[CP2K-user] Convergence of hybrid functional calculations
Travis
polla... at gmail.com
Wed Aug 21 15:06:04 UTC 2019
Hi,
One idea: try a larger ENERGY_GAP for the FULL_KINETIC preconditioner, say
0.2 au. Or set to a negative value for CP2K to pick an appropriate value.
Or just increase the number of SCF cycles you allow. It looks like the
calculation is converging quickly in the first loop.
-T
On Wednesday, August 21, 2019 at 11:54:54 AM UTC-3, Xiaoming Wang wrote:
>
> Hello,
>
> I'm trying to calculated the triplet excited state of NaCl (periodic) with
> PBE0. Before doing
> that I first converged it with PBE, which was very easy for the
> convergence. Then I
> turned on PBE0 which reads the PBE converged wfn. At the first few steps,
> the
> energy change did get reduced but then it increased and the SCF became
> unstable.
> I played with the parameter linesearch, but it didn't help. Could anyone
> please
> give me some suggestions? Note that the ground state is fine with PBE0.
>
>
> Here is my input:
> -------------------------------------
> &GLOBAL
> PROJECT_NAME NaCl
> RUN_TYPE GEO_OPT
> PRINT_LEVEL MEDIUM
> &END GLOBAL
> &FORCE_EVAL
> METHOD QS
> &DFT
> BASIS_SET_FILE_NAME GTH_BASIS_SETS
> POTENTIAL_FILE_NAME GTH_POTENTIALS
> WFN_RESTART_FILE_NAME NaCl-RESTART.wfn
> UKS
> MULTIP 3
> &QS
> EPS_PGF_ORB 1.0e-12
> &END
> &MGRID
> CUTOFF 1400
> REL_CUTOFF 40
> &END MGRID
> &XC
> &XC_FUNCTIONAL PBE
> &PBE
> SCALE_X 0.564
> SCALE_C 1.0
> &END
> &END XC_FUNCTIONAL
> &HF
> FRACTION 0.436
> &MEMORY
> MAX_MEMORY 2600
> &END
> &SCREENING
> EPS_SCHWARZ 1.0e-6
> SCREEN_ON_INITIAL_P TRUE
> &END
> &INTERACTION_POTENTIAL
> POTENTIAL_TYPE TRUNCATED
> CUTOFF_RADIUS 6.0
> T_C_G_DATA t_c_g.dat
> &END
> &END
> &END XC
> &SCF
> MAX_SCF 20
> EPS_SCF 1.0e-6
> SCF_GUESS RESTART
> &OT
> ROTATION
> PRECONDITIONER FULL_KINETIC
> ENERGY_GAP 0.001
> &END OT
> &OUTER_SCF
> EPS_SCF 1.0e-6
> MAX_SCF 30
> &END OUTER_SCF
> &END SCF
> &END DFT
> &SUBSYS
> &CELL
> ABC [angstrom] 16.92 16.92 16.92
> ALPHA_BETA_GAMMA [deg] 90 90 90
> PERIODIC XYZ
> SYMMETRY CUBIC
> &END CELL
> &TOPOLOGY
> COORD_FILE_FORMAT XYZ
> COORD_FILE_NAME nacl.xyz
> &END TOPOLOGY
> &KIND Na
> ELEMENT Na
> BASIS_SET DZVP-GTH
> POTENTIAL GTH-PBE-q9
> &END KIND
> &KIND Cl
> ELEMENT Cl
> BASIS_SET DZVP-GTH
> POTENTIAL GTH-PBE-q7
> &END KIND
> &END SUBSYS
> &END FORCE_EVAL
> --------------------------------------
>
>
> The output looks like:
>
> ----------------------------------- OT
> ---------------------------------------
> ----------------------------------- OT
> ---------------------------------------
> 1 OT CG 0.15E+00 481.3 0.00112441 -6724.7524787206
> -6.72E+03
> 2 OT LS 0.10E+00 10.7 -6724.8822106857
> 3 OT CG 0.10E+00 9.5 0.00050715 -6724.9031842435
> -1.51E-01
> 4 OT LS 0.19E+00 8.7 -6724.9536990492
> 5 OT CG 0.19E+00 9.4 0.00037942 -6724.9681273512
> -6.49E-02
> 6 OT LS 0.99E-01 8.8 -6724.9693724201
> 7 OT CG 0.99E-01 10.4 0.00020992 -6724.9865892317
> -1.85E-02
> 8 OT LS 0.13E+00 8.8 -6724.9935640889
> 9 OT CG 0.13E+00 9.4 0.00014250 -6724.9940187729
> -7.43E-03
