207.4345007054 2.57E+04</div><div> 12 OT LS 0.26E-01 8.8 -7017.2896076309</div><div> 13 OT CG 0.26E-01 9.6 4.17007861 4801.8591626626 -1.44E+04</div><div> 14 OT LS 0.13E-01 8.7 2811.8906869280</div><div> 15 OT CG 0.13E-01 9.8 3.07766039 -3579.5472107880 -8.38E+03</div><div> 16 OT LS 0.65E-02 8.7 -4615.7291252627</div><div> 17 OT CG 0.65E-02 9.4 4.95384759 -11738.7814456775 -8.16E+03</div><div> 18 OT LS 0.31E-02 8.7 261.6526649662</div><div> 19 OT CG 0.31E-02 9.8 3.45312508 -3253.3909721757 8.49E+03</div><div> 20 OT LS 0.17E-02 8.8 -13571.9973535297</div><div> ----------------------------------- OT ---------------------------------------</div><div> ----------------------------------- OT ---------------------------------------</div><div> 1 OT CG 0.15E+00 19.1 11.57459733 -10059.0070566359 -6.81E+03</div><div> 2 OT LS 0.75E-01 8.9 9274.4374295033</div><div> 3 OT CG 0.75E-01 9.8 8.16592421 5288.7904699808 1.53E+04</div><div> 4 OT LS 0.37E-01 8.7 12320.0027679343</div><div> 5 OT CG 0.37E-01 9.7 13.27037877 9266.8771057051 3.98E+03</div><div> 6 OT LS 0.19E-01 8.9 6292.7883553971</div><div> 7 OT CG 0.19E-01 9.5 10.25590581 11708.0244255459 2.44E+03</div><div> 8 OT LS 0.94E-02 8.8 11969.1303873198</div><div> 9 OT CG 0.94E-02 9.5 13.22020338 17264.1530590901 5.56E+03</div><div> 10 OT LS 0.47E-02 9.3 440.1385496819</div><div> 11 OT CG 0.47E-02 10.5 10.84986418 1809.1987721011 -1.55E+04</div><div> 12 OT LS 0.24E-02 8.7 -9010.1102604209</div><div> 13 OT CG 0.24E-02 9.5 11.14977863 -8860.5442546787 -1.07E+04</div><div> 14 OT LS 0.12E-02 8.7 -17904.0400126385</div><div> 15 OT CG 0.12E-02 9.6 13.08504532 -21173.4656772499 -1.23E+04</div><div> 16 OT LS 0.61E-03 8.8 -36955.6087684838</div><div> 17 OT CG 0.61E-03 9.5 15.21462847 -86265.6674597911 -6.51E+04</div><div> 18 OT LS 0.45E-03 8.8 -201257.6097701387</div><div> 19 OT CG 0.45E-03 10.0 21.70841463 -231606.6519578753 -1.45E+05</div><div> 20 OT LS 0.18E-03 8.7 -126318.8335739620</div><div> ----------------------------------- OT ---------------------------------------</div><div> ----------------------------------- OT ---------------------------------------</div><div> 1 OT CG 0.15E+00 19.0 55.01598291 -303091.2201183116 -7.15E+04</div><div> 2 OT LS 0.75E-01 8.8 -13827.5476754934</div><div> 3 OT CG 0.75E-01 9.4 29.19643290 -21191.3568458254 2.82E+05</div><div> 4 OT LS 0.37E-01 9.3 6164.3280063715</div><div> 5 OT CG 0.37E-01 9.7 18.27946898 9663.1892847422 3.09E+04</div><div> 6 OT LS 0.19E-01 8.7 17637.0905403182</div><div> 7 OT CG 0.19E-01 9.5 25.80109603 -41.8555446096 -9.71E+03</div><div> 8 OT LS 0.94E-02 9.4 15111.7311860815</div><div> 9 OT CG 0.94E-02 9.6 17.80296834 5504.6103891014 5.55E+03</div><div> 10 OT LS 0.47E-02 8.7 -9120.3095962266</div><div> 11 OT CG 0.47E-02 10.8 29.57256729 -17272.8718501564 -2.28E+04</div><div> 12 OT LS 0.23E-02 8.9 256.9190714106</div><div> 13 OT CG 0.23E-02 10.1 23.61896943 -10444.4799316907 6.83E+03</div><div> 14 OT LS 0.12E-02 8.8 -2175.0933798563</div><div> 15 OT CG 0.12E-02 9.5 33.28645147 -28306.3546421646 -1.79E+04</div><div> 16 OT LS 0.58E-03 8.7 -23361.9564416575</div><div> 17 OT CG 0.58E-03 9.5 36.75975855 -45218.3529601046 -1.69E+04</div><div> 18 OT LS 0.29E-03 8.7 -21344.1126797873</div><div> 19 OT CG 0.29E-03 11.1 40.63940778 -57044.7171713477 -1.18E+04</div><div> 20 OT LS 0.15E-03 10.6 -64095.2470229323</div><div> ----------------------------------- OT ---------------------------------------</div><div> ----------------------------------- OT ---------------------------------------</div><div> 1 OT CG 0.15E+00 20.7 32.84827439 -43530.6779987434 1.35E+04</div><div> 2 OT LS 0.75E-01 8.7 -4247.1169918793</div><div> 3 OT CG 0.75E-01 9.6 12.84651021 13454.1961742462 5.70E+04</div><div> 4 OT LS 0.38E-01 8.7 5878.8972648354</div><div> 5 OT CG 0.38E-01 9.5 