[CP2K-user] [CP2K:15017] Re: convergence problem
alberto
albesan... at gmail.com
Mon Apr 5 21:09:13 UTC 2021
Hi,
I modified the input by doubling the initial cell (C2/c Z=4) along the b
axis and now I have a supercell that contains 8 molecules of pentacarbonyl
iron.
I used the PBE functional instead of LDA and the MOLOPT basis set. I also
set EPS_DEFAULT to 10^-10 and EPS_SCF to 10^-9, finally I set all the
parameters in the GEO_OPT section to 10^-6.
However, despite these changes, the calculation still does not converge.
Did I mistake by chance in the input to double the cell?
(In &CELL I multiplied the value of side b by two and in &COORD I put all
the xyz coordinates of the 88 atoms (8 molecules of Fe(CO)5 contained in
the supercell)).
Or do I have to build an even bigger supercell?
I attach the input and report below a part of the output:
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION
***
*** CONJUGATE GRADIENTS
***
*******************************************************************************
Number of electrons:
528
Number of occupied orbitals:
264
Number of molecular orbitals:
264
Number of orbital functions:
1248
Number of independent orbital functions:
1248
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic
orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Fe
Electronic structure
Total number of core electrons
10.00
Total number of valence electrons
16.00
Total number of electrons
26.00
Multiplicity not
specified
S [ 2.00 2.00] 2.00 2.00
P [ 6.00] 6.00
D 6.00
*******************************************************************************
Iteration Convergence Energy
[au]
*******************************************************************************
1 14.8249
-106.795406193471
2 2.03661
-120.287466467107
3 2.46377
-122.352697916379
4 0.576092
-122.852545249184
5 0.329756E-01
-122.888353225416
6 0.623378E-03
-122.888489236999
7 0.564325E-04
-122.888489283114
8 0.164041E-04
-122.888489283468
9 0.106484E-06
-122.888489283501
Energy components [Hartree] Total Energy ::
-122.888489283501
Band Energy ::
-21.752000268978
Kinetic Energy ::
66.582412286099
Potential Energy ::
-189.470901569599
Virial (-V/T) ::
2.845659913243
Core Energy ::
-215.392822441651
XC Energy ::
-12.609477201747
Coulomb Energy ::
105.113810359898
Total Pseudopotential Energy ::
-282.035412197494
Local Pseudopotential Energy ::
-259.215609175121
Nonlocal Pseudopotential Energy ::
-22.819803022372
Confinement ::
0.601774697437
Orbital energies State L Occupation Energy[a.u.]
Energy[eV]
1 0 2.000 -3.491927
-95.020158
2 0 2.000 -0.162226
-4.414387
1 1 6.000 -2.160435
-58.788434
1 2 6.000 -0.246847
-6.717056
Total Electron Density at R=0:
0.007824
Guess for atomic kind: C
Electronic structure
Total number of core electrons
2.00
Total number of valence electrons
4.00
Total number of electrons
6.00
Multiplicity not
specified
S [ 2.00] 2.00
P 2.00
*******************************************************************************
Iteration Convergence Energy
[au]
*******************************************************************************
1 0.427148E-01
-5.227811253113
2 0.218489E-01
-5.228672519307
3 0.666851E-04
-5.228969180638
4 0.102221E-07
-5.228969183366
Energy components [Hartree] Total Energy ::
-5.228969183366
Band Energy ::
-1.112012594120
Kinetic Energy ::
3.667652954033
Potential Energy ::
-8.896622137400
Virial (-V/T) ::
2.425699009394
Core Energy ::
-8.354438099696
XC Energy ::
-1.430507543452
Coulomb Energy ::
4.555976459783
Total Pseudopotential Energy ::
-12.054077133824
Local Pseudopotential Energy ::
-12.576063923110
Nonlocal Pseudopotential Energy ::
0.521986789286
Confinement ::
0.319860800937
Orbital energies State L Occupation Energy[a.u.]
Energy[eV]
1 0 2.000 -0.418938
-11.399891
1 1 2.000 -0.137068
-3.729809
Total Electron Density at R=0:
0.015856
Guess for atomic kind: O
Electronic structure
Total number of core electrons
2.00
Total number of valence electrons
6.00
Total number of electrons
8.00
Multiplicity not
specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy
[au]
*******************************************************************************
1 0.708315
-15.576645311500
2 0.608879
-15.587933561584
3 0.102828E-01
-15.656849565404
4 0.113889E-02
-15.656866888140
5 0.434197E-03
-15.656867072159
6 0.263771E-03
-15.656867091904
7 0.478536E-06
-15.656867103452
Energy components [Hartree] Total Energy ::
-15.656867103452
Band Energy ::
-3.000198112285
Kinetic Energy ::
11.759971203220
Potential Energy ::
-27.416838306672
Virial (-V/T) ::
2.331369510426
Core Energy ::
-26.140716385623
XC Energy ::
-3.154051012914
Coulomb Energy ::
13.637900295084
Total Pseudopotential Energy ::
-37.935781716540
Local Pseudopotential Energy ::
-39.218907440693
Nonlocal Pseudopotential Energy ::
1.283125724153
Confinement ::
0.350941276976
Orbital energies State L Occupation Energy[a.u.]