> 10 OT LS 0.95E-01 8.7 -6724.9960612217
> 11 OT CG 0.95E-01 9.3 0.00006184 -6724.9964317459
> -2.41E-03
> 12 OT LS 0.12E+00 8.6 -6724.9969767721
> 13 OT CG 0.12E+00 9.3 0.00003237 -6724.9969977602
> -5.66E-04
> 14 OT LS 0.10E+00 8.6 -6724.9971327130
> 15 OT CG 0.10E+00 11.9 0.00001849 -6724.9971350991
> -1.37E-04
> 16 OT LS 0.79E-01 8.6 -6724.9971656124
> 17 OT CG 0.79E-01 9.6 0.00001222 -6724.9971690250
> -3.39E-05
> 18 OT LS 0.89E-01 8.6 -6724.9971855970
> 19 OT CG 0.89E-01 9.9 0.00000761 -6724.9971858334
> -1.68E-05
> 20 OT LS 0.10E+00 9.0 -6724.9971931351
> ----------------------------------- OT
> ---------------------------------------
> ----------------------------------- OT
> ---------------------------------------
> 1 OT CG 0.15E+00 19.9 0.00000498 -6724.9971932398
> -7.41E-06
> 2 OT LS 0.82E-01 8.6 -6724.9971940802
> 3 OT CG 0.82E-01 10.4 0.00000357 -6724.9971958172
> -2.58E-06
> 4 OT LS 0.14E+00 8.7 -6724.9971976975
> 5 OT CG 0.14E+00 9.3 0.00000335 -6724.9971981030
> -2.29E-06
> 6 OT LS 0.12E+00 8.6 -6724.9971997017
> 7 OT CG 0.12E+00 9.3 0.00000370 -6724.9971997739
> -1.67E-06
> 8 OT LS 0.20E+00 8.6 -6724.9972026529
> 9 OT CG 0.20E+00 9.3 0.00000494 -6724.9972032479
> -3.47E-06
> 10 OT LS 0.80E+00 8.8 -6724.9972140706
> 11 OT CG 0.80E+00 9.4 0.00002733 -6724.9972231506
> -1.99E-05
> 12 OT LS 0.80E-02 8.6 -6719.9157164774
> 13 OT CG 0.80E-02 9.9 0.00003368 -6724.9972303521
> -7.20E-06
> 14 OT LS 0.32E-01 9.2 -6724.9972548138
> 15 OT CG 0.32E-01 11.2 0.00003227 -6724.9973282204
> -9.79E-05
> 16 OT LS 0.13E+00 9.1 -6724.9974072677
> 17 OT CG 0.13E+00 9.5 0.00003061 -6724.9975608855
> -2.33E-04
> 18 OT LS 0.51E+00 8.6 -6724.9978925811
> 19 OT CG 0.51E+00 9.6 0.00011176 -6724.9983575397
> -7.97E-04
> 20 OT LS 0.51E-02 8.6 -6721.4964318477
> ----------------------------------- OT
> ---------------------------------------
> ----------------------------------- OT
> ---------------------------------------
> 1 OT CG 0.15E+00 20.9 0.00011858 -6724.9985172669
> -1.60E-04
> 2 OT LS 0.58E-01 11.2 -6724.9970073738
> 3 OT CG 0.58E-01 10.4 0.00007331 -6724.9995517536
> -1.03E-03
> 4 OT LS 0.23E+00 8.6 -6725.0003094891
> 5 OT CG 0.23E+00 9.4 0.00015204 -6725.0023016465
> -2.75E-03
> 6 OT LS 0.93E+00 9.5 -6725.0650303038
> 7 OT CG 0.93E+00 9.4 0.02493217 -6725.3018557157
> -3.00E-01
> 8 OT LS 0.10E+00 8.9 -1644.0225625088
> 9 OT CG 0.10E+00 9.6 0.92198116 -6517.7744998942
> 2.08E+02
> 10 OT LS 0.51E-01 8.9 19923.6570264501
> 11 OT CG 0.51E-01 9.4 15.11620648 19207.4345007054
> 2.57E+04
> 12 OT LS 0.26E-01 8.8 -7017.2896076309
> 13 OT CG 0.26E-01 9.6 4.17007861 4801.8591626626
> -1.44E+04
> 14 OT LS 0.13E-01 8.7 2811.8906869280
> 15 OT CG 0.13E-01 9.8 3.07766039 -3579.5472107880
> -8.38E+03
> 16 OT LS 0.65E-02 8.7 -4615.7291252627
> 17 OT CG 0.65E-02 9.4 4.95384759 -11738.7814456775
> -8.16E+03
> 18 OT LS 0.31E-02 8.7 261.6526649662
> 19 OT CG 0.31E-02 9.8 3.45312508 -3253.3909721757
> 8.49E+03
> 20 OT LS 0.17E-02 8.8 -13571.9973535297
> ----------------------------------- OT
> ---------------------------------------
