[CP2K-user] [CP2K:13910] SCF does not converge in charged system
HB H
haibe... at gmail.com
Thu Sep 17 01:47:36 UTC 2020
Hi there,
Maybe you should provide the intact and full input. For example, where is
the &GLOBAL and &MOTION sections?
A quick advice is to use different optimizers such as "BFGS, CG or LBFGS".
Cheers,
Haibei
Sun Geng <gengs... at gmail.com> 于2020年9月17日周四 上午6:15写道：
> 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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> <https://groups.google.com/d/msgid/cp2k/c4c98c83-2de7-4c6f-b21c-6a4a27bca0f1n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
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