Energy[eV]
1 0 2.000 -0.864471
-23.523463
1 1 4.000 -0.317814
-8.648154
Total Electron Density at R=0:
0.000068
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling
factor
528 527.990
1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy
Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.40E+00 62.7 1.69092602 -1851.6808675581
-1.85E+03
2 P_Mix/Diag. 0.40E+00 104.9 0.91560856 -1853.5283348327
-1.85E+00
3 P_Mix/Diag. 0.40E+00 103.7 1.02289324 -1851.8136773239
1.71E+00
4 P_Mix/Diag. 0.40E+00 98.2 1.41348942 -1847.7932049729
4.02E+00
5 P_Mix/Diag. 0.40E+00 96.7 1.20443292 -1842.5746730660
5.22E+00
6 P_Mix/Diag. 0.40E+00 97.4 1.30049803 -1834.8292755631
7.75E+00
7 P_Mix/Diag. 0.40E+00 97.5 1.22092629 -1832.8966285502
1.93E+00
8 P_Mix/Diag. 0.40E+00 97.1 1.25626273 -1827.5323998647
5.36E+00
9 P_Mix/Diag. 0.40E+00 97.2 1.22716656 -1827.9738471293
-4.41E-01
10 P_Mix/Diag. 0.40E+00 97.2 1.24788747 -1824.0201462744
3.95E+00
11 P_Mix/Diag. 0.40E+00 99.4 1.22972041 -1824.6169634874
-5.97E-01
12 P_Mix/Diag. 0.40E+00 100.0 1.24229237 -1822.0246113641
2.59E+00
13 P_Mix/Diag. 0.40E+00 96.6 1.23413457 -1822.7804509206
-7.56E-01
14 P_Mix/Diag. 0.40E+00 102.0 1.24337481 -1818.2257573281
4.55E+00
15 P_Mix/Diag. 0.40E+00 102.2 1.33929099 -1819.0972529629
-8.71E-01
16 P_Mix/Diag. 0.40E+00 102.1 1.66323686 -1811.3814811141
7.72E+00
17 P_Mix/Diag. 0.40E+00 99.9 1.44700743 -1811.9508178679
-5.69E-01
18 P_Mix/Diag. 0.40E+00 101.1 5.36013228 -1801.9699460004
9.98E+00
19 P_Mix/Diag. 0.40E+00 100.2 14.77488581 -1750.5158775272
5.15E+01
20 P_Mix/Diag. 0.40E+00 101.6 10.91072116 -1436.1218181856
3.14E+02
21 P_Mix/Diag. 0.40E+00 102.9 13.21277811 -1394.9166145334
4.12E+01
22 P_Mix/Diag. 0.40E+00 98.2 12.00300339 -1325.1212541013
6.98E+01
23 P_Mix/Diag. 0.40E+00 98.1 8.68757983 -1302.6763819085
2.24E+01
24 P_Mix/Diag. 0.40E+00 95.9 16.63552589 -1285.1428858449
1.75E+01
25 P_Mix/Diag. 0.40E+00 96.9 18.20488057 -1212.6433885733
7.25E+01
26 P_Mix/Diag. 0.40E+00 96.9 12.35664328 -1111.8052793195
1.01E+02
27 P_Mix/Diag. 0.40E+00 98.2 33.06806566 -1337.1684278721
-2.25E+02
28 P_Mix/Diag. 0.40E+00 98.2 16.61930989 -1034.4727815068
3.03E+02
29 P_Mix/Diag. 0.40E+00 98.8 9.12791551 -1115.0880365726
-8.06E+01
30 P_Mix/Diag. 0.40E+00 96.6 14.52402953 -1461.6901199471
-3.47E+02
31 P_Mix/Diag. 0.40E+00 101.7 32.04778754 -1392.3294706673
6.94E+01
32 P_Mix/Diag. 0.40E+00 98.2 17.17382715 -964.7040633562
4.28E+02
33 P_Mix/Diag. 0.40E+00 97.5 31.91519006 -1235.3388640364
-2.71E+02
34 P_Mix/Diag. 0.40E+00 100.1 20.69924660 -985.1143873470
2.50E+02
35 P_Mix/Diag. 0.40E+00 100.9 25.79642224 -999.7363038951
-1.46E+01
36 P_Mix/Diag. 0.40E+00 101.8 38.33198147 -1051.5722739128
-5.18E+01
37 P_Mix/Diag. 0.40E+00 101.1 17.94601028 -943.5935470500
1.08E+02
38 P_Mix/Diag. 0.40E+00 103.1 80.31329474 -1163.5431903152
-2.20E+02
39 P_Mix/Diag. 0.40E+00 99.5 36.76614890 -835.2760980829
3.28E+02
40 P_Mix/Diag. 0.40E+00 97.8 19.81123303 -1073.8011620784
-2.39E+02
41 P_Mix/Diag. 0.40E+00 96.2 31.01187840 -1051.9119791259
2.19E+01
