[CP2K-user] [CP2K:13910] SCF does not converge in charged system
Sun Geng
gengs... at gmail.com
Sat Sep 19 14:18:55 UTC 2020
Dear Haibei, Matthias and Anton,
Thank you very much for help.
Finally, Increasing the the smearing temperature from 300K to 1000K solved
the problem.
The first SCF step converged in 45 steps, and continues smoothly.
My target system is a ionic crystalline with large band gap.
I will also give some tests using Anton's suggestions by decreasing alpha
and will get you updated.
Best Regards,
Geng
在2020年9月18日星期五 UTC-7 上午3:26:00<Anton S. Lytvynenko> 写道：
> Dear Sun,
>
> 1. 157 is not an immense number, and your system seems to move toward
> convergence -- it is possible that you get your system converged just by
> keeping the program working.
>
> 2. Is it your first optimization step? The next ones should converge
> better. Even if SCF is not fully converged in the 1st step, it still can
> produce reasonable structure for the 2nd step which should converge better
> (sometimes it is the only method if your initial geometry is intrinsically
> poor).
>
> 3. Your energy mostly oscillates within 10-4 -- 10-5 Eh changing dE from +
> to - and vice versa. I would consider reducing ALPHA.
>
> 4. You told nothing about the nature of your system. E.g. if it is
> metallic phase, you can benefit from Kerker mixing with, say, BETA 1.5.
>
> Hope that helps.
>
> Yours,
>
> Anton
> 17.09.20 01:15, Sun Geng пише:
>
> Dear CP2K users,
>
> I am using CP2K to study a bulk system with +1 charge, and try to optimize
> the structure.
> here is the input:
>
> &FORCE_EVAL
> &DFT
> CHARGE 1
> UKS
> BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL
> BASIS_SET_FILE_NAME BASIS_MOLOPT
> BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT
> BASIS_SET_FILE_NAME BASIS_ADMM
> POTENTIAL_FILE_NAME GTH_POTENTIALS
> &MGRID
> CUTOFF 550
> REL_CUTOFF 50
> COMMENSURATE
> &END MGRID
> &QS
> EXTRAPOLATION PS
> EXTRAPOLATION_ORDER 3
> EPS_DEFAULT 1.0E-12
> MAP_CONSISTENT T
> &END QS
> &SCF
> SCF_GUESS RESTART
> EPS_SCF 1.0E-7
> MAX_SCF 300
> ADDED_MOS 100 100
> &DIAGONALIZATION
> ALGORITHM STANDARD
> &END DIAGONALIZATION
> &SMEAR ON
> METHOD FERMI_DIRAC
> ELECTRONIC_TEMPERATURE [K] 300
> &END SMEAR
> &MIXING
> METHOD BROYDEN_MIXING
> ALPHA 0.2
> BETA 1.5
> NBROYDEN 8
> &END MIXING
> &END SCF
> &XC
> &XC_FUNCTIONAL PBE
> &END XC_FUNCTIONAL
> &END XC
> &END DFT
> &SUBSYS
> &KIND H
> BASIS_SET DZVP-MOLOPT-SR-GTH-q1
> POTENTIAL GTH-PBE-q1
> &END KIND
> &KIND O
> BASIS_SET DZVP-MOLOPT-SR-GTH-q6
> POTENTIAL GTH-PBE-q6
> &END KIND
> &KIND W
> BASIS_SET DZVP-MOLOPT-SR-GTH-q14
> POTENTIAL GTH-PBE-q14
> &END KIND
> &KIND P
> BASIS_SET DZVP-MOLOPT-SR-GTH-q5
> POTENTIAL GTH-PBE-q5
> &END KIND
> &KIND Ag
> BASIS_SET DZVP-MOLOPT-SR-GTH-q11
> POTENTIAL GTH-PBE-q11
> &END KIND
> &CELL
> PERIODIC XYZ
> CELL_FILE_FORMAT CIF
> CELL_FILE_NAME optimized.cif
> &END CELL
> &TOPOLOGY
> COORD_FILE_FORMAT CIF
> COORD_FILE_NAME optimized.cif
> &END
> &END SUBSYS
> &END FORCE_EVAL
>
> and here is the output for SCF part:
>
> Spin 1
>
> Number of electrons:
> 446
> Number of occupied orbitals:
> 446
> Number of molecular orbitals:
> 546
>
> Spin 2
>
> Number of electrons:
> 445
> Number of occupied orbitals:
> 445
> Number of molecular orbitals:
> 545
>
> Number of orbital functions:
> 1840
> Number of independent orbital functions:
> 1840
>
> Extrapolation method: initial_guess
>
> *** WARNING in qs_initial_guess.F:280 :: User requested to restart the
> ***
> *** wavefunction from the file named: cp2k-RESTART.wfn. This file does
> ***
> *** not exist. Please check the existence of the file or change properly
> ***
> *** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues
> ***
> *** using ATOMIC GUESS.