> ----------------------------------- OT
> ---------------------------------------
> 1 OT CG 0.15E+00 19.1 11.57459733 -10059.0070566359
> -6.81E+03
> 2 OT LS 0.75E-01 8.9 9274.4374295033
> 3 OT CG 0.75E-01 9.8 8.16592421 5288.7904699808
> 1.53E+04
> 4 OT LS 0.37E-01 8.7 12320.0027679343
> 5 OT CG 0.37E-01 9.7 13.27037877 9266.8771057051
> 3.98E+03
> 6 OT LS 0.19E-01 8.9 6292.7883553971
> 7 OT CG 0.19E-01 9.5 10.25590581 11708.0244255459
> 2.44E+03
> 8 OT LS 0.94E-02 8.8 11969.1303873198
> 9 OT CG 0.94E-02 9.5 13.22020338 17264.1530590901
> 5.56E+03
> 10 OT LS 0.47E-02 9.3 440.1385496819
> 11 OT CG 0.47E-02 10.5 10.84986418 1809.1987721011
> -1.55E+04
> 12 OT LS 0.24E-02 8.7 -9010.1102604209
> 13 OT CG 0.24E-02 9.5 11.14977863 -8860.5442546787
> -1.07E+04
> 14 OT LS 0.12E-02 8.7 -17904.0400126385
> 15 OT CG 0.12E-02 9.6 13.08504532 -21173.4656772499
> -1.23E+04
> 16 OT LS 0.61E-03 8.8 -36955.6087684838
> 17 OT CG 0.61E-03 9.5 15.21462847 -86265.6674597911
> -6.51E+04
> 18 OT LS 0.45E-03 8.8 -201257.6097701387
> 19 OT CG 0.45E-03 10.0 21.70841463 -231606.6519578753
> -1.45E+05
> 20 OT LS 0.18E-03 8.7 -126318.8335739620
> ----------------------------------- OT
> ---------------------------------------
> ----------------------------------- OT
> ---------------------------------------
> 1 OT CG 0.15E+00 19.0 55.01598291 -303091.2201183116
> -7.15E+04
> 2 OT LS 0.75E-01 8.8 -13827.5476754934
> 3 OT CG 0.75E-01 9.4 29.19643290 -21191.3568458254
> 2.82E+05
> 4 OT LS 0.37E-01 9.3 6164.3280063715
> 5 OT CG 0.37E-01 9.7 18.27946898 9663.1892847422
> 3.09E+04
> 6 OT LS 0.19E-01 8.7 17637.0905403182
> 7 OT CG 0.19E-01 9.5 25.80109603 -41.8555446096
> -9.71E+03
> 8 OT LS 0.94E-02 9.4 15111.7311860815
> 9 OT CG 0.94E-02 9.6 17.80296834 5504.6103891014
> 5.55E+03
> 10 OT LS 0.47E-02 8.7 -9120.3095962266
> 11 OT CG 0.47E-02 10.8 29.57256729 -17272.8718501564
> -2.28E+04
> 12 OT LS 0.23E-02 8.9 256.9190714106
> 13 OT CG 0.23E-02 10.1 23.61896943 -10444.4799316907
> 6.83E+03
> 14 OT LS 0.12E-02 8.8 -2175.0933798563
> 15 OT CG 0.12E-02 9.5 33.28645147 -28306.3546421646
> -1.79E+04
> 16 OT LS 0.58E-03 8.7 -23361.9564416575
> 17 OT CG 0.58E-03 9.5 36.75975855 -45218.3529601046
> -1.69E+04
> 18 OT LS 0.29E-03 8.7 -21344.1126797873
> 19 OT CG 0.29E-03 11.1 40.63940778 -57044.7171713477
> -1.18E+04
> 20 OT LS 0.15E-03 10.6 -64095.2470229323
> ----------------------------------- OT
> ---------------------------------------
> ----------------------------------- OT
> ---------------------------------------
> 1 OT CG 0.15E+00 20.7 32.84827439 -43530.6779987434
> 1.35E+04
> 2 OT LS 0.75E-01 8.7 -4247.1169918793
> 3 OT CG 0.75E-01 9.6 12.84651021 13454.1961742462
> 5.70E+04
> 4 OT LS 0.38E-01 8.7 5878.8972648354
> 5 OT CG 0.38E-01 9.5 14.40359958 24491.3537461535
> 1.10E+04
> 6 OT LS 0.19E-01 8.8 16982.3569638412
> 7 OT CG 0.19E-01 9.6 14.04116608 15809.4731631853
> -8.68E+03
> 8 OT LS 0.94E-02 8.7 13274.6176720042
> 9 OT CG 0.94E-02 9.5 10.55498077 16620.7477467228
> 8.11E+02
> 10 OT LS 0.47E-02 8.8 21262.0329072758
> 11 OT CG 0.47E-02 9.5 11.24417203 7647.3114578911