42 P_Mix/Diag. 0.40E+00 97.6 17.39183279 -846.9831106824
2.05E+02
43 P_Mix/Diag. 0.40E+00 96.8 24.03408634 -1129.2563041911
-2.82E+02
44 P_Mix/Diag. 0.40E+00 95.4 16.90530493 -910.1306525099
2.19E+02
45 P_Mix/Diag. 0.40E+00 95.7 59.27570620 -1131.4800219994
-2.21E+02
46 P_Mix/Diag. 0.40E+00 97.6 30.02882019 -860.8775491868
2.71E+02
47 P_Mix/Diag. 0.40E+00 97.3 17.01555337 -933.2187974271
-7.23E+01
48 P_Mix/Diag. 0.40E+00 99.0 35.26329159 -1211.9912170956
-2.79E+02
49 P_Mix/Diag. 0.40E+00 98.8 18.66880664 -804.5908610578
4.07E+02
50 P_Mix/Diag. 0.40E+00 99.8 23.05648944 -1165.6938452478
-3.61E+02
51 P_Mix/Diag. 0.40E+00 100.1 18.28000308 -859.9367249030
3.06E+02
52 P_Mix/Diag. 0.40E+00 99.6 23.66008469 -1041.3457288030
-1.81E+02
53 P_Mix/Diag. 0.40E+00 100.4 22.11861643 -971.4475072560
6.99E+01
54 P_Mix/Diag. 0.40E+00 102.0 16.40678499 -918.7612939608
5.27E+01
55 P_Mix/Diag. 0.40E+00 99.7 58.34775622 -1228.9231857448
-3.10E+02
56 P_Mix/Diag. 0.40E+00 100.6 27.96182255 -810.5552115589
4.18E+02
57 P_Mix/Diag. 0.40E+00 102.5 21.76037575 -1158.2789845268
-3.48E+02
58 P_Mix/Diag. 0.40E+00 101.2 22.94670510 -859.8094035901
2.98E+02
59 P_Mix/Diag. 0.40E+00 100.5 25.28596991 -967.9594635827
-1.08E+02
60 P_Mix/Diag. 0.40E+00 98.1 25.05988117 -971.9374423966
-3.98E+00
61 P_Mix/Diag. 0.40E+00 98.0 13.44070904 -912.0768553982
5.99E+01
62 P_Mix/Diag. 0.40E+00 97.4 46.75959133 -1225.0185705532
-3.13E+02
63 P_Mix/Diag. 0.40E+00 96.3 23.14237412 -799.0353482555
4.26E+02
64 P_Mix/Diag. 0.40E+00 97.0 20.62323300 -1180.7020991927
-3.82E+02
65 P_Mix/Diag. 0.40E+00 97.1 23.55555111 -884.8111282719
2.96E+02
66 P_Mix/Diag. 0.40E+00 102.4 24.20461551 -943.2449315052
-5.84E+01
67 P_Mix/Diag. 0.40E+00 97.9 23.40294593 -976.0677604109
-3.28E+01
68 P_Mix/Diag. 0.40E+00 99.3 11.06519571 -902.6105618312
7.35E+01
69 P_Mix/Diag. 0.40E+00 100.3 57.53271386 -1292.1019352485
-3.89E+02
70 P_Mix/Diag. 0.40E+00 99.2 27.39194427 -859.3231449036
4.33E+02
71 P_Mix/Diag. 0.40E+00 100.5 30.70054471 -1172.1215599654
-3.13E+02
72 P_Mix/Diag. 0.40E+00 101.9 27.19461440 -954.6060695234
2.18E+02
73 P_Mix/Diag. 0.40E+00 104.0 24.02562309 -925.2962626414
2.93E+01
74 P_Mix/Diag. 0.40E+00 102.4 56.53403632 -1027.3554004412
-1.02E+02
75 P_Mix/Diag. 0.40E+00 100.5 24.80098770 -922.4786081760
1.05E+02
76 P_Mix/Diag. 0.40E+00 98.1 64.14930634 -1183.5887565546
-2.61E+02
77 P_Mix/Diag. 0.40E+00 96.5 31.67544217 -862.6067421481
3.21E+02
78 P_Mix/Diag. 0.40E+00 98.0 20.26283157 -1142.7381930936
-2.80E+02
79 P_Mix/Diag. 0.40E+00 95.3 31.01402812 -947.6284938342
1.95E+02
80 P_Mix/Diag. 0.40E+00 95.9 23.77409716 -908.9230914378
3.87E+01
81 P_Mix/Diag. 0.40E+00 97.7 23.84615164 -1064.0101803204
-1.55E+02
82 P_Mix/Diag. 0.40E+00 99.5 11.25709918 -919.7549446962
1.44E+02
83 P_Mix/Diag. 0.40E+00 96.1 45.26275480 -1246.9030665712
-3.27E+02
84 P_Mix/Diag. 0.40E+00 97.1 24.45558940 -816.3139885235
4.31E+02
85 P_Mix/Diag. 0.40E+00 98.6 19.36050278 -1085.2679225233
-2.69E+02
86 P_Mix/Diag. 0.40E+00 97.1 38.62693630 -1049.2946714099
3.60E+01
87 P_Mix/Diag. 0.40E+00 100.2 21.51755196 -840.5690565649
