[CP2K-user] [CP2K:13910] SCF does not converge in charged system
Sun Geng
gengs... at gmail.com
Thu Sep 17 03:35:17 UTC 2020
Hi Haibei,
Thank you for your reply, below is the &global and &motion inputs,
but I would think the SCF convergence is not related to those ionic
movement setups.
I have not get the first SCF cycle converged yet.
Best,
Geng
&GLOBAL
PROJECT cp2k
PRINT_LEVEL LOW
! PREFERRED_FFT_LIBRARY FFTSG
PREFERRED_DIAG_LIBRARY ELPA
RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION
MAX_ITER 200
OPTIMIZER CG
&END GEO_OPT
&PRINT
&TRAJECTORY
FILENAME structure_opt
&EACH
QS_SCF -1
GEO_OPT 1
&END
&END
&END
&END MOTION
在2020年9月16日星期三 UTC-7 下午6:47:52<ha... at gmail.com> 写道：
> 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 <ge... 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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