[CP2K-user] NO+Au(111) system SCF not converged
menggang meng
gang... at gmail.com
Wed Jul 14 08:57:54 UTC 2021
OUTPUT information is here!
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy
Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.50E-01 14.5 0.41225485 -3352.6344104829
-3.35E+03
2 Kerker/Diag.0.50E-01 21.2 0.30538058 -3435.8414212657
-8.32E+01
3 Kerker/Diag.0.50E-01 21.2 0.01290970 -3428.6027101744
7.24E+00
4 Kerker/Diag.0.50E-01 21.2 0.22319652 -3421.4726023224
7.13E+00
5 Kerker/Diag.0.50E-01 21.2 0.21600344 -3415.5112002147
5.96E+00
6 Kerker/Diag.0.50E-01 21.2 0.00488970 -3410.1103017960
5.40E+00
7 Kerker/Diag.0.50E-01 21.2 0.16350886 -3404.7484718719
5.36E+00
8 Kerker/Diag.0.50E-01 21.2 0.28157076 -3399.5341278106
5.21E+00
9 Kerker/Diag.0.50E-01 21.1 0.21693530 -3395.8077645433
3.73E+00
10 Kerker/Diag.0.50E-01 21.2 0.08287870 -3391.3058501138
4.50E+00
11 Kerker/Diag.0.50E-01 21.1 0.17269571 -3387.8977546644
3.41E+00
12 Kerker/Diag.0.50E-01 21.1 0.20145337 -3384.2187909732
3.68E+00
13 Kerker/Diag.0.50E-01 21.1 0.04669277 -3381.7367288651
2.48E+00
14 Kerker/Diag.0.50E-01 21.1 0.15324846 -3379.1281323859
2.61E+00
15 Kerker/Diag.0.50E-01 21.1 0.07757764 -3376.2894544867
2.84E+00
16 Kerker/Diag.0.50E-01 21.2 0.17225224 -3373.8853467610
2.40E+00
17 Kerker/Diag.0.50E-01 21.4 0.06298914 -3372.2841911532
1.60E+00
18 Kerker/Diag.0.50E-01 21.2 0.29957319 -3370.5721306403
1.71E+00
19 Kerker/Diag.0.50E-01 21.2 0.37426816 -3368.1566650900
2.42E+00
20 Kerker/Diag.0.50E-01 21.2 0.25298615 -3367.5560968958
6.01E-01
21 Kerker/Diag.0.50E-01 21.2 0.05883741 -3365.5193219467
2.04E+00
22 Kerker/Diag.0.50E-01 21.2 0.17082434 -3364.1307735573
1.39E+00
23 Kerker/Diag.0.50E-01 21.3 0.06698178 -3363.4136458048
7.17E-01
24 Kerker/Diag.0.50E-01 21.1 0.16777899 -3362.5113892025
9.02E-01
25 Kerker/Diag.0.50E-01 21.1 0.06961082 -3361.1265327395
1.38E+00
26 Kerker/Diag.0.50E-01 21.2 0.03127226 -3360.4378516367
6.89E-01
27 Kerker/Diag.0.50E-01 21.2 0.01402494 -3359.5674356564
8.70E-01
28 Kerker/Diag.0.50E-01 21.1 0.00636646 -3358.8846478651
6.83E-01
29 Kerker/Diag.0.50E-01 21.1 0.00290886 -3358.2138803043
6.71E-01
30 Kerker/Diag.0.50E-01 21.2 0.00192105 -3357.6256653243
5.88E-01
31 Kerker/Diag.0.50E-01 21.2 0.00174227 -3357.0799070880
5.46E-01
32 Kerker/Diag.0.50E-01 21.2 0.00162816 -3356.5880058673
4.92E-01
33 Kerker/Diag.0.50E-01 21.1 0.00150017 -3356.1379792841
4.50E-01
