[CP2K-user] [CP2K:12115] Convergence of hybrid functional calculations
hut... at chem.uzh.ch
hut... at chem.uzh.ch
Wed Aug 21 15:12:39 UTC 2019
Hi
looks to me to be a problem of numerical accuracy.
My first try would be to decrease EPS_SCHWARZ.
regards
Juerg
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------
-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Xiaoming Wang"
Sent by: cp... at googlegroups.com
Date: 08/21/2019 04:55PM
Subject: [CP2K:12115] Convergence of hybrid functional calculations
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
--
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/edbec7e2-062a-4b54-a511-84c1b07662a9%40googlegroups.com.
More information about the CP2K-user
mailing list