> ***
>
>
>
> SCF WAVEFUNCTION OPTIMIZATION
>
> Step Update method Time Convergence Total energy
> Change
>
> ------------------------------------------------------------------------------
> 1 NoMix/Diag. 0.20E+00 29.2 0.89451076 -3162.6429026815
> -3.16E+03
> 2 Broy./Diag. 0.20E+00 42.7 0.06835387 -3049.3301192902
> 1.13E+02
> 3 Broy./Diag. 0.20E+00 40.9 0.13673666 -3118.6830929147
> -6.94E+01
> 4 Broy./Diag. 0.20E+00 35.7 0.06958362 -3172.9617597277
> -5.43E+01
> 5 Broy./Diag. 0.20E+00 45.9 0.09834453 -3156.7580584199
> 1.62E+01
> 6 Broy./Diag. 0.20E+00 40.6 0.08099131 -3158.2583063423
> -1.50E+00
> 7 Broy./Diag. 0.20E+00 32.1 0.03272365 -3157.4381248235
> 8.20E-01
> 8 Broy./Diag. 0.20E+00 36.5 0.01783385 -3156.7305115815
> 7.08E-01
> 9 Broy./Diag. 0.20E+00 34.8 0.02118559 -3157.7282159160
> -9.98E-01
> 10 Broy./Diag. 0.20E+00 32.2 0.01011534 -3158.9127284866
> -1.18E+00
> 11 Broy./Diag. 0.20E+00 41.7 0.01396047 -3159.1191669326
> -2.06E-01
> 12 Broy./Diag. 0.20E+00 30.5 0.02559684 -3159.1783839356
> -5.92E-02
> 13 Broy./Diag. 0.20E+00 32.8 0.00532253 -3159.2177559710
> -3.94E-02
> 14 Broy./Diag. 0.20E+00 31.8 0.02180308 -3159.1717434947
> 4.60E-02
> 15 Broy./Diag. 0.20E+00 36.2 0.01648805 -3159.1430712622
> 2.87E-02
> 16 Broy./Diag. 0.20E+00 26.4 0.03447719 -3158.9593624648
> 1.84E-01
> 17 Broy./Diag. 0.20E+00 34.5 0.01780160 -3158.8442985597
> 1.15E-01
> 18 Broy./Diag. 0.20E+00 26.8 0.01657931 -3158.8923825923
> -4.81E-02
> 19 Broy./Diag. 0.20E+00 34.8 0.02037717 -3158.8916640827
> 7.19E-04
> 20 Broy./Diag. 0.20E+00 42.5 0.00485428 -3158.8961038765
> -4.44E-03
> 21 Broy./Diag. 0.20E+00 39.6 0.01150238 -3158.8792816504
> 1.68E-02
> 22 Broy./Diag. 0.20E+00 31.7 0.00418097 -3158.8345904231
> 4.47E-02
> 23 Broy./Diag. 0.20E+00 42.6 0.00868663 -3158.8200898050
> 1.45E-02
> 24 Broy./Diag. 0.20E+00 28.0 0.02012795 -3158.8361601235
> -1.61E-02
> 25 Broy./Diag. 0.20E+00 41.8 0.00273285 -3158.8696842529
> -3.35E-02
> 26 Broy./Diag. 0.20E+00 38.0 0.01834681 -3158.9169936183
> -4.73E-02
> 27 Broy./Diag. 0.20E+00 25.4 0.00390719 -3158.9254900262
> -8.50E-03
> 28 Broy./Diag. 0.20E+00 36.7 0.00732661 -3158.9313554692
> -5.87E-03
> 29 Broy./Diag. 0.20E+00 28.4 0.00944093 -3158.9309376819
> 4.18E-04
> 30 Broy./Diag. 0.20E+00 36.5 0.00575205 -3158.9309675431
> -2.99E-05
> 31 Broy./Diag. 0.20E+00 24.2 0.00694190 -3158.9348626028