2.09E+02
88 P_Mix/Diag. 0.40E+00 101.2 21.99078821 -1066.2780932869
-2.26E+02
89 P_Mix/Diag. 0.40E+00 102.0 10.74427656 -892.3558279894
1.74E+02
90 P_Mix/Diag. 0.40E+00 101.4 51.37315652 -1231.5382917367
-3.39E+02
91 P_Mix/Diag. 0.40E+00 101.8 26.72278034 -825.0355016352
4.07E+02
92 P_Mix/Diag. 0.40E+00 102.5 17.33755788 -1094.6337011870
-2.70E+02
93 P_Mix/Diag. 0.40E+00 101.3 42.09998983 -1084.7522524272
9.88E+00
94 P_Mix/Diag. 0.40E+00 99.4 20.44362626 -856.8792234441
2.28E+02
95 P_Mix/Diag. 0.40E+00 96.7 22.38018358 -1096.1064504797
-2.39E+02
96 P_Mix/Diag. 0.40E+00 95.4 10.89486027 -868.0550739178
2.28E+02
97 P_Mix/Diag. 0.40E+00 97.1 53.29467002 -1197.7300238728
-3.30E+02
98 P_Mix/Diag. 0.40E+00 96.8 27.80027985 -795.0907375629
4.03E+02
99 P_Mix/Diag. 0.40E+00 102.8 14.35694411 -1096.3682527208
-3.01E+02
100 P_Mix/Diag. 0.40E+00 100.6 35.80110189 -1135.3741412955
-3.90E+01
101 P_Mix/Diag. 0.40E+00 100.4 19.81139096 -875.5256510285
2.60E+02
102 P_Mix/Diag. 0.40E+00 102.9 22.75624724 -1116.3541827784
-2.41E+02
103 P_Mix/Diag. 0.40E+00 97.8 11.11886225 -894.5904055750
2.22E+02
104 P_Mix/Diag. 0.40E+00 100.0 51.80956888 -1188.7262862865
-2.94E+02
105 P_Mix/Diag. 0.40E+00 99.5 26.08561112 -816.4883844255
3.72E+02
106 P_Mix/Diag. 0.40E+00 97.3 14.20610318 -1081.8377752873
-2.65E+02
107 P_Mix/Diag. 0.40E+00 98.5 33.66786187 -1159.0609364273
-7.72E+01
108 P_Mix/Diag. 0.40E+00 98.4 18.33644970 -871.7220495279
2.87E+02
109 P_Mix/Diag. 0.40E+00 98.5 23.00560669 -1118.3105782284
-2.47E+02
110 P_Mix/Diag. 0.40E+00 97.1 11.20743010 -872.5451841925
2.46E+02
111 P_Mix/Diag. 0.40E+00 96.7 65.62905561 -1238.9527674375
-3.66E+02
112 P_Mix/Diag. 0.40E+00 95.7 32.82823036 -826.6879860593
4.12E+02
113 P_Mix/Diag. 0.40E+00 97.3 19.38725959 -1069.1230989736
-2.42E+02
114 P_Mix/Diag. 0.40E+00 96.8 44.05441053 -1064.0691519896
5.05E+00
115 P_Mix/Diag. 0.40E+00 97.1 21.80973421 -823.0198435086
2.41E+02
116 P_Mix/Diag. 0.40E+00 98.1 24.43896596 -1077.3956558775
-2.54E+02
117 P_Mix/Diag. 0.40E+00 99.0 12.34308471 -867.4388990297
2.10E+02
118 P_Mix/Diag. 0.40E+00 98.7 87.75237500 -1218.4938729448
-3.51E+02
119 P_Mix/Diag. 0.40E+00 98.4 42.45927820 -882.0255822316
3.36E+02
120 P_Mix/Diag. 0.40E+00 99.0 22.48035977 -1034.2700212223
-1.52E+02
121 P_Mix/Diag. 0.40E+00 99.4 31.62997437 -1086.0436209964
-5.18E+01
122 P_Mix/Diag. 0.40E+00 95.8 17.74546462 -839.4765661623
2.47E+02
123 P_Mix/Diag. 0.40E+00 97.6 37.47067790 -1107.0880120993
-2.68E+02
124 P_Mix/Diag. 0.40E+00 98.1 18.14715773 -898.5309040155
2.09E+02
125 P_Mix/Diag. 0.40E+00 98.1 37.95382684 -1076.9081598424
-1.78E+02
126 P_Mix/Diag. 0.40E+00 95.6 21.35246371 -949.1274613873
1.28E+02
127 P_Mix/Diag. 0.40E+00 97.2 16.45524120 -959.4569479527
-1.03E+01
128 P_Mix/Diag. 0.40E+00 98.0 33.52162195 -1207.1859894609
-2.48E+02
129 P_Mix/Diag. 0.40E+00 98.1 18.03581293 -820.8095617582
3.86E+02
130 P_Mix/Diag. 0.40E+00 96.5 24.32217110 -1169.5026175257
-3.49E+02
131 P_Mix/Diag. 0.40E+00 97.1 18.41300418 -864.2056309297
3.05E+02
132 P_Mix/Diag. 0.40E+00 98.3 24.88125411 -1017.9233010706
