[CP2K-user] Failure to converge after 500 SCF iterations on an amorphous Si structure
cp2kuser
wilson... at gmail.com
Mon Dec 7 23:00:43 UTC 2020
I created an amorphous Si structure using Stillinger Weber with LAMMPS
imitating [1]. Below are the input and output files showing failure to
converge after 500 SCF iterations.
Abinit converged on this structure with a PBE functional.
I also tried the DZVP-GTH-PBE basis set but it also failed to converge. Any
suggestions are appreciated.
[1]Bonati, Luigi, and Michele Parrinello. "Silicon liquid structure and
crystal nucleation from ab initio deep metadynamics." Physical review
letters 121, no. 26 (2018): 265701.
@SET SYSTEM silicon8
@SET LIBDIR ~/cp2k
&GLOBAL
PROJECT ${SYSTEM}
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME ~/abtstSi/cp2kmd/PBE/BASIS_MOLOPT
POTENTIAL_FILE_NAME ~/abtstSi/cp2kmd/PBE/GTH_POTENTIALS
&POISSON
PERIODIC XYZ
&END POISSON
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-8
MAX_SCF 500
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&KIND Si
ELEMENT Si
BASIS_SET DZVP-MOLOPT-SR-GTH-q4
POTENTIAL GTH-PBE-q4
&END KIND
&CELL
ABC 7.68 10.86116 15.36
ALPHA_BETA_GAMMA 90.0 90.0 90.0
PERIODIC XYZ
&END CELL
&COORD
Si 7.05927 6.64266 5.37576
Si 1.76237 9.252659999999999 5.21654
Si 1.22129 10.0626 10.6935
Si 2.6313200000000005 1.9667599999999998 12.6966
Si 6.8577 8.98551 4.63333
Si 1.83598 3.60553 7.161880000000001
Si 7.35508 0.528038 5.59927
Si 3.9881700000000007 9.96088 0.6837730000000001
Si 1.8054 0.803562 4.11245
Si 7.63652 2.6251399999999996 0.546681
Si 1.08848 0.709195 1.7654
Si 0.7939940000000001 7.6549499999999995 11.3353
Si 0.123084 0.9485609999999999 9.42303
Si 6.44041 2.60145 4.83899
Si 1.42496 4.16918 15.2986
Si 4.4713 7.25779 12.83
Si 2.46468 7.359639999999999 14.24
Si 6.9968 1.29906 14.058600000000002
Si 6.08778 10.2214 15.0148
Si 3.5213200000000002 4.75244 9.93462
Si 1.8154100000000002 3.8253399999999997 11.5148
Si 5.65175 4.03603 6.687490000000001
Si 7.52268 7.27055 0.699091
Si 4.51691 2.88637 2.9541
Si 3.3048 7.84857 4.20158
Si 7.156880000000001 9.50139 1.82017
Si 7.43061 3.1365499999999997 10.5857
Si 1.0672 5.350579999999999 13.299500000000002
Si 5.28622 9.39642 12.561000000000002
Si 1.1846200000000002 0.18134899999999998 12.9538
Si 3.1005 5.90203 7.56032
Si 6.701040000000001 10.0717 7.5551
Si 5.76607 5.066889999999999 11.0669
Si 4.519260000000001 6.08691 5.54111
Si 3.41978 7.47243 1.41607
Si 4.1169 0.37773099999999993 11.3865
Si 5.632110000000001 2.36772 12.2505
Si 4.60556 7.57004 8.80234
Si 3.19236 4.68417 3.79859
Si 3.38263 1.45833 1.21872
Si 1.4199 1.16354 7.33426
Si 3.31172 2.83036 14.804700000000002
Si 6.33074 3.99995 2.03448
Si 4.865850000000001 9.68236 3.13388
Si 7.478370000000001 4.1583 8.27792
Si 4.263060000000001 0.7377769999999999 4.33558
Si 0.7445280000000001 6.71793 7.63183
Si 1.7130400000000001 5.84304 1.83262
Si 4.86432 8.66803 6.547920000000001
Si 3.16261 6.99151 10.881300000000001
Si 7.483300000000001 8.274009999999999 13.7653
