[CP2K-user] Convergence of hybrid functional calculations
Xiaoming Wang
wxia... at gmail.com
Wed Aug 21 14:54:54 UTC 2019
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
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