-1.54E+02
133 P_Mix/Diag. 0.40E+00 98.0 21.63608416 -983.4173091982
3.45E+01
134 P_Mix/Diag. 0.40E+00 96.3 14.46172571 -919.4776228422
6.39E+01
135 P_Mix/Diag. 0.40E+00 96.3 55.53616574 -1230.4687549313
-3.11E+02
136 P_Mix/Diag. 0.40E+00 97.5 26.72883699 -823.9104763529
4.07E+02
137 P_Mix/Diag. 0.40E+00 98.1 21.99264748 -1166.1687536714
-3.42E+02
138 P_Mix/Diag. 0.40E+00 95.3 21.90205040 -894.1451754196
2.72E+02
139 P_Mix/Diag. 0.40E+00 96.0 24.64821764 -941.0486213079
-4.69E+01
140 P_Mix/Diag. 0.40E+00 96.6 23.59007469 -1009.4650250052
-6.84E+01
141 P_Mix/Diag. 0.40E+00 95.5 11.19653600 -910.3270098712
9.91E+01
142 P_Mix/Diag. 0.40E+00 99.4 35.12338189 -1243.7468433805
-3.33E+02
143 P_Mix/Diag. 0.40E+00 97.0 19.22011435 -785.0286929800
4.59E+02
144 P_Mix/Diag. 0.40E+00 96.3 22.88174741 -1156.3171428551
-3.71E+02
145 P_Mix/Diag. 0.40E+00 96.7 28.52534682 -881.8826315770
2.74E+02
146 P_Mix/Diag. 0.40E+00 97.0 24.83395145 -895.2961402888
-1.34E+01
147 P_Mix/Diag. 0.40E+00 95.7 23.30075503 -1019.2035119347
-1.24E+02
148 P_Mix/Diag. 0.40E+00 97.7 11.05468470 -910.4546396591
1.09E+02
149 P_Mix/Diag. 0.40E+00 95.8 42.72608972 -1253.4781387895
-3.43E+02
150 P_Mix/Diag. 0.40E+00 96.3 23.08051794 -791.7513269410
4.62E+02
151 P_Mix/Diag. 0.40E+00 96.0 20.39854372 -1159.8896868165
-3.68E+02
152 P_Mix/Diag. 0.40E+00 96.5 26.49778812 -928.4568627257
2.31E+02
153 P_Mix/Diag. 0.40E+00 97.4 21.61417357 -887.6815489935
4.08E+01
154 P_Mix/Diag. 0.40E+00 97.7 23.28419341 -1034.7510821646
-1.47E+02
155 P_Mix/Diag. 0.40E+00 96.8 11.10357402 -899.4608692489
1.35E+02
156 P_Mix/Diag. 0.40E+00 96.7 51.85070315 -1231.9506855794
-3.32E+02
157 P_Mix/Diag. 0.40E+00 96.7 26.44245406 -794.7318377126
4.37E+02
158 P_Mix/Diag. 0.40E+00 95.9 18.95863693 -1153.9898143475
-3.59E+02
159 P_Mix/Diag. 0.40E+00 98.2 32.18559018 -992.7458612110
1.61E+02
160 P_Mix/Diag. 0.40E+00 100.0 21.65239287 -876.6226186752
1.16E+02
161 P_Mix/Diag. 0.40E+00 95.5 22.98451693 -1060.1059192849
-1.83E+02
162 P_Mix/Diag. 0.40E+00 98.6 11.05631984 -906.7147780665
1.53E+02
163 P_Mix/Diag. 0.40E+00 98.0 48.33439880 -1243.3470399355
-3.37E+02
164 P_Mix/Diag. 0.40E+00 100.1 25.56369641 -803.4049706786
4.40E+02
165 P_Mix/Diag. 0.40E+00 98.8 17.61519964 -1132.2676782900
-3.29E+02
166 P_Mix/Diag. 0.40E+00 100.8 39.39491035 -1051.0428153931
8.12E+01
167 P_Mix/Diag. 0.40E+00 96.9 21.92704671 -870.7920195518
1.80E+02
168 P_Mix/Diag. 0.40E+00 99.4 23.32414374 -1069.7753085390
-1.99E+02
169 P_Mix/Diag. 0.40E+00 96.9 11.24971181 -908.1992907564
1.62E+02
170 P_Mix/Diag. 0.40E+00 98.1 51.78341035 -1236.7988323693
-3.29E+02
171 P_Mix/Diag. 0.40E+00 97.9 27.03970382 -811.5864348553
4.25E+02
172 P_Mix/Diag. 0.40E+00 97.0 17.89861734 -1086.4687449891
-2.75E+02
173 P_Mix/Diag. 0.40E+00 97.3 37.70174179 -1061.8461784396
2.46E+01
174 P_Mix/Diag. 0.40E+00 96.7 20.55630156 -847.6131641385
2.14E+02
175 P_Mix/Diag. 0.40E+00 96.8 22.09380119 -1084.0439963398
-2.36E+02
176 P_Mix/Diag. 0.40E+00 95.8 10.81042483 -860.5045599545
2.24E+02