Si 6.364810000000001 9.18195 10.1728
Si 0.0874567 4.91559 3.78355
Si 6.81633 6.657199999999999 9.667010000000001
Si 1.46051 3.19541 4.84721
Si 1.2459 9.04408 7.58636
Si 6.28422 5.63362 13.235
Si 5.39731 3.9856199999999995 14.5655
Si 5.41372 6.109999999999999 0.813683
Si 4.09035 2.86163 8.28733
Si 1.7804 9.85183 15.001300000000002
Si 3.10574 9.46592 9.22525
Si 4.91753 0.752929 9.04135
Si 3.5791200000000005 0.0752674 6.74137
&END COORD
&END SUBSYS
&END FORCE_EVAL
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy
Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.40E+00 0.8 0.99273371 -254.0519287177
-2.54E+02
2 P_Mix/Diag. 0.40E+00 1.0 0.69184970 -252.6684223674
1.38E+00
3 P_Mix/Diag. 0.40E+00 1.0 0.46302447 -251.8058883261
8.63E-01
4 P_Mix/Diag. 0.40E+00 1.0 1.88703902 -250.5705201450
1.24E+00
5 P_Mix/Diag. 0.40E+00 1.0 10.44813187 -207.0420581805
4.35E+01
6 P_Mix/Diag. 0.40E+00 1.0 6.22431920 -22.0916998378
1.85E+02
7 P_Mix/Diag. 0.40E+00 1.0 7.20512333 -38.8562678963
-1.68E+01
8 P_Mix/Diag. 0.40E+00 1.0 6.46083909 -42.1044783695
-3.25E+00
9 P_Mix/Diag. 0.40E+00 1.0 10.19207300 -71.1460818429
-2.90E+01
10 P_Mix/Diag. 0.40E+00 1.0 10.36175831 -12.9401774313
5.82E+01
11 P_Mix/Diag. 0.40E+00 1.0 8.42555984 12.5410954743
2.55E+01
12 P_Mix/Diag. 0.40E+00 1.0 14.25587566 -8.3869805209
-2.09E+01
13 P_Mix/Diag. 0.40E+00 1.0 7.85292944 25.8219086958
3.42E+01
14 P_Mix/Diag. 0.40E+00 1.0 15.00765777 11.2873281263
-1.45E+01
15 P_Mix/Diag. 0.40E+00 1.0 10.70325236 25.9941553833
1.47E+01
16 P_Mix/Diag. 0.40E+00 1.0 12.00914708 63.3256381268
3.73E+01
17 P_Mix/Diag. 0.40E+00 1.0 9.17233644 31.2004960722
-3.21E+01
18 P_Mix/Diag. 0.40E+00 1.0 8.18720382 50.3269986443
1.91E+01
19 P_Mix/Diag. 0.40E+00 1.0 10.29246655 33.8184581242
-1.65E+01
20 P_Mix/Diag. 0.40E+00 1.0 7.11319555 50.0541651885
1.62E+01
21 P_Mix/Diag. 0.40E+00 1.0 10.84712715 35.1909377431
-1.49E+01
22 P_Mix/Diag. 0.40E+00 1.0 7.91832637 48.3731877677
1.32E+01
23 P_Mix/Diag. 0.40E+00 1.0 7.99924127 40.7890664413
-7.58E+00
24 P_Mix/Diag. 0.40E+00 1.0 10.58312121 39.6968929918
-1.09E+00
25 P_Mix/Diag. 0.40E+00 1.0 8.03142964 46.4717710123
6.77E+00
26 P_Mix/Diag. 0.40E+00 1.0 10.51285414 38.3503474472
-8.12E+00
27 P_Mix/Diag. 0.40E+00 1.0 7.63882778 45.9857169605
7.64E+00
28 P_Mix/Diag. 0.40E+00 1.0 8.91150350 35.3804101850
-1.06E+01
29 P_Mix/Diag. 0.40E+00 1.0 11.16096440 38.8048627663
3.42E+00
30 P_Mix/Diag. 0.40E+00 1.0 9.55953013 42.4998606892
3.69E+00
31 P_Mix/Diag. 0.40E+00 1.0 9.95599467 42.3699727466
-1.30E-01
32 P_Mix/Diag. 0.40E+00 1.0 7.80547152 51.4419412067
9.07E+00
33 P_Mix/Diag. 0.40E+00 1.0 11.24606889 33.6330170724
-1.78E+01
34 P_Mix/Diag. 0.40E+00 1.0 9.75074124 46.0937475743
1.25E+01
35 P_Mix/Diag. 0.40E+00 1.0 7.81723094 54.5222907912
8.43E+00
36 P_Mix/Diag. 0.40E+00 1.0 10.19927530 56.7978369726
2.28E+00
37 P_Mix/Diag. 0.40E+00 1.0 8.90454710 56.8259009533
2.81E-02
38 P_Mix/Diag. 0.40E+00 1.0 9.80061456 45.6273528471
-1.12E+01
39 P_Mix/Diag. 0.40E+00 1.0 9.11576028 55.8629202481