34 Kerker/Diag.0.50E-01 21.1 0.00137921 -3355.7294172181
4.09E-01
35 Kerker/Diag.0.50E-01 21.2 0.00126761 -3355.3572690346
3.72E-01
36 Kerker/Diag.0.50E-01 21.2 0.00115893 -3355.0183291536
3.39E-01
37 Kerker/Diag.0.50E-01 21.2 0.00106704 -3354.7100856779
3.08E-01
38 Kerker/Diag.0.50E-01 21.2 0.00096413 -3354.4296986319
2.80E-01
39 Kerker/Diag.0.50E-01 21.2 0.00088204 -3354.1742536408
2.55E-01
40 Kerker/Diag.0.50E-01 21.2 0.00079683 -3353.9422713599
2.32E-01
41 Kerker/Diag.0.50E-01 21.1 0.00071180 -3353.7308538191
2.11E-01
42 Kerker/Diag.0.50E-01 21.2 0.00063464 -3353.5386594950
1.92E-01
43 Kerker/Diag.0.50E-01 21.1 0.00056819 -3353.3639815745
1.75E-01
44 Kerker/Diag.0.50E-01 21.2 0.00049698 -3353.2045351556
1.59E-01
45 Kerker/Diag.0.50E-01 21.2 0.00042741 -3353.0601041368
1.44E-01
46 Kerker/Diag.0.50E-01 21.2 0.00037370 -3352.9282970192
1.32E-01
47 Kerker/Diag.0.50E-01 21.2 0.00031327 -3352.8087356405
1.20E-01
48 Kerker/Diag.0.50E-01 21.2 0.00033719 -3352.7001665826
1.09E-01
49 Kerker/Diag.0.50E-01 21.2 0.00021363 -3352.6011911049
9.90E-02
50 Kerker/Diag.0.50E-01 21.2 0.00034065 -3352.5115527072
8.96E-02
51 Kerker/Diag.0.50E-01 21.2 0.00028154 -3352.4298186269
8.17E-02
52 Kerker/Diag.0.50E-01 21.2 0.00023615 -3352.3557385887
7.41E-02
53 Kerker/Diag.0.50E-01 21.2 0.00037963 -3352.2885858556
6.72E-02
54 Kerker/Diag.0.50E-01 21.2 0.00028429 -3352.2272297683
6.14E-02
55 Kerker/Diag.0.50E-01 21.2 0.00026618 -3352.1717783542
5.55E-02
56 Kerker/Diag.0.50E-01 21.2 0.00037203 -3352.1214896828
5.03E-02
57 Kerker/Diag.0.50E-01 21.2 0.00030316 -3352.0755670168
4.59E-02
58 Kerker/Diag.0.50E-01 21.2 0.00028103 -3352.0340942217
4.15E-02
59 Kerker/Diag.0.50E-01 21.2 0.00038058 -3351.9965488014
3.75E-02
60 Kerker/Diag.0.50E-01 21.2 0.00031533 -3351.9622605556
3.43E-02
61 Kerker/Diag.0.50E-01 21.2 0.00027568 -3351.9313519367
3.09E-02
62 Kerker/Diag.0.50E-01 21.1 0.00041358 -3351.9034740028
2.79E-02
63 Kerker/Diag.0.50E-01 21.2 0.00033040 -3351.8778820082
2.56E-02
64 Kerker/Diag.0.50E-01 21.2 0.00035931 -3351.8549322062
2.29E-02
65 Kerker/Diag.0.50E-01 21.2 0.00040508 -3351.8342285098
2.07E-02
66 Kerker/Diag.0.50E-01 21.2 0.00041178 -3351.8152241481
1.90E-02
67 Kerker/Diag.0.50E-01 21.2 0.00043931 -3351.7982477979
1.70E-02
68 Kerker/Diag.0.50E-01 21.2 0.00046206 -3351.7827924233
1.55E-02
69 Kerker/Diag.0.50E-01 21.2 0.00047948 -3351.7690466430
1.37E-02
70 Kerker/Diag.0.50E-01 21.2 0.00050446 -3351.7562246298
