[CP2K-user] NO+Au(111) system SCF not converged
Václav Havel
10751... at qq.com
Thu Jul 15 09:21:53 UTC 2021
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... at qq.com. Welcome to email me.
[image: 2021-07-15 170224.png]
Best
Vaclav
在2021年7月14日星期三 UTC+8 下午4:57:54<ga... at gmail.com> 写道：
> 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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