1.02E+01
40 P_Mix/Diag. 0.40E+00 1.0 9.11507202 63.4888270562
7.63E+00
41 P_Mix/Diag. 0.40E+00 1.0 10.15756591 57.3924184010
-6.10E+00
42 P_Mix/Diag. 0.40E+00 1.0 8.89356230 68.0135430213
1.06E+01
43 P_Mix/Diag. 0.40E+00 1.0 9.22166543 46.9466664200
-2.11E+01
44 P_Mix/Diag. 0.40E+00 1.0 7.74595848 56.6383471166
9.69E+00
45 P_Mix/Diag. 0.40E+00 1.0 9.21542620 62.3258434464
5.69E+00
46 P_Mix/Diag. 0.40E+00 1.0 9.29037241 52.1299330147
-1.02E+01
47 P_Mix/Diag. 0.40E+00 1.0 9.11045794 63.9497423606
1.18E+01
48 P_Mix/Diag. 0.40E+00 1.0 9.33518163 45.2076786469
-1.87E+01
49 P_Mix/Diag. 0.40E+00 1.0 8.53674976 55.9220624176
1.07E+01
50 P_Mix/Diag. 0.40E+00 1.0 9.08966012 60.2032535337
4.28E+00
51 P_Mix/Diag. 0.40E+00 1.0 9.63141590 46.1434976677
-1.41E+01
52 P_Mix/Diag. 0.40E+00 1.0 8.87994894 62.0006752794
1.59E+01
53 P_Mix/Diag. 0.40E+00 1.0 9.28505423 43.9964376304
-1.80E+01
54 P_Mix/Diag. 0.40E+00 1.0 8.09735057 53.4221982955
9.43E+00
55 P_Mix/Diag. 0.40E+00 1.0 8.05130964 54.3422791755
9.20E-01
56 P_Mix/Diag. 0.40E+00 1.0 9.74495053 42.9284434277
-1.14E+01
57 P_Mix/Diag. 0.40E+00 1.0 8.24368334 56.9936452918
1.41E+01
58 P_Mix/Diag. 0.40E+00 1.0 9.61312003 40.9351023212
-1.61E+01
59 P_Mix/Diag. 0.40E+00 1.0 8.63877989 51.4519941640
1.05E+01
60 P_Mix/Diag. 0.40E+00 1.0 7.91085201 46.6303341506
-4.82E+00
61 P_Mix/Diag. 0.40E+00 1.1 10.36663588 40.8046287811
-5.83E+00
62 P_Mix/Diag. 0.40E+00 1.0 7.87385208 51.0237449422
1.02E+01
63 P_Mix/Diag. 0.40E+00 1.0 10.03971198 39.2485799659
-1.18E+01
64 P_Mix/Diag. 0.40E+00 1.0 8.21749591 48.3112902820
9.06E+00
65 P_Mix/Diag. 0.40E+00 1.0 8.32968307 38.1970679668
-1.01E+01
66 P_Mix/Diag. 0.40E+00 1.0 9.89533834 39.1991614441
1.00E+00
67 P_Mix/Diag. 0.40E+00 1.0 8.28872752 44.4578341106
5.26E+00
68 P_Mix/Diag. 0.40E+00 1.0 11.03873527 37.4773734804
-6.98E+00
69 P_Mix/Diag. 0.40E+00 1.0 7.57768876 47.3743510859
9.90E+00
70 P_Mix/Diag. 0.40E+00 1.0 9.23382184 34.2314958680
-1.31E+01
71 P_Mix/Diag. 0.40E+00 1.0 11.15235839 39.2000837673
4.97E+00
72 P_Mix/Diag. 0.40E+00 1.0 8.83010876 43.9512812423
4.75E+00
73 P_Mix/Diag. 0.40E+00 1.0 10.12333516 45.8780350381
1.93E+00
74 P_Mix/Diag. 0.40E+00 1.0 7.88011362 52.8450062271
6.97E+00
75 P_Mix/Diag. 0.40E+00 1.0 11.42413423 34.5123734107
-1.83E+01
76 P_Mix/Diag. 0.40E+00 1.0 9.45586249 48.9784122354
1.45E+01
77 P_Mix/Diag. 0.40E+00 1.0 7.95952669 57.4099902450
8.43E+00
78 P_Mix/Diag. 0.40E+00 1.0 9.74609999 57.1404418229
-2.70E-01
79 P_Mix/Diag. 0.40E+00 1.0 9.69874776 59.3832180054
2.24E+00
80 P_Mix/Diag. 0.40E+00 1.0 9.64573937 48.6010338971
-1.08E+01
81 P_Mix/Diag. 0.40E+00 1.0 8.63389113 55.7613520105
7.16E+00
82 P_Mix/Diag. 0.40E+00 1.0 8.91142346 63.0333894702
7.27E+00
83 P_Mix/Diag. 0.40E+00 1.0 10.10939953 56.8027507080
-6.23E+00
84 P_Mix/Diag. 0.40E+00 1.0 8.89290543 67.1307294483
1.03E+01
85 P_Mix/Diag. 0.40E+00 1.0 9.11264001 46.9953592825
-2.01E+01
86 P_Mix/Diag. 0.40E+00 1.0 7.78073544 56.9761331071
9.98E+00
87 P_Mix/Diag. 0.40E+00 1.0 9.47542840 61.6111437722