1.28E-02
71 Kerker/Diag.0.50E-01 21.3 0.00051926 -3351.7449671070
1.13E-02
72 Kerker/Diag.0.50E-01 21.4 0.00054349 -3351.7347742476
1.02E-02
73 Kerker/Diag.0.50E-01 21.3 0.00056135 -3351.7253408496
9.43E-03
74 Kerker/Diag.0.50E-01 21.3 0.00057708 -3351.7170347269
8.31E-03
75 Kerker/Diag.0.50E-01 21.3 0.37675008 -3351.7090656746
7.97E-03
76 Kerker/Diag.0.50E-01 21.2 0.68070153 -3350.8162646342
8.93E-01
77 Kerker/Diag.0.50E-01 21.2 0.26396581 -3352.5372823528
-1.72E+00
78 Kerker/Diag.0.50E-01 21.2 0.06196375 -3351.8112143382
7.26E-01
79 Kerker/Diag.0.50E-01 21.2 0.02589635 -3351.6430731802
1.68E-01
80 Kerker/Diag.0.50E-01 21.3 0.01238178 -3351.7069816350
-6.39E-02
81 Kerker/Diag.0.50E-01 21.2 0.00471387 -3351.6707351349
3.62E-02
82 Kerker/Diag.0.50E-01 21.2 0.00284521 -3351.6798707127
-9.14E-03
83 Kerker/Diag.0.50E-01 21.2 0.00067985 -3351.6697586663
1.01E-02
84 Kerker/Diag.0.50E-01 21.2 0.00084630 -3351.6689921943
7.66E-04
85 Kerker/Diag.0.50E-01 21.2 0.00068819 -3351.6649026330
4.09E-03
86 Kerker/Diag.0.50E-01 21.2 0.00069448 -3351.6626775428
2.23E-03
87 Kerker/Diag.0.50E-01 21.2 0.00071212 -3351.6601751512
2.50E-03
88 Kerker/Diag.0.50E-01 21.2 0.00071489 -3351.6583416901
1.83E-03
89 Kerker/Diag.0.50E-01 21.2 0.00072626 -3351.6563706748
1.97E-03
90 Kerker/Diag.0.50E-01 21.2 0.00073303 -3351.6548775195
1.49E-03
91 Kerker/Diag.0.50E-01 21.2 0.00074416 -3351.6534771356
1.40E-03
92 Kerker/Diag.0.50E-01 21.2 0.00074733 -3351.6522970835
1.18E-03
93 Kerker/Diag.0.50E-01 21.2 0.00074833 -3351.6514164774
8.81E-04
94 Kerker/Diag.0.50E-01 21.3 0.00075969 -3351.6502960166
1.12E-03
95 Kerker/Diag.0.50E-01 21.2 0.00076207 -3351.6495772716
7.19E-04
96 Kerker/Diag.0.50E-01 21.2 0.00076478 -3351.6488342580
7.43E-04
97 Kerker/Diag.0.50E-01 21.2 0.00076859 -3351.6482176505
6.17E-04
98 Kerker/Diag.0.50E-01 21.2 0.00077201 -3351.6478189869
3.99E-04
99 Kerker/Diag.0.50E-01 21.2 0.00077718 -3351.6471788230
6.40E-04
100 Kerker/Diag.0.50E-01 21.2 0.00076611 -3351.6468214062
3.57E-04
101 Kerker/Diag.0.50E-01 21.2 0.00076961 -3351.6464263237
3.95E-04
102 Kerker/Diag.0.50E-01 21.3 0.00076580 -3351.6461439815
2.82E-04
103 Kerker/Diag.0.50E-01 21.2 0.00076393 -3351.6459790493
1.65E-04
104 Kerker/Diag.0.50E-01 21.4 0.00076488 -3351.6455835016
3.96E-04
105 Kerker/Diag.0.50E-01 21.2 0.00076289 -3351.6454050100
1.78E-04
106 Kerker/Diag.0.50E-01 21.2 0.30616579 -3351.6446785703