177 P_Mix/Diag. 0.40E+00 98.8 52.88756469 -1195.0593479107
-3.35E+02
178 P_Mix/Diag. 0.40E+00 97.4 27.64745391 -799.4990141057
3.96E+02
179 P_Mix/Diag. 0.40E+00 97.5 17.31963976 -1106.4093184512
-3.07E+02
180 P_Mix/Diag. 0.40E+00 99.3 37.72008781 -1083.9979032916
2.24E+01
181 P_Mix/Diag. 0.40E+00 97.8 19.48954723 -878.9588267277
2.05E+02
182 P_Mix/Diag. 0.40E+00 97.8 22.77592349 -1096.6259150752
-2.18E+02
183 P_Mix/Diag. 0.40E+00 98.4 11.09666704 -889.0690481572
2.08E+02
184 P_Mix/Diag. 0.40E+00 100.2 49.28010195 -1185.1296448309
-2.96E+02
185 P_Mix/Diag. 0.40E+00 99.5 26.07064171 -807.0850496218
3.78E+02
186 P_Mix/Diag. 0.40E+00 100.2 16.92229569 -1106.9693792364
-3.00E+02
187 P_Mix/Diag. 0.40E+00 98.7 39.92314751 -1071.4952514972
3.55E+01
188 P_Mix/Diag. 0.40E+00 97.2 20.38155575 -878.4704928595
1.93E+02
189 P_Mix/Diag. 0.40E+00 96.5 22.91798216 -1083.3149090979
-2.05E+02
190 P_Mix/Diag. 0.40E+00 96.5 11.09445855 -916.2470022630
1.67E+02
191 P_Mix/Diag. 0.40E+00 96.3 52.40347024 -1239.1045876382
-3.23E+02
192 P_Mix/Diag. 0.40E+00 95.8 27.81493643 -818.7601021872
4.20E+02
193 P_Mix/Diag. 0.40E+00 97.1 17.07280948 -1096.8032139955
-2.78E+02
194 P_Mix/Diag. 0.40E+00 96.0 40.81129504 -1082.0573735074
1.47E+01
195 P_Mix/Diag. 0.40E+00 95.8 20.34092813 -857.7832270641
2.24E+02
196 P_Mix/Diag. 0.40E+00 96.9 22.32731258 -1095.3944780182
-2.38E+02
197 P_Mix/Diag. 0.40E+00 97.3 10.90936723 -867.8418310606
2.28E+02
198 P_Mix/Diag. 0.40E+00 97.8 52.73079495 -1197.6914219998
-3.30E+02
199 P_Mix/Diag. 0.40E+00 99.4 27.49056462 -795.7733320720
4.02E+02
200 P_Mix/Diag. 0.40E+00 100.5 14.74518526 -1096.3153384410
-3.01E+02
201 P_Mix/Diag. 0.40E+00 101.0 38.80524677 -1127.3284544486
-3.10E+01
202 P_Mix/Diag. 0.40E+00 102.1 19.95344422 -879.8809078868
2.47E+02
203 P_Mix/Diag. 0.40E+00 103.8 22.76182497 -1116.3238782556
-2.36E+02
204 P_Mix/Diag. 0.40E+00 101.2 11.11757729 -893.1723120553
2.23E+02
205 P_Mix/Diag. 0.40E+00 100.8 52.77243506 -1188.3421359044
-2.95E+02
206 P_Mix/Diag. 0.40E+00 100.7 26.08211235 -816.6670557902
3.72E+02
207 P_Mix/Diag. 0.40E+00 99.2 14.25935556 -1081.1342523156
-2.64E+02
208 P_Mix/Diag. 0.40E+00 99.1 33.51671576 -1158.7480585940
-7.76E+01
209 P_Mix/Diag. 0.40E+00 98.7 18.31922308 -871.9899526035
2.87E+02
210 P_Mix/Diag. 0.40E+00 98.3 22.98128847 -1118.2179284490
-2.46E+02
211 P_Mix/Diag. 0.40E+00 99.7 11.20498379 -873.0843896459
2.45E+02
212 P_Mix/Diag. 0.40E+00 95.1 64.76941918 -1234.9852140197
-3.62E+02
213 P_Mix/Diag. 0.40E+00 100.0 32.45023417 -822.5316092032
4.12E+02
214 P_Mix/Diag. 0.40E+00 99.4 19.11349914 -1075.9518671995
-2.53E+02
215 P_Mix/Diag. 0.40E+00 97.9 43.83614505 -1075.9052811544
4.66E-02
216 P_Mix/Diag. 0.40E+00 98.8 21.73594696 -831.1490343055
2.45E+02
217 P_Mix/Diag. 0.40E+00 97.1 23.14663205 -1087.9675843673
-2.57E+02
218 P_Mix/Diag. 0.40E+00 98.9 11.73901359 -874.7903004860
2.13E+02
219 P_Mix/Diag. 0.40E+00 97.9 78.24342687 -1192.5158957229
-3.18E+02
220 P_Mix/Diag. 0.40E+00 99.7 38.71624789 -817.9093767680
3.75E+02
221 P_Mix/Diag. 0.40E+00 98.3 21.15140928 -1018.9025214041