4.64E+00
88 P_Mix/Diag. 0.40E+00 1.0 9.27895537 50.7679386885
-1.08E+01
89 P_Mix/Diag. 0.40E+00 1.0 9.26257789 63.5516513494
1.28E+01
90 P_Mix/Diag. 0.40E+00 1.0 9.22315572 45.1417838382
-1.84E+01
91 P_Mix/Diag. 0.40E+00 1.0 8.27316940 55.3140707153
1.02E+01
92 P_Mix/Diag. 0.40E+00 1.0 8.66144965 59.4115884334
4.10E+00
93 P_Mix/Diag. 0.40E+00 1.0 9.93128273 45.5162402182
-1.39E+01
94 P_Mix/Diag. 0.40E+00 1.0 8.92995351 61.6469663083
1.61E+01
95 P_Mix/Diag. 0.40E+00 1.0 9.21010938 43.9340148032
-1.77E+01
96 P_Mix/Diag. 0.40E+00 1.0 8.07477636 53.2032051193
9.27E+00
97 P_Mix/Diag. 0.40E+00 1.0 8.09206902 53.7085263400
5.05E-01
98 P_Mix/Diag. 0.40E+00 1.0 9.76686808 42.6073508503
-1.11E+01
99 P_Mix/Diag. 0.40E+00 1.0 7.94980364 56.0800164718
1.35E+01
100 P_Mix/Diag. 0.40E+00 1.0 9.62923419 41.2663673873
-1.48E+01
101 P_Mix/Diag. 0.40E+00 1.0 8.57405140 50.5675515865
9.30E+00
102 P_Mix/Diag. 0.40E+00 1.0 7.85288265 45.6371858674
-4.93E+00
103 P_Mix/Diag. 0.40E+00 1.0 10.31625420 40.6022180513
-5.03E+00
104 P_Mix/Diag. 0.40E+00 1.0 7.98062607 50.2061756954
9.60E+00
105 P_Mix/Diag. 0.40E+00 1.0 10.10230667 39.0784576530
-1.11E+01
106 P_Mix/Diag. 0.40E+00 1.0 8.13194449 47.4007923962
8.32E+00
107 P_Mix/Diag. 0.40E+00 1.0 8.56745680 37.7871767106
-9.61E+00
108 P_Mix/Diag. 0.40E+00 1.0 9.89254533 38.8491434081
1.06E+00
109 P_Mix/Diag. 0.40E+00 1.0 8.17674933 43.6043622804
4.76E+00
110 P_Mix/Diag. 0.40E+00 1.0 10.92769565 36.9052853574
-6.70E+00
111 P_Mix/Diag. 0.40E+00 1.0 7.22324623 47.7284983865
1.08E+01
112 P_Mix/Diag. 0.40E+00 1.0 9.35184146 33.6483124790
-1.41E+01
113 P_Mix/Diag. 0.40E+00 1.0 11.09381528 39.4142038344
5.77E+00
114 P_Mix/Diag. 0.40E+00 1.0 8.78167760 44.2166201805
4.80E+00
115 P_Mix/Diag. 0.40E+00 1.0 10.29088044 47.0629845193
2.85E+00
116 P_Mix/Diag. 0.40E+00 1.0 7.97645104 53.0590922982
6.00E+00
117 P_Mix/Diag. 0.40E+00 1.0 11.48431463 34.8700439217
-1.82E+01
118 P_Mix/Diag. 0.40E+00 1.0 9.51134377 49.7462386191
1.49E+01
119 P_Mix/Diag. 0.40E+00 1.0 8.33165575 58.2701842406
8.52E+00
120 P_Mix/Diag. 0.40E+00 1.0 9.45135978 57.0248751331
-1.25E+00
121 P_Mix/Diag. 0.40E+00 1.0 9.78995228 60.3527714066
3.33E+00
122 P_Mix/Diag. 0.40E+00 1.0 9.58050799 49.0631227241
-1.13E+01
123 P_Mix/Diag. 0.40E+00 1.0 8.58157162 55.8286927380
6.77E+00
124 P_Mix/Diag. 0.40E+00 1.0 8.85763309 63.0762217895
7.25E+00
125 P_Mix/Diag. 0.40E+00 1.0 10.09007709 56.4718639132
-6.60E+00
126 P_Mix/Diag. 0.40E+00 1.0 8.92122317 67.0083024203
1.05E+01
127 P_Mix/Diag. 0.40E+00 1.0 9.12101962 46.9241911467
-2.01E+01
128 P_Mix/Diag. 0.40E+00 1.0 7.86890960 57.0048547590
1.01E+01
129 P_Mix/Diag. 0.40E+00 1.0 9.54833866 61.4191619751
4.41E+00
130 P_Mix/Diag. 0.40E+00 1.0 9.23964448 50.5895405813
-1.08E+01
131 P_Mix/Diag. 0.40E+00 1.0 9.33447213 63.6063221654
1.30E+01
132 P_Mix/Diag. 0.40E+00 1.0 9.27020277 45.0094116538
-1.86E+01
133 P_Mix/Diag. 0.40E+00 1.0 8.21953052 55.2917533286
1.03E+01
134 P_Mix/Diag. 0.40E+00 1.0 8.55799791 59.0607953780