> -3.90E-03
> 32 Broy./Diag. 0.20E+00 31.6 0.00379752 -3158.9366629862
> -1.80E-03
> 33 Broy./Diag. 0.20E+00 22.5 0.00774378 -3158.9435293508
> -6.87E-03
> 34 Broy./Diag. 0.20E+00 24.8 0.00951415 -3158.9464593354
> -2.93E-03
> 35 Broy./Diag. 0.20E+00 42.1 0.00751249 -3158.9376966328
> 8.76E-03
> 36 Broy./Diag. 0.20E+00 26.2 0.00199334 -3158.9353993219
> 2.30E-03
> 37 Broy./Diag. 0.20E+00 34.9 0.00427585 -3158.9336122741
> 1.79E-03
> 38 Broy./Diag. 0.20E+00 23.0 0.00193232 -3158.9300421729
> 3.57E-03
> 39 Broy./Diag. 0.20E+00 36.9 0.00141459 -3158.9253000238
> 4.74E-03
> 40 Broy./Diag. 0.20E+00 28.7 0.00308787 -3158.9259688644
> -6.69E-04
> 41 Broy./Diag. 0.20E+00 37.6 0.00099441 -3158.9283356817
> -2.37E-03
> 42 Broy./Diag. 0.20E+00 37.7 0.00086304 -3158.9295288981
> -1.19E-03
> 43 Broy./Diag. 0.20E+00 31.0 0.00233147 -3158.9321116185
> -2.58E-03
> 44 Broy./Diag. 0.20E+00 38.8 0.00282812 -3158.9332794477
> -1.17E-03
> 45 Broy./Diag. 0.20E+00 32.3 0.00179904 -3158.9355324522
> -2.25E-03
> 46 Broy./Diag. 0.20E+00 38.4 0.00070900 -3158.9356072233
> -7.48E-05
> 47 Broy./Diag. 0.20E+00 26.3 0.00178940 -3158.9359573955
> -3.50E-04
> 48 Broy./Diag. 0.20E+00 22.5 0.00148086 -3158.9358158944
> 1.42E-04
> 49 Broy./Diag. 0.20E+00 22.6 0.00133155 -3158.9361011237
> -2.85E-04
> 50 Broy./Diag. 0.20E+00 22.4 0.00108193 -3158.9353836539
> 7.17E-04
> 51 Broy./Diag. 0.20E+00 22.5 0.00475385 -3158.9365929745
> -1.21E-03
> 52 Broy./Diag. 0.20E+00 22.5 0.00101417 -3158.9414298715
> -4.84E-03
> 53 Broy./Diag. 0.20E+00 22.5 0.00074742 -3158.9408986224
> 5.31E-04
> 54 Broy./Diag. 0.20E+00 37.2 0.00160292 -3158.9399250202
> 9.74E-04
> 55 Broy./Diag. 0.20E+00 35.0 0.00180981 -3158.9389882830
> 9.37E-04
> 56 Broy./Diag. 0.20E+00 34.1 0.00101710 -3158.9389977636
> -9.48E-06
> 57 Broy./Diag. 0.20E+00 23.0 0.00114587 -3158.9392492436
> -2.51E-04
> 58 Broy./Diag. 0.20E+00 37.8 0.00220519 -3158.9387605750
> 4.89E-04
> 59 Broy./Diag. 0.20E+00 30.4 0.00032853 -3158.9385569682
> 2.04E-04
> 60 Broy./Diag. 0.20E+00 29.3 0.00205265 -3158.9386583532
> -1.01E-04
> 61 Broy./Diag. 0.20E+00 27.8 0.00139873 -3158.9383562600
> 3.02E-04
> 62 Broy./Diag. 0.20E+00 38.4 0.00024160 -3158.9390152530
> -6.59E-04
> 63 Broy./Diag. 0.20E+00 28.3 0.00573947 -3158.9396907479
> -6.75E-04
> 64 Broy./Diag. 0.20E+00 38.1 0.00196458 -3158.9410245046
