[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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