3.77E+00
135 P_Mix/Diag. 0.40E+00 1.0 10.01428997 45.3240086014
-1.37E+01
136 P_Mix/Diag. 0.40E+00 1.0 8.93847122 61.5080170682
1.62E+01
137 P_Mix/Diag. 0.40E+00 1.0 9.28483340 43.8583277979
-1.76E+01
138 P_Mix/Diag. 0.40E+00 1.0 8.05189455 53.0007189278
9.14E+00
139 P_Mix/Diag. 0.40E+00 1.0 8.12391437 53.4238577686
4.23E-01
140 P_Mix/Diag. 0.40E+00 1.0 9.75830260 42.3819907821
-1.10E+01
141 P_Mix/Diag. 0.40E+00 1.0 8.03545961 55.5575372062
1.32E+01
142 P_Mix/Diag. 0.40E+00 1.0 9.60834946 41.5072166914
-1.41E+01
143 P_Mix/Diag. 0.40E+00 1.0 8.60441487 49.8425006997
8.34E+00
144 P_Mix/Diag. 0.40E+00 1.0 7.95228966 45.2666785395
-4.58E+00
145 P_Mix/Diag. 0.40E+00 1.0 10.30705726 40.4111988036
-4.86E+00
146 P_Mix/Diag. 0.40E+00 1.0 7.98260074 49.6741173593
9.26E+00
147 P_Mix/Diag. 0.40E+00 1.0 10.52575457 38.6340741514
-1.10E+01
148 P_Mix/Diag. 0.40E+00 1.0 7.89103946 47.3203739483
8.69E+00
149 P_Mix/Diag. 0.40E+00 1.0 8.58905937 37.3448763333
-9.98E+00
150 P_Mix/Diag. 0.40E+00 1.0 9.91052452 38.7184110279
1.37E+00
151 P_Mix/Diag. 0.40E+00 1.0 8.23072759 42.6721106659
3.95E+00
152 P_Mix/Diag. 0.40E+00 1.0 10.84360264 36.8355773006
-5.84E+00
153 P_Mix/Diag. 0.40E+00 1.0 7.16397956 48.4329046691
1.16E+01
154 P_Mix/Diag. 0.40E+00 1.0 9.53458243 32.8409681695
-1.56E+01
155 P_Mix/Diag. 0.40E+00 1.0 10.83888906 39.7664231375
6.93E+00
156 P_Mix/Diag. 0.40E+00 1.0 8.58858396 45.1342520836
5.37E+00
157 P_Mix/Diag. 0.40E+00 1.0 10.90419018 49.3497850791
4.22E+00
158 P_Mix/Diag. 0.40E+00 1.0 9.43953828 53.4098192196
4.06E+00
159 P_Mix/Diag. 0.40E+00 1.0 11.46711970 35.6285354206
-1.78E+01
160 P_Mix/Diag. 0.40E+00 1.0 9.70925799 51.3946640914
1.58E+01
161 P_Mix/Diag. 0.40E+00 1.0 8.41354895 60.2378831498
8.84E+00
162 P_Mix/Diag. 0.40E+00 1.0 9.26867314 58.0550978538
-2.18E+00
163 P_Mix/Diag. 0.40E+00 1.0 9.78865589 61.5328639690
3.48E+00
164 P_Mix/Diag. 0.40E+00 1.0 9.48925035 49.8176648230
-1.17E+01
165 P_Mix/Diag. 0.40E+00 1.0 8.53209401 55.5804339792
5.76E+00
166 P_Mix/Diag. 0.40E+00 1.0 8.70540359 62.7955103361
7.22E+00
167 P_Mix/Diag. 0.40E+00 1.0 9.73087669 56.4101848239
-6.39E+00
168 P_Mix/Diag. 0.40E+00 1.0 9.00400688 66.9431514688
1.05E+01
169 P_Mix/Diag. 0.40E+00 1.0 9.21081562 46.5201277293
-2.04E+01
170 P_Mix/Diag. 0.40E+00 1.0 8.06147809 57.5494987715
1.10E+01
171 P_Mix/Diag. 0.40E+00 1.0 9.65528647 61.1982550833
3.65E+00
172 P_Mix/Diag. 0.40E+00 1.0 9.12089266 50.1352146054
-1.11E+01
173 P_Mix/Diag. 0.40E+00 1.0 9.24198361 63.4258196682
1.33E+01
174 P_Mix/Diag. 0.40E+00 1.0 9.34087295 44.7854243859
-1.86E+01
175 P_Mix/Diag. 0.40E+00 1.0 8.15835937 55.2968775878
1.05E+01
176 P_Mix/Diag. 0.40E+00 1.0 8.45061334 58.3111724176
3.01E+00
177 P_Mix/Diag. 0.40E+00 1.0 10.00685059 44.7293921872
-1.36E+01
178 P_Mix/Diag. 0.40E+00 1.0 8.93154198 60.9672055803
1.62E+01
179 P_Mix/Diag. 0.40E+00 1.0 9.53267306 42.8979371075
-1.81E+01
180 P_Mix/Diag. 0.40E+00 1.0 8.11214571 52.7660835078
9.87E+00
181 P_Mix/Diag. 0.40E+00 1.0 8.04187210 51.6051927219