> -1.33E-03
> 65 Broy./Diag. 0.20E+00 45.2 0.00179614 -3158.9411543337
> -1.30E-04
> 66 Broy./Diag. 0.20E+00 29.7 0.00452601 -3158.9414841380
> -3.30E-04
> 67 Broy./Diag. 0.20E+00 35.4 0.00172292 -3158.9413898840
> 9.43E-05
> 68 Broy./Diag. 0.20E+00 37.1 0.00326630 -3158.9409273881
> 4.62E-04
> 69 Broy./Diag. 0.20E+00 45.2 0.00217994 -3158.9412881453
> -3.61E-04
> 70 Broy./Diag. 0.20E+00 40.6 0.00177248 -3158.9411038537
> 1.84E-04
> 71 Broy./Diag. 0.20E+00 40.5 0.00556252 -3158.9403155792
> 7.88E-04
> 72 Broy./Diag. 0.20E+00 38.5 0.00065509 -3158.9381473872
> 2.17E-03
> 73 Broy./Diag. 0.20E+00 32.8 0.00070470 -3158.9382797518
> -1.32E-04
> 74 Broy./Diag. 0.20E+00 44.3 0.00147190 -3158.9383945291
> -1.15E-04
> 75 Broy./Diag. 0.20E+00 32.6 0.00209594 -3158.9378160701
> 5.78E-04
> 76 Broy./Diag. 0.20E+00 42.1 0.00063422 -3158.9378127379
> 3.33E-06
> 77 Broy./Diag. 0.20E+00 38.5 0.00354342 -3158.9377893967
> 2.33E-05
> 78 Broy./Diag. 0.20E+00 22.4 0.00249106 -3158.9395472286
> -1.76E-03
> 79 Broy./Diag. 0.20E+00 41.5 0.00199009 -3158.9386306696
> 9.17E-04
> 80 Broy./Diag. 0.20E+00 44.9 0.00133807 -3158.9383378799
> 2.93E-04
> 81 Broy./Diag. 0.20E+00 44.5 0.00165782 -3158.9382333617
> 1.05E-04
> 82 Broy./Diag. 0.20E+00 32.9 0.00047526 -3158.9388671865
> -6.34E-04
> 83 Broy./Diag. 0.20E+00 42.9 0.00048036 -3158.9385637254
> 3.03E-04
> 84 Broy./Diag. 0.20E+00 45.5 0.00107296 -3158.9386852294
> -1.22E-04
> 85 Broy./Diag. 0.20E+00 41.7 0.00142251 -3158.9383795982
> 3.06E-04
> 86 Broy./Diag. 0.20E+00 42.1 0.00082982 -3158.9382992687
> 8.03E-05
> 87 Broy./Diag. 0.20E+00 32.3 0.00130730 -3158.9378720570
> 4.27E-04
> 88 Broy./Diag. 0.20E+00 43.4 0.00160192 -3158.9379381501
> -6.61E-05
> 89 Broy./Diag. 0.20E+00 44.9 0.00200376 -3158.9369819375
> 9.56E-04
> 90 Broy./Diag. 0.20E+00 48.4 0.00030780 -3158.9372356839
> -2.54E-04
> 91 Broy./Diag. 0.20E+00 39.3 0.00041707 -3158.9377762720
> -5.41E-04
> 92 Broy./Diag. 0.20E+00 40.1 0.00058788 -3158.9372819846
> 4.94E-04
> 93 Broy./Diag. 0.20E+00 40.5 0.00136910 -3158.9371474170
> 1.35E-04
> 94 Broy./Diag. 0.20E+00 39.8 0.00016182 -3158.9367337407
> 4.14E-04
> 95 Broy./Diag. 0.20E+00 26.6 0.00238628 -3158.9369656511
> -2.32E-04
> 96 Broy./Diag. 0.20E+00 43.7 0.00116006 -3158.9373876912
> -4.22E-04
> 97 Broy./Diag. 0.20E+00 45.1 0.00207758 -3158.9368022064