7.26E-04
107 Kerker/Diag.0.50E-01 21.2 0.60322471 -3350.9206544147
7.24E-01
108 Kerker/Diag.0.50E-01 21.2 0.29866186 -3352.4532289840
-1.53E+00
109 Kerker/Diag.0.50E-01 21.2 0.00800869 -3351.6476937732
8.06E-01
110 Kerker/Diag.0.50E-01 21.2 0.00383821 -3351.6276998756
2.00E-02
111 Kerker/Diag.0.50E-01 21.2 0.00152736 -3351.6387821837
-1.11E-02
112 Kerker/Diag.0.50E-01 21.2 0.00078055 -3351.6357495504
3.03E-03
113 Kerker/Diag.0.50E-01 21.2 0.00075457 -3351.6383727392
-2.62E-03
114 Kerker/Diag.0.50E-01 21.2 0.00074636 -3351.6384099009
-3.72E-05
115 Kerker/Diag.0.50E-01 21.2 0.00073000 -3351.6393329433
-9.23E-04
116 Kerker/Diag.0.50E-01 21.2 0.00072599 -3351.6396807305
-3.48E-04
117 Kerker/Diag.0.50E-01 21.2 0.00074855 -3351.6401301248
-4.49E-04
118 Kerker/Diag.0.50E-01 21.2 0.00072327 -3351.6404141697
-2.84E-04
119 Kerker/Diag.0.50E-01 21.2 0.00069885 -3351.6406673507
-2.53E-04
120 Kerker/Diag.0.50E-01 21.2 0.00069281 -3351.6408407710
-1.73E-04
121 Kerker/Diag.0.50E-01 21.3 0.00068065 -3351.6409765999
-1.36E-04
122 Kerker/Diag.0.50E-01 21.3 0.00067013 -3351.6410692008
-9.26E-05
123 Kerker/Diag.0.50E-01 21.3 0.00066661 -3351.6411293997
-6.02E-05
124 Kerker/Diag.0.50E-01 21.4 0.00065488 -3351.6412753550
-1.46E-04
125 Kerker/Diag.0.50E-01 21.3 0.00064919 -3351.6411375925
1.38E-04
126 Kerker/Diag.0.50E-01 21.3 0.00064517 -3351.6411891506
-5.16E-05
127 Kerker/Diag.0.50E-01 21.2 0.00063392 -3351.6411352500
5.39E-05
128 Kerker/Diag.0.50E-01 21.2 0.00062504 -3351.6411064403
2.88E-05
129 Kerker/Diag.0.50E-01 21.2 0.00061642 -3351.6410470539
5.94E-05
130 Kerker/Diag.0.50E-01 21.2 0.00060773 -3351.6409680773
7.90E-05
131 Kerker/Diag.0.50E-01 21.2 0.00059969 -3351.6408737665
9.43E-05
132 Kerker/Diag.0.50E-01 21.2 0.00058806 -3351.6408678375
5.93E-06
133 Kerker/Diag.0.50E-01 21.2 0.00058159 -3351.6406074486
2.60E-04
134 Kerker/Diag.0.50E-01 21.2 0.00057408 -3351.6405478202
5.96E-05
135 Kerker/Diag.0.50E-01 21.3 0.00056400 -3351.6403870760
1.61E-04
136 Kerker/Diag.0.50E-01 21.2 0.00056068 -3351.6402578106
1.29E-04
137 Kerker/Diag.0.50E-01 21.2 0.00055010 -3351.6401133306
1.44E-04
138 Kerker/Diag.0.50E-01 21.2 0.25783181 -3351.6396526407
4.61E-04
139 Kerker/Diag.0.50E-01 21.2 0.53456465 -3351.0231174967
6.17E-01
140 Kerker/Diag.0.50E-01 21.2 0.31570198 -3352.3851653418
-1.36E+00
141 Kerker/Diag.0.50E-01 21.2 0.04778203 -3351.5432559696
8.42E-01
142 Kerker/Diag.0.50E-01 21.2 0.02091750 -3351.6706018283