-1.16E+00
182 P_Mix/Diag. 0.40E+00 1.0 9.98579819 42.4328985818
-9.17E+00
183 P_Mix/Diag. 0.40E+00 1.0 7.90561196 54.9628079227
1.25E+01
184 P_Mix/Diag. 0.40E+00 1.0 9.62034488 40.9797692879
-1.40E+01
185 P_Mix/Diag. 0.40E+00 1.0 8.64566321 49.3114274918
8.33E+00
186 P_Mix/Diag. 0.40E+00 1.0 8.09341381 43.4283783480
-5.88E+00
187 P_Mix/Diag. 0.40E+00 1.0 10.09989857 40.4666352757
-2.96E+00
188 P_Mix/Diag. 0.40E+00 1.0 7.84092862 48.1566461463
7.69E+00
189 P_Mix/Diag. 0.40E+00 1.0 10.54701109 38.3120017440
-9.84E+00
190 P_Mix/Diag. 0.40E+00 1.0 7.65963563 47.2978075277
8.99E+00
191 P_Mix/Diag. 0.40E+00 1.0 8.82655355 36.0145019401
-1.13E+01
192 P_Mix/Diag. 0.40E+00 1.0 10.16552791 39.4752731949
3.46E+00
193 P_Mix/Diag. 0.40E+00 1.0 9.16143779 41.8281096106
2.35E+00
194 P_Mix/Diag. 0.40E+00 1.0 10.45067293 38.3402598591
-3.49E+00
195 P_Mix/Diag. 0.40E+00 1.0 7.12034065 49.6576862678
1.13E+01
196 P_Mix/Diag. 0.40E+00 1.0 10.28650991 32.8312466469
-1.68E+01
197 P_Mix/Diag. 0.40E+00 1.0 10.98702576 42.3474262741
9.52E+00
198 P_Mix/Diag. 0.40E+00 1.0 8.21493388 50.3070413691
7.96E+00
199 P_Mix/Diag. 0.40E+00 1.0 10.22132845 52.2525678438
1.95E+00
200 P_Mix/Diag. 0.40E+00 1.0 9.27681105 54.9782519868
2.73E+00
201 P_Mix/Diag. 0.40E+00 1.0 10.27192829 41.6727961239
-1.33E+01
202 P_Mix/Diag. 0.40E+00 1.0 9.77674760 54.1448563449
1.25E+01
203 P_Mix/Diag. 0.40E+00 1.0 8.79133580 60.9935658524
6.85E+00
204 P_Mix/Diag. 0.40E+00 1.0 10.12918806 58.3371352730
-2.66E+00
205 P_Mix/Diag. 0.40E+00 1.0 9.22879284 65.7101206561
7.37E+00
206 P_Mix/Diag. 0.40E+00 1.0 9.07884382 48.6068394568
-1.71E+01
207 P_Mix/Diag. 0.40E+00 1.0 8.25086284 55.6070385965
7.00E+00
208 P_Mix/Diag. 0.40E+00 1.0 8.72190880 62.6006837941
6.99E+00
209 P_Mix/Diag. 0.40E+00 1.0 9.21094231 55.6387534209
-6.96E+00
210 P_Mix/Diag. 0.40E+00 1.0 9.23080329 65.8312702279
1.02E+01
211 P_Mix/Diag. 0.40E+00 1.0 9.35283921 46.4250645325
-1.94E+01
212 P_Mix/Diag. 0.40E+00 1.0 8.42902313 57.5667948366
1.11E+01
213 P_Mix/Diag. 0.40E+00 1.0 9.71343590 62.0993425113
4.53E+00
214 P_Mix/Diag. 0.40E+00 1.0 9.13549309 48.3581309277
-1.37E+01
215 P_Mix/Diag. 0.40E+00 1.0 8.83474087 63.2776909511
1.49E+01
216 P_Mix/Diag. 0.40E+00 1.0 9.04015989 44.8247622585
-1.85E+01
217 P_Mix/Diag. 0.40E+00 1.0 8.18291969 54.5220495071
9.70E+00
218 P_Mix/Diag. 0.40E+00 1.0 8.64837300 56.8202112011
2.30E+00
219 P_Mix/Diag. 0.40E+00 1.0 9.72823103 44.6435629534
-1.22E+01
220 P_Mix/Diag. 0.40E+00 1.0 8.51060602 59.1106662021
1.45E+01
221 P_Mix/Diag. 0.40E+00 1.0 9.54206080 42.2043069107
-1.69E+01
222 P_Mix/Diag. 0.40E+00 1.0 8.26139867 52.4825816791
1.03E+01
223 P_Mix/Diag. 0.40E+00 1.0 7.97638473 49.6466488822
-2.84E+00
224 P_Mix/Diag. 0.40E+00 1.0 10.24423608 42.2084583762
-7.44E+00
225 P_Mix/Diag. 0.40E+00 1.0 7.92258144 53.5066365441
1.13E+01
226 P_Mix/Diag. 0.40E+00 1.0 10.81481868 40.0813754556
-1.34E+01
227 P_Mix/Diag. 0.40E+00 1.0 8.41891376 49.5349575857
9.45E+00
228 P_Mix/Diag. 0.40E+00 1.0 7.84484728 41.3395892135
