[CP2K-user] [CP2K:13910] SCF does not converge in charged system
Krack Matthias (PSI)
matthi... at psi.ch
Thu Sep 17 07:18:58 UTC 2020
Dear Geng
based on the limited information you provide about your system, one can only guess. I would try a larger electronic temperature for the smearing, e.g. 2000K instead of 300K.
HTH
Matthias
From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Sun Geng
Sent: Donnerstag, 17. September 2020 00:15
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:13910] SCF does not converge in charged system
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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