> 5.85E-04
> 98 Broy./Diag. 0.20E+00 43.6 0.00079290 -3158.9364548934
> 3.47E-04
> 99 Broy./Diag. 0.20E+00 46.2 0.00092796 -3158.9372004011
> -7.46E-04
> 100 Broy./Diag. 0.20E+00 38.2 0.00500334 -3158.9376972675
> -4.97E-04
> 101 Broy./Diag. 0.20E+00 40.1 0.00106711 -3158.9381744626
> -4.77E-04
> 102 Broy./Diag. 0.20E+00 41.7 0.00343650 -3158.9377555298
> 4.19E-04
> 103 Broy./Diag. 0.20E+00 44.8 0.00267783 -3158.9383934292
> -6.38E-04
> 104 Broy./Diag. 0.20E+00 45.6 0.00071476 -3158.9375202197
> 8.73E-04
> 105 Broy./Diag. 0.20E+00 40.4 0.00155390 -3158.9378390866
> -3.19E-04
> 106 Broy./Diag. 0.20E+00 38.8 0.00234517 -3158.9387128348
> -8.74E-04
> 107 Broy./Diag. 0.20E+00 48.5 0.00097231 -3158.9396178203
> -9.05E-04
> 108 Broy./Diag. 0.20E+00 38.3 0.00080812 -3158.9398610567
> -2.43E-04
> 109 Broy./Diag. 0.20E+00 34.3 0.00215088 -3158.9389043870
> 9.57E-04
> 110 Broy./Diag. 0.20E+00 31.4 0.00177769 -3158.9383907222
> 5.14E-04
> 111 Broy./Diag. 0.20E+00 44.8 0.00065825 -3158.9381760277
> 2.15E-04
> 112 Broy./Diag. 0.20E+00 45.5 0.00215273 -3158.9383009723
> -1.25E-04
> 113 Broy./Diag. 0.20E+00 41.6 0.00109198 -3158.9393934584
> -1.09E-03
> 114 Broy./Diag. 0.20E+00 40.0 0.00093046 -3158.9396303494
> -2.37E-04
> 115 Broy./Diag. 0.20E+00 43.3 0.00176033 -3158.9399720471
> -3.42E-04
> 116 Broy./Diag. 0.20E+00 40.1 0.00096409 -3158.9397376651
> 2.34E-04
> 117 Broy./Diag. 0.20E+00 45.3 0.00125691 -3158.9392869885
> 4.51E-04
> 118 Broy./Diag. 0.20E+00 44.2 0.00132855 -3158.9387103155
> 5.77E-04
> 119 Broy./Diag. 0.20E+00 42.3 0.00149879 -3158.9386595393
> 5.08E-05
> 120 Broy./Diag. 0.20E+00 30.4 0.00143229 -3158.9384132380
> 2.46E-04
> 121 Broy./Diag. 0.20E+00 43.8 0.00179008 -3158.9380890800
> 3.24E-04
> 122 Broy./Diag. 0.20E+00 43.4 0.00099314 -3158.9380058169
> 8.33E-05
> 123 Broy./Diag. 0.20E+00 42.1 0.00091292 -3158.9385543943
> -5.49E-04
> 124 Broy./Diag. 0.20E+00 34.8 0.00048706 -3158.9392044760
> -6.50E-04
> 125 Broy./Diag. 0.20E+00 43.0 0.00207348 -3158.9394986504
> -2.94E-04
> 126 Broy./Diag. 0.20E+00 45.9 0.00153626 -3158.9405092916
> -1.01E-03
> 127 Broy./Diag. 0.20E+00 40.5 0.00316672 -3158.9406092849
> -1.00E-04
> 128 Broy./Diag. 0.20E+00 43.6 0.00060328 -3158.9411260512
> -5.17E-04
> 129 Broy./Diag. 0.20E+00 40.9 0.00124325 -3158.9398080085
> 1.32E-03
> 130 Broy./Diag. 0.20E+00 40.1 0.00105586 -3158.9390224278