-8.20E+00
229 P_Mix/Diag. 0.40E+00 1.0 10.13559982 40.0532485524
-1.29E+00
230 P_Mix/Diag. 0.40E+00 1.0 7.96003678 46.5866299772
6.53E+00
231 P_Mix/Diag. 0.40E+00 1.0 10.89928453 37.5801318516
-9.01E+00
232 P_Mix/Diag. 0.40E+00 1.0 7.65665779 47.3421566312
9.76E+00
233 P_Mix/Diag. 0.40E+00 1.0 8.95985631 35.3627355820
-1.20E+01
234 P_Mix/Diag. 0.40E+00 1.0 11.05747790 38.8262543066
3.46E+00
235 P_Mix/Diag. 0.40E+00 1.0 9.38474435 42.0558055207
3.23E+00
236 P_Mix/Diag. 0.40E+00 1.0 10.00959808 42.2404872463
1.85E-01
237 P_Mix/Diag. 0.40E+00 1.0 7.80368128 51.4826377205
9.24E+00
238 P_Mix/Diag. 0.40E+00 1.0 11.22267891 33.7052866988
-1.78E+01
239 P_Mix/Diag. 0.40E+00 1.0 10.02074328 45.9951220147
1.23E+01
240 P_Mix/Diag. 0.40E+00 1.0 7.84378215 54.6518404089
8.66E+00
241 P_Mix/Diag. 0.40E+00 1.0 10.53073315 56.5999988557
1.95E+00
242 P_Mix/Diag. 0.40E+00 1.0 8.91982886 56.6647388424
6.47E-02
243 P_Mix/Diag. 0.40E+00 1.0 9.86760358 45.5250550654
-1.11E+01
244 P_Mix/Diag. 0.40E+00 1.0 9.12298061 55.9654357827
1.04E+01
245 P_Mix/Diag. 0.40E+00 1.0 9.12428932 63.4114727714
7.45E+00
246 P_Mix/Diag. 0.40E+00 1.0 10.15289836 57.4337791365
-5.98E+00
247 P_Mix/Diag. 0.40E+00 1.0 8.88411758 67.9975641874
1.06E+01
248 P_Mix/Diag. 0.40E+00 1.0 9.22492541 46.9966020780
-2.10E+01
249 P_Mix/Diag. 0.40E+00 1.0 7.74925573 56.6236433011
9.63E+00
250 P_Mix/Diag. 0.40E+00 1.0 9.19979374 62.3458400173
5.72E+00
251 P_Mix/Diag. 0.40E+00 1.0 9.28836548 52.1881767273
-1.02E+01
252 P_Mix/Diag. 0.40E+00 1.0 9.11062720 63.9444040472
1.18E+01
253 P_Mix/Diag. 0.40E+00 1.0 9.33654238 45.2224282111
-1.87E+01
254 P_Mix/Diag. 0.40E+00 1.0 8.53465975 55.9266140851
1.07E+01
255 P_Mix/Diag. 0.40E+00 1.0 9.09842927 60.2176632795
4.29E+00
256 P_Mix/Diag. 0.40E+00 1.0 9.62786051 46.1567574356
-1.41E+01
257 P_Mix/Diag. 0.40E+00 1.0 8.87921382 62.0117282642
1.59E+01
258 P_Mix/Diag. 0.40E+00 1.0 9.28493829 43.9950639800
-1.80E+01
259 P_Mix/Diag. 0.40E+00 1.0 8.09796302 53.4263141965
9.43E+00
260 P_Mix/Diag. 0.40E+00 1.0 8.05150159 54.3551935702
9.29E-01
261 P_Mix/Diag. 0.40E+00 1.0 9.74281886 42.9357044259
-1.14E+01
262 P_Mix/Diag. 0.40E+00 1.0 8.24628813 57.0050423337
1.41E+01
263 P_Mix/Diag. 0.40E+00 1.0 9.61248910 40.9378017114
-1.61E+01
264 P_Mix/Diag. 0.40E+00 1.0 8.63800571 51.4583696707
1.05E+01
265 P_Mix/Diag. 0.40E+00 1.0 7.91159407 46.6516660183
-4.81E+00
266 P_Mix/Diag. 0.40E+00 1.0 10.36666748 40.8100692378
-5.84E+00
267 P_Mix/Diag. 0.40E+00 1.0 7.87160081 51.0396433843
1.02E+01
268 P_Mix/Diag. 0.40E+00 1.0 10.03825266 39.2518955279
-1.18E+01
269 P_Mix/Diag. 0.40E+00 1.0 8.21821895 48.3250590810
9.07E+00
270 P_Mix/Diag. 0.40E+00 1.0 8.32596063 38.2058417741
-1.01E+01
271 P_Mix/Diag. 0.40E+00 1.0 9.89534823 39.2016170010
9.96E-01
272 P_Mix/Diag. 0.40E+00 1.0 8.28940585 44.4721957329
5.27E+00
273 P_Mix/Diag. 0.40E+00 1.0 11.03833322 37.4797035426
-6.99E+00
274 P_Mix/Diag. 0.40E+00 1.0 7.58070050 47.3737915270
9.89E+00
275 P_Mix/Diag. 0.40E+00 1.0 9.23037983 34.2354771760
