[CP2K-user] [CP2K:13912] SCF does not converge in charged system
HB H
haibe... at gmail.com
Thu Sep 17 06:36:31 UTC 2020
Hi,
I am not an expert of CP2K, but I know you need to be carefull when metal
atoms are involved (i.e. Ag atoms) in CP2K.
Normally the uncoverged result indicates a bad initial geometry, which
means you need to double check the validity of your input structure.
Good luck!
Haibei
Sun Geng <gengs... at gmail.com> 于2020年9月17日周四 上午11:35写道：
> 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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