NO+Au(111) system SCF not converged
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menggang meng
Jul 14, 2021, 4:52:40 AM7/14/21
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Hi everyone,
I have been trying to do ENERGY calculation for NO+Au(111) system. If I don’t set BS section, the calculation can converge. But the calculated spin moment is 0, which is unreasonable. So I open BS section, I can get right spin moment, but SCF doesn’t converged. As a metallic system, I use diagonalization as convergence algorithm. I tried several mixing methods, I found the KERKER_MIXING is a relatively better choice. But, the convergence of this calculation also cannot reach the desired value (1.0E-6), and only ~1E-4 can be reached. I tried to change the value of ALPHA (from 0.2 to 0.005), but it also doesn’t work. The SCF cycle never converges. Any help would be very appreciated. Thanks!
Regards,
Gang Meng
menggang meng
Jul 14, 2021, 4:57:54 AM7/14/21
to cp2k
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
Václav Havel
Jul 15, 2021, 5:21:53 AM7/15/21
to cp2k
Hi
Gang Meng
I also have this problem.
The setting of N and O in &BS section may not proper. I can't understand why ALPHA NEL 1 and BETA NEL -1. Did you mean to add one ALPHA electron and delete a BETA electron? But atom O already has three ALPHA electrons.
I don't know MULTIPLICITY 2 is right or wrong.
My email is 10751...@qq.com. Welcome to email me.
Best
Vaclav
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