-2.01E+02
222 P_Mix/Diag. 0.40E+00 98.1 38.34288084 -1149.2244612837
-1.30E+02
223 P_Mix/Diag. 0.40E+00 97.6 20.28993271 -825.1728532594
3.24E+02
224 P_Mix/Diag. 0.40E+00 97.4 23.70649458 -1123.4235028708
-2.98E+02
225 P_Mix/Diag. 0.40E+00 97.7 11.81476765 -859.5988312202
2.64E+02
226 P_Mix/Diag. 0.40E+00 98.0 31.42550563 -1221.2317964554
-3.62E+02
227 P_Mix/Diag. 0.40E+00 97.2 19.49819969 -933.8789257217
2.87E+02
228 P_Mix/Diag. 0.40E+00 98.1 17.87283388 -1012.0518290875
-7.82E+01
229 P_Mix/Diag. 0.40E+00 98.0 56.72650081 -1154.1250708120
-1.42E+02
230 P_Mix/Diag. 0.40E+00 100.0 27.36226064 -807.0742560965
3.47E+02
231 P_Mix/Diag. 0.40E+00 100.6 22.11925333 -1142.6196427376
-3.36E+02
232 P_Mix/Diag. 0.40E+00 102.9 13.10044550 -850.7979577263
2.92E+02
233 P_Mix/Diag. 0.40E+00 102.5 60.30493694 -1132.9797284904
-2.82E+02
234 P_Mix/Diag. 0.40E+00 102.9 31.15409644 -834.6236263149
2.98E+02
235 P_Mix/Diag. 0.40E+00 103.6 15.51660776 -959.9625401973
-1.25E+02
236 P_Mix/Diag. 0.40E+00 99.2 38.99433728 -1220.7633762007
-2.61E+02
237 P_Mix/Diag. 0.40E+00 97.7 20.16385947 -830.2019189221
3.91E+02
238 P_Mix/Diag. 0.40E+00 98.6 22.77711329 -1177.7307552645
-3.48E+02
239 P_Mix/Diag. 0.40E+00 96.7 15.97802379 -881.7114314148
2.96E+02
240 P_Mix/Diag. 0.40E+00 97.0 25.33006438 -1056.4447125183
-1.75E+02
241 P_Mix/Diag. 0.40E+00 98.3 42.10315845 -927.2894306230
1.29E+02
242 P_Mix/Diag. 0.40E+00 98.0 18.28678357 -931.5072979346
-4.22E+00
243 P_Mix/Diag. 0.40E+00 97.2 46.60186459 -1219.8051910978
-2.88E+02
244 P_Mix/Diag. 0.40E+00 96.7 23.56963381 -815.0397919155
4.05E+02
245 P_Mix/Diag. 0.40E+00 97.5 22.20346113 -1172.7696305137
-3.58E+02
246 P_Mix/Diag. 0.40E+00 97.6 19.82352223 -878.3989108752
2.94E+02
247 P_Mix/Diag. 0.40E+00 97.6 45.08615493 -1048.4788751056
-1.70E+02
248 P_Mix/Diag. 0.40E+00 96.7 30.44647676 -993.0197281219
5.55E+01
249 P_Mix/Diag. 0.40E+00 97.3 17.79172438 -917.2567849516
7.58E+01
250 P_Mix/Diag. 0.40E+00 96.1 48.75376149 -1200.3528428921
-2.83E+02
251 P_Mix/Diag. 0.40E+00 96.3 23.69503201 -793.7497071293
4.07E+02
252 P_Mix/Diag. 0.40E+00 97.4 21.95553378 -1145.6032813331
-3.52E+02
253 P_Mix/Diag. 0.40E+00 96.2 38.03323687 -896.7793321383
2.49E+02
254 P_Mix/Diag. 0.40E+00 95.9 25.25104518 -955.9091167439
-5.91E+01
255 P_Mix/Diag. 0.40E+00 97.1 23.63381200 -996.6516142650
-4.07E+01
256 P_Mix/Diag. 0.40E+00 97.6 13.83859878 -911.0735420978
8.56E+01
257 P_Mix/Diag. 0.40E+00 96.7 68.67574089 -1233.8573555137
-3.23E+02
258 P_Mix/Diag. 0.40E+00 97.3 31.74069431 -812.6888717700
4.21E+02
259 P_Mix/Diag. 0.40E+00 95.9 21.06207656 -1136.9012668149
-3.24E+02
260 P_Mix/Diag. 0.40E+00 98.7 29.95853333 -933.7068307891
2.03E+02
261 P_Mix/Diag. 0.40E+00 97.4 24.12628025 -873.4409303622
6.03E+01
262 P_Mix/Diag. 0.40E+00 98.0 23.36458436 -1034.0621101862
-1.61E+02
263 P_Mix/Diag. 0.40E+00 97.3 12.20733174 -900.5467424928
1.34E+02
264 P_Mix/Diag. 0.40E+00 97.2 46.97197035 -1230.3069518724
-3.30E+02
265 P_Mix/Diag. 0.40E+00 99.2 24.31911296 -801.1766241399
4.29E+02
266 P_Mix/Diag. 0.40E+00 98.8 19.37157269 -1127.6037909096