-1.27E-01
143 Kerker/Diag.0.50E-01 21.2 0.00944344 -3351.6158597894
5.47E-02
144 Kerker/Diag.0.50E-01 21.2 0.00407927 -3351.6412724073
-2.54E-02
145 Kerker/Diag.0.50E-01 21.2 0.00191425 -3351.6309616554
1.03E-02
146 Kerker/Diag.0.50E-01 21.2 0.00081730 -3351.6362612504
-5.30E-03
147 Kerker/Diag.0.50E-01 21.2 0.00049805 -3351.6344676525
1.79E-03
148 Kerker/Diag.0.50E-01 21.2 0.00047573 -3351.6356751694
-1.21E-03
149 Kerker/Diag.0.50E-01 21.2 0.00047084 -3351.6354403034
2.35E-04
150 Kerker/Diag.0.50E-01 21.2 0.00045664 -3351.6357376504
-2.97E-04
151 Kerker/Diag.0.50E-01 21.2 0.00044816 -3351.6357187290
1.89E-05
152 Kerker/Diag.0.50E-01 21.2 0.00044090 -3351.6357708789
-5.21E-05
153 Kerker/Diag.0.50E-01 21.2 0.00043470 -3351.6357436333
2.72E-05
154 Kerker/Diag.0.50E-01 21.2 0.00042350 -3351.6358141989
-7.06E-05
155 Kerker/Diag.0.50E-01 21.2 0.00042034 -3351.6355849395
2.29E-04
156 Kerker/Diag.0.50E-01 21.2 0.00041144 -3351.6355684093
1.65E-05
157 Kerker/Diag.0.50E-01 21.2 0.22761515 -3351.6351972981
3.71E-04
158 Kerker/Diag.0.50E-01 21.2 0.48655576 -3351.0881458146
5.47E-01
159 Kerker/Diag.0.50E-01 21.2 0.31304975 -3352.3287134755
-1.24E+00
160 Kerker/Diag.0.50E-01 21.2 0.07096435 -3351.4974232182
8.31E-01
161 Kerker/Diag.0.50E-01 21.2 0.03108037 -3351.6861749899
-1.89E-01
162 Kerker/Diag.0.50E-01 21.2 0.01392176 -3351.6043666332
8.18E-02
163 Kerker/Diag.0.50E-01 21.2 0.00606432 -3351.6415236731
-3.72E-02
164 Kerker/Diag.0.50E-01 21.2 0.00280988 -3351.6258111364
1.57E-02
165 Kerker/Diag.0.50E-01 21.2 0.00119884 -3351.6333811795
-7.57E-03
166 Kerker/Diag.0.50E-01 21.2 0.00059979 -3351.6304683502
2.91E-03
167 Kerker/Diag.0.50E-01 21.2 0.00034588 -3351.6320735722
-1.61E-03
168 Kerker/Diag.0.50E-01 21.2 0.00034585 -3351.6315753960
4.98E-04
169 Kerker/Diag.0.50E-01 21.2 0.00033813 -3351.6319288577
-3.53E-04
170 Kerker/Diag.0.50E-01 21.2 0.00033252 -3351.6318407443
8.81E-05
171 Kerker/Diag.0.50E-01 21.2 0.00032446 -3351.6318914406
-5.07E-05
172 Kerker/Diag.0.50E-01 21.2 0.00031710 -3351.6318382336
5.32E-05
173 Kerker/Diag.0.50E-01 21.2 0.00031086 -3351.6317879944
5.02E-05
174 Kerker/Diag.0.50E-01 21.2 0.00030556 -3351.6317035317
8.45E-05
175 Kerker/Diag.0.50E-01 21.2 0.00029874 -3351.6316097684
9.38E-05
176 Kerker/Diag.0.50E-01 21.3 0.19837818 -3351.6313110114
2.99E-04
177 Kerker/Diag.0.50E-01 21.2 0.43616314 -3351.1525902248
4.79E-01