> 7.86E-04
> 131 Broy./Diag. 0.20E+00 35.2 0.00376178 -3158.9392740528
> -2.52E-04
> 132 Broy./Diag. 0.20E+00 42.1 0.00145841 -3158.9393697934
> -9.57E-05
> 133 Broy./Diag. 0.20E+00 42.1 0.00071196 -3158.9393684613
> 1.33E-06
> 134 Broy./Diag. 0.20E+00 41.2 0.00179287 -3158.9391322902
> 2.36E-04
> 135 Broy./Diag. 0.20E+00 38.1 0.00044719 -3158.9392016770
> -6.94E-05
> 136 Broy./Diag. 0.20E+00 41.2 0.00157808 -3158.9394541806
> -2.53E-04
> 137 Broy./Diag. 0.20E+00 47.0 0.00098181 -3158.9396660200
> -2.12E-04
> 138 Broy./Diag. 0.20E+00 39.5 0.00162220 -3158.9396913205
> -2.53E-05
> 139 Broy./Diag. 0.20E+00 43.0 0.00289676 -3158.9400550759
> -3.64E-04
> 140 Broy./Diag. 0.20E+00 39.7 0.00149967 -3158.9406717084
> -6.17E-04
> 141 Broy./Diag. 0.20E+00 46.1 0.00159591 -3158.9412353749
> -5.64E-04
> 142 Broy./Diag. 0.20E+00 42.4 0.00187668 -3158.9411012693
> 1.34E-04
> 143 Broy./Diag. 0.20E+00 40.1 0.00067059 -3158.9401622911
> 9.39E-04
> 144 Broy./Diag. 0.20E+00 38.5 0.00078557 -3158.9394849052
> 6.77E-04
> 145 Broy./Diag. 0.20E+00 41.4 0.00040215 -3158.9390501939
> 4.35E-04
> 146 Broy./Diag. 0.20E+00 44.3 0.00050394 -3158.9388948113
> 1.55E-04
> 147 Broy./Diag. 0.20E+00 40.1 0.00021931 -3158.9388883119
> 6.50E-06
> 148 Broy./Diag. 0.20E+00 37.5 0.00008719 -3158.9387984249
> 8.99E-05
> 149 Broy./Diag. 0.20E+00 39.7 0.00027253 -3158.9386912028
> 1.07E-04
> 150 Broy./Diag. 0.20E+00 49.0 0.00024084 -3158.9387118442
> -2.06E-05
> 151 Broy./Diag. 0.20E+00 38.3 0.00056008 -3158.9386458855
> 6.60E-05
> 152 Broy./Diag. 0.20E+00 39.0 0.00023938 -3158.9386947094
> -4.88E-05
> 153 Broy./Diag. 0.20E+00 34.3 0.00032498 -3158.9386747222
> 2.00E-05
> 154 Broy./Diag. 0.20E+00 42.4 0.00012525 -3158.9385975305
> 7.72E-05
> 155 Broy./Diag. 0.20E+00 33.1 0.00018100 -3158.9385321803
> 6.54E-05
> 156 Broy./Diag. 0.20E+00 39.9 0.00040027 -3158.9384314946
> 1.01E-04
> 157 Broy./Diag. 0.20E+00 43.0 0.00092647 -3158.9384077964
> 2.37E-05
>
> The SCF did not converge in 157 steps and then I killed the job.
> I also tried to increase the CUTOFF to 800 Ry, but it did not work.
> Switching the SCF method to OT method also did not help.
>
> Is there anything trick that improves the convergence?
> Thank you very much in advance.
>
> Best Regards,
> Geng
>
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