> -8.97E+03
> 12 OT LS 0.24E-02 8.7 -4620.9801941348
> 13 OT CG 0.24E-02 9.6 11.17450752 5735.9160154671
> -1.91E+03
> 14 OT LS 0.12E-02 8.8 16595.3419511277
> 15 OT CG 0.12E-02 9.7 12.73350407 6615.4770773492
> 8.80E+02
> 16 OT LS 0.60E-03 9.5 -4858.4905921913
> 17 OT CG 0.60E-03 9.5 17.06614684 -18505.1698092462
> -2.51E+04
> 18 OT LS 0.30E-03 8.8 -16510.5257354469
> 19 OT CG 0.30E-03 9.6 18.67317161 -29837.5115044920
> -1.13E+04
> 20 OT LS 0.17E-03 9.2 -50810.1240964150
> ----------------------------------- OT
> ---------------------------------------
> ----------------------------------- OT
> ---------------------------------------
> 1 OT CG 0.15E+00 20.0 34.18087037 -63880.3275551089
> -3.40E+04
> 2 OT LS 0.75E-01 8.7 11102.7951818560
> 3 OT CG 0.75E-01 9.5 16.97013324 13010.6911438830
> 7.69E+04
> 4 OT LS 0.37E-01 8.7 10218.7000499332
> 5 OT CG 0.37E-01 9.4 19.11439483 6738.0975872246
> -6.27E+03
> 6 OT LS 0.19E-01 8.7 2152.9985606293
> 7 OT CG 0.19E-01 9.4 14.10386426 16124.4792234045
> 9.39E+03
> 8 OT LS 0.94E-02 8.7 18622.9809378102
> 9 OT CG 0.94E-02 9.7 13.38733054 8907.9612812769
> -7.22E+03
> 10 OT LS 0.47E-02 9.1 -4385.7333658927
> 11 OT CG 0.47E-02 9.5 11.32659887 9083.0094899231
> 1.75E+02
> 12 OT LS 0.24E-02 8.8 8983.6293872184
> 13 OT CG 0.24E-02 10.4 15.48570175 17690.7307290363
> 8.61E+03
> 14 OT LS 0.12E-02 8.6 4424.0861120781
> 15 OT CG 0.12E-02 9.4 11.26570480 603.3675243938
> -1.71E+04
> 16 OT LS 0.62E-03 8.8 -17841.3731696137
> 17 OT CG 0.62E-03 9.4 20.46730835 -31698.4623769681
> -3.23E+04
> 18 OT LS 0.30E-03 8.7 -2859.9254300738
> 19 OT CG 0.30E-03 9.8 17.59724609 -26266.0262651212
> 5.43E+03
> 20 OT LS 0.16E-03 8.7 -35171.6615426007
> ----------------------------------- OT
> ---------------------------------------
> ----------------------------------- OT
> ---------------------------------------
> 1 OT CG 0.15E+00 18.8 28.51774691 -19444.1649483434
> 6.82E+03
> 2 OT LS 0.75E-01 8.8 9938.4525663009
> 3 OT CG 0.75E-01 9.6 15.56335740 8592.0250900205
> 2.80E+04
> 4 OT LS 0.37E-01 9.7 27297.6406004072
> 5 OT CG 0.37E-01 12.3 13.00581731 14538.8489607548
> 5.95E+03
> 6 OT LS 0.19E-01 9.0 9240.2545515611
> 7 OT CG 0.19E-01 10.0 10.04884641 7678.6463566507
> -6.86E+03
> 8 OT LS 0.94E-02 9.0 11768.1012889820
> 9 OT CG 0.94E-02 11.3 10.89504631 22910.2942034982
> 1.52E+04
> 10 OT LS 0.47E-02 8.8 12342.8113540155
> 11 OT CG 0.47E-02 10.2 11.85566599 9817.1022867433
> -1.31E+04
> 12 OT LS 0.23E-02 8.7 10185.2530345840
> 13 OT CG 0.23E-02 9.6 12.00432884 9270.9870259300
> -5.46E+02
> 14 OT LS 0.12E-02 8.8 2126.1795722368
> 15 OT CG 0.12E-02 9.7 13.14795746 -2787.4974878007
> -1.21E+04
> 16 OT LS 0.60E-03 10.6 -6460.3154775535
> 17 OT CG 0.60E-03 9.6 14.74505818 -7132.9476831047
> -4.35E+03
> 18 OT LS 0.30E-03 8.9 -11225.7389275530
> 19 OT CG 0.30E-03 9.5 18.14553940 -38155.2733585050
> -3.10E+04
>
> --------------------------------------
>
> Best,
> Xiaoming Wang
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190821/513e63af/attachment.htm>
More information about the CP2K-user
mailing list