178 Kerker/Diag.0.50E-01 21.2 0.30095468 -3352.2649160486
-1.11E+00
179 Kerker/Diag.0.50E-01 21.2 0.08525199 -3351.4680904147
7.97E-01
180 Kerker/Diag.0.50E-01 21.2 0.03730933 -3351.6946585741
-2.27E-01
181 Kerker/Diag.0.50E-01 21.2 0.01664859 -3351.5962887881
9.84E-02
182 Kerker/Diag.0.50E-01 21.2 0.00729260 -3351.6405941131
-4.43E-02
183 Kerker/Diag.0.50E-01 21.2 0.00335426 -3351.6215491775
1.90E-02
184 Kerker/Diag.0.50E-01 21.2 0.00143689 -3351.6304716017
-8.92E-03
185 Kerker/Diag.0.50E-01 21.2 0.00071381 -3351.6268533536
3.62E-03
186 Kerker/Diag.0.50E-01 21.2 0.00030096 -3351.6287033296
-1.85E-03
187 Kerker/Diag.0.50E-01 21.2 0.00025211 -3351.6280417348
6.62E-04
188 Kerker/Diag.0.50E-01 21.2 0.00024793 -3351.6284258700
-3.84E-04
189 Kerker/Diag.0.50E-01 21.2 0.00024295 -3351.6282935375
1.32E-04
190 Kerker/Diag.0.50E-01 21.2 0.00023769 -3351.6283448068
-5.13E-05
191 Kerker/Diag.0.50E-01 21.2 0.00023336 -3351.6282800440
6.48E-05
192 Kerker/Diag.0.50E-01 21.3 0.00022899 -3351.6283291476
-4.91E-05
193 Kerker/Diag.0.50E-01 21.2 0.00022341 -3351.6281178918
2.11E-04
194 Kerker/Diag.0.50E-01 21.2 0.00021942 -3351.6280973138
2.06E-05
195 Kerker/Diag.0.50E-01 21.2 0.00021968 -3351.6279704246
1.27E-04
196 Kerker/Diag.0.50E-01 21.2 0.16988376 -3351.6277324438
2.38E-04
197 Kerker/Diag.0.50E-01 21.2 0.38322298 -3351.2163529478
4.11E-01
198 Kerker/Diag.0.50E-01 21.3 0.28015122 -3352.1938048789
-9.77E-01
199 Kerker/Diag.0.50E-01 21.3 0.09160498 -3351.4535717035
7.40E-01
200 Kerker/Diag.0.50E-01 21.2 0.04004213 -3351.6969345266
-2.43E-01
Leaving inner SCF loop after reaching 200 steps.
Electronic density on regular grids: -1110.9999999994
0.0000000006
Core density on regular grids: 1110.9999999981
-0.0000000019
Total charge density on r-space grids: -0.0000000013
Total charge density g-space grids: -0.0000000013
Overlap energy of the core charge distribution:
0.00000021173715
Self energy of the core charge distribution:
-5851.71069111183988
Core Hamiltonian energy:
1863.53930811107648
Hartree energy:
1166.71604746013873
Exchange-correlation energy:
-530.19062390991780
Electronic entropic energy:
-0.05083429737060
Fermi energy:
-0.02676349573542
Total energy:
-3351.69693452656929
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
Integrated absolute spin density :
1.1289183200
WARNING: S**2 computation does not yet treat fractional occupied orbitals
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