-3.26E+02
267 P_Mix/Diag. 0.40E+00 99.2 38.90634632 -976.1453804543
1.51E+02
268 P_Mix/Diag. 0.40E+00 98.7 22.02783441 -875.9114616287
1.00E+02
269 P_Mix/Diag. 0.40E+00 100.0 23.25967956 -1045.5061031449
-1.70E+02
270 P_Mix/Diag. 0.40E+00 98.9 11.20239364 -903.0492143564
1.42E+02
271 P_Mix/Diag. 0.40E+00 100.9 55.28912234 -1251.8164990852
-3.49E+02
272 P_Mix/Diag. 0.40E+00 100.5 28.25262859 -797.9065458854
4.54E+02
273 P_Mix/Diag. 0.40E+00 103.7 17.81092337 -1129.6855558578
-3.32E+02
274 P_Mix/Diag. 0.40E+00 104.0 37.49112643 -1041.2092735401
8.85E+01
275 P_Mix/Diag. 0.40E+00 101.8 21.82778389 -871.8048612001
1.69E+02
276 P_Mix/Diag. 0.40E+00 103.5 23.07273707 -1069.6977429739
-1.98E+02
277 P_Mix/Diag. 0.40E+00 99.6 11.15719347 -892.6777804895
1.77E+02
278 P_Mix/Diag. 0.40E+00 97.0 55.40276856 -1199.2438090379
-3.07E+02
279 P_Mix/Diag. 0.40E+00 99.8 28.66796423 -801.0559779926
3.98E+02
280 P_Mix/Diag. 0.40E+00 99.3 17.62940096 -1126.5427122480
-3.25E+02
281 P_Mix/Diag. 0.40E+00 100.3 41.87172750 -1065.3229743732
6.12E+01
282 P_Mix/Diag. 0.40E+00 100.1 21.35136376 -871.9246647736
1.93E+02
283 P_Mix/Diag. 0.40E+00 96.2 23.36924083 -1074.9897309855
-2.03E+02
284 P_Mix/Diag. 0.40E+00 100.0 11.24984392 -906.8454308390
1.68E+02
285 P_Mix/Diag. 0.40E+00 98.2 56.07469411 -1247.8500119442
-3.41E+02
286 P_Mix/Diag. 0.40E+00 96.1 29.44999514 -816.4175279935
4.31E+02
287 P_Mix/Diag. 0.40E+00 98.8 17.75235653 -1087.9247857738
-2.72E+02
288 P_Mix/Diag. 0.40E+00 100.1 35.47297532 -1047.5502720444
4.04E+01
289 P_Mix/Diag. 0.40E+00 98.4 20.85623425 -842.2586588867
2.05E+02
290 P_Mix/Diag. 0.40E+00 95.5 22.67408867 -1073.0843407892
-2.31E+02
291 P_Mix/Diag. 0.40E+00 101.9 10.94722146 -860.3065908793
2.13E+02
292 P_Mix/Diag. 0.40E+00 104.4 54.21481607 -1193.6159069033
-3.33E+02
293 P_Mix/Diag. 0.40E+00 99.7 27.38232795 -792.2533438689
4.01E+02
294 P_Mix/Diag. 0.40E+00 103.1 16.99902606 -1114.6982782222
-3.22E+02
295 P_Mix/Diag. 0.40E+00 100.2 41.24936495 -1065.7493384422
4.89E+01
296 P_Mix/Diag. 0.40E+00 97.3 20.66030037 -876.2511279178
1.89E+02
297 P_Mix/Diag. 0.40E+00 102.7 22.76848352 -1079.0180419796
-2.03E+02
298 P_Mix/Diag. 0.40E+00 99.6 11.17073523 -894.7854932575
1.84E+02
299 P_Mix/Diag. 0.40E+00 102.2 52.05827833 -1215.6511319679
-3.21E+02
300 P_Mix/Diag. 0.40E+00 98.3 27.88498962 -801.1240827513
4.15E+02
Leaving inner SCF loop after reaching 300 steps.
Electronic density on regular grids: -527.9999997528
0.0000002472
Core density on regular grids: 527.9999999790
-0.0000000210
Total charge density on r-space grids: 0.0000002262
Total charge density g-space grids: 0.0000002262
Overlap energy of the core charge distribution:
0.00014062616239
Self energy of the core charge distribution:
-3799.25452676640361
Core Hamiltonian energy:
1439.87930656668232
Hartree energy:
1853.46940742339507
Exchange-correlation energy:
-295.21841060112149
Total energy:
-801.12408275128553
*** WARNING in qs_scf.F:576 :: SCF run NOT converged ***
Thanks
Alberto
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