14.40359958 24491.3537461535 1.10E+04</div><div> 6 OT LS 0.19E-01 8.8 16982.3569638412</div><div> 7 OT CG 0.19E-01 9.6 14.04116608 15809.4731631853 -8.68E+03</div><div> 8 OT LS 0.94E-02 8.7 13274.6176720042</div><div> 9 OT CG 0.94E-02 9.5 10.55498077 16620.7477467228 8.11E+02</div><div> 10 OT LS 0.47E-02 8.8 21262.0329072758</div><div> 11 OT CG 0.47E-02 9.5 11.24417203 7647.3114578911 -8.97E+03</div><div> 12 OT LS 0.24E-02 8.7 -4620.9801941348</div><div> 13 OT CG 0.24E-02 9.6 11.17450752 5735.9160154671 -1.91E+03</div><div> 14 OT LS 0.12E-02 8.8 16595.3419511277</div><div> 15 OT CG 0.12E-02 9.7 12.73350407 6615.4770773492 8.80E+02</div><div> 16 OT LS 0.60E-03 9.5 -4858.4905921913</div><div> 17 OT CG 0.60E-03 9.5 17.06614684 -18505.1698092462 -2.51E+04</div><div> 18 OT LS 0.30E-03 8.8 -16510.5257354469</div><div> 19 OT CG 0.30E-03 9.6 18.67317161 -29837.5115044920 -1.13E+04</div><div> 20 OT LS 0.17E-03 9.2 -50810.1240964150</div><div> ----------------------------------- OT ---------------------------------------</div><div> ----------------------------------- OT ---------------------------------------</div><div> 1 OT CG 0.15E+00 20.0 34.18087037 -63880.3275551089 -3.40E+04</div><div> 2 OT LS 0.75E-01 8.7 11102.7951818560</div><div> 3 OT CG 0.75E-01 9.5 16.97013324 13010.6911438830 7.69E+04</div><div> 4 OT LS 0.37E-01 8.7 10218.7000499332</div><div> 5 OT CG 0.37E-01 9.4 19.11439483 6738.0975872246 -6.27E+03</div><div> 6 OT LS 0.19E-01 8.7 2152.9985606293</div><div> 7 OT CG 0.19E-01 9.4 14.10386426 16124.4792234045 9.39E+03</div><div> 8 OT LS 0.94E-02 8.7 18622.9809378102</div><div> 9 OT CG 0.94E-02 9.7 13.38733054 8907.9612812769 -7.22E+03</div><div> 10 OT LS 0.47E-02 9.1 -4385.7333658927</div><div> 11 OT CG 0.47E-02 9.5 11.32659887 9083.0094899231 1.75E+02</div><div> 12 OT LS 0.24E-02 8.8 8983.6293872184</div><div> 13 OT CG 0.24E-02 10.4 15.48570175 17690.7307290363 8.61E+03</div><div> 14 OT LS 0.12E-02 8.6 4424.0861120781</div><div> 15 OT CG 0.12E-02 9.4 11.26570480 603.3675243938 -1.71E+04</div><div> 16 OT LS 0.62E-03 8.8 -17841.3731696137</div><div> 17 OT CG 0.62E-03 9.4 20.46730835 -31698.4623769681 -3.23E+04</div><div> 18 OT LS 0.30E-03 8.7 -2859.9254300738</div><div> 19 OT CG 0.30E-03 9.8 17.59724609 -26266.0262651212 5.43E+03</div><div> 20 OT LS 0.16E-03 8.7 -35171.6615426007</div><div> ----------------------------------- OT ---------------------------------------</div><div> ----------------------------------- OT ---------------------------------------</div><div> 1 OT CG 0.15E+00 18.8 28.51774691 -19444.1649483434 6.82E+03</div><div> 2 OT LS 0.75E-01 8.8 9938.4525663009</div><div> 3 OT CG 0.75E-01 9.6 15.56335740 8592.0250900205 2.80E+04</div><div> 4 OT LS 0.37E-01 9.7 27297.6406004072</div><div> 5 OT CG 0.37E-01 12.3 13.00581731 14538.8489607548 5.95E+03</div><div> 6 OT LS 0.19E-01 9.0 9240.2545515611</div><div> 7 OT CG 0.19E-01 10.0 10.04884641 7678.6463566507 -6.86E+03</div><div> 8 OT LS 0.94E-02 9.0 11768.1012889820</div><div> 9 OT CG 0.94E-02 11.3 10.89504631 22910.2942034982 1.52E+04</div><div> 10 OT LS 0.47E-02 8.8 12342.8113540155</div><div> 11 OT CG 0.47E-02 10.2 11.85566599 9817.1022867433 -1.31E+04</div><div> 12 OT LS 0.23E-02 8.7 10185.2530345840</div><div> 13 OT CG 0.23E-02 9.6 12.00432884 9270.9870259300 -5.46E+02</div><div> 14 OT LS 0.12E-02 8.8 2126.1795722368</div><div> 15 OT CG 0.12E-02 9.7 13.14795746 -2787.4974878007 -1.21E+04</div><div> 16 OT LS 0.60E-03 10.6 -6460.3154775535</div><div> 17 OT CG 0.60E-03 9.6 14.74505818 -7132.9476831047 -4.35E+03</div><div> 18 OT LS 0.30E-03 8.9 -11225.7389275530</div><div> 19 OT CG 0.30E-03 9.5 18.14553940 -38155.2733585050 -3.10E+04</div></div><div><br></div><div>--------------------------------------</div><div><br></div><div>Best,</div><div>Xiaoming Wang</div></div>