-1.31E+01
276 P_Mix/Diag. 0.40E+00 1.0 11.15199395 39.1974089211
4.96E+00
277 P_Mix/Diag. 0.40E+00 1.0 8.82994623 43.9499392044
4.75E+00
278 P_Mix/Diag. 0.40E+00 1.0 10.12125210 45.8692419471
1.92E+00
279 P_Mix/Diag. 0.40E+00 1.0 7.87936022 52.8406213092
6.97E+00
280 P_Mix/Diag. 0.40E+00 1.0 11.42367377 34.5133352897
-1.83E+01
281 P_Mix/Diag. 0.40E+00 1.0 9.45569452 48.9700764548
1.45E+01
282 P_Mix/Diag. 0.40E+00 1.0 7.95703500 57.4043075836
8.43E+00
283 P_Mix/Diag. 0.40E+00 1.0 9.74774353 57.1413839358
-2.63E-01
284 P_Mix/Diag. 0.40E+00 1.0 9.69803101 59.3752770086
2.23E+00
285 P_Mix/Diag. 0.40E+00 1.0 9.64654554 48.5987233957
-1.08E+01
286 P_Mix/Diag. 0.40E+00 1.0 8.63517841 55.7598835599
7.16E+00
287 P_Mix/Diag. 0.40E+00 1.0 8.91185975 63.0333904746
7.27E+00
288 P_Mix/Diag. 0.40E+00 1.0 10.10969251 56.8054989745
-6.23E+00
289 P_Mix/Diag. 0.40E+00 1.0 8.89260886 67.1311287019
1.03E+01
290 P_Mix/Diag. 0.40E+00 1.0 9.11260664 46.9957376064
-2.01E+01
291 P_Mix/Diag. 0.40E+00 1.0 7.78036590 56.9757453084
9.98E+00
292 P_Mix/Diag. 0.40E+00 1.0 9.47509557 61.6120844444
4.64E+00
293 P_Mix/Diag. 0.40E+00 1.0 9.27910451 50.7695394617
-1.08E+01
294 P_Mix/Diag. 0.40E+00 1.0 9.26214749 63.5514106768
1.28E+01
295 P_Mix/Diag. 0.40E+00 1.0 9.22299509 45.1423101652
-1.84E+01
296 P_Mix/Diag. 0.40E+00 1.0 8.27343678 55.3143734985
1.02E+01
297 P_Mix/Diag. 0.40E+00 1.0 8.66200050 59.4128621227
4.10E+00
298 P_Mix/Diag. 0.40E+00 1.0 9.93088605 45.5172485786
-1.39E+01
299 P_Mix/Diag. 0.40E+00 1.0 8.92988945 61.6473724515
1.61E+01
300 P_Mix/Diag. 0.40E+00 1.0 9.20981922 43.9341682815
-1.77E+01
301 P_Mix/Diag. 0.40E+00 1.0 8.07484497 53.2037948004
9.27E+00
302 P_Mix/Diag. 0.40E+00 1.0 8.09193693 53.7093911092
5.06E-01
303 P_Mix/Diag. 0.40E+00 1.0 9.76722171 42.6081788434
-1.11E+01
304 P_Mix/Diag. 0.40E+00 1.0 7.95059105 56.0817386523
1.35E+01
305 P_Mix/Diag. 0.40E+00 1.0 9.62941117 41.2651520222
-1.48E+01
306 P_Mix/Diag. 0.40E+00 1.0 8.57411677 50.5696152633
9.30E+00
307 P_Mix/Diag. 0.40E+00 1.0 7.85276455 45.6379853147
-4.93E+00
308 P_Mix/Diag. 0.40E+00 1.0 10.31631065 40.6032423360
-5.03E+00
309 P_Mix/Diag. 0.40E+00 1.0 7.98064879 50.2075648280
9.60E+00
310 P_Mix/Diag. 0.40E+00 1.0 10.10212907 39.0790935578
-1.11E+01
311 P_Mix/Diag. 0.40E+00 1.0 8.13219728 47.4019364799
8.32E+00
312 P_Mix/Diag. 0.40E+00 1.0 8.56704944 37.7882019342
-9.61E+00
313 P_Mix/Diag. 0.40E+00 1.0 9.89252517 38.8499009007
1.06E+00
314 P_Mix/Diag. 0.40E+00 1.0 8.17684997 43.6059719905
4.76E+00
315 P_Mix/Diag. 0.40E+00 1.0 10.92831153 36.9058865635
-6.70E+00
316 P_Mix/Diag. 0.40E+00 1.0 7.22389000 47.7278789486
1.08E+01
317 P_Mix/Diag. 0.40E+00 1.0 9.35172650 33.6496167733
-1.41E+01
318 P_Mix/Diag. 0.40E+00 1.0 11.09412668 39.4137914330
5.76E+00
319 P_Mix/Diag. 0.40E+00 1.0 8.78188492 44.2160439237
4.80E+00
320 P_Mix/Diag. 0.40E+00 1.0 10.29027501 47.0596086107
2.84E+00
321 P_Mix/Diag. 0.40E+00 1.0 7.97591912 53.0589105491
6.00E+00
322 P_Mix/Diag. 0.40E+00 1.0 11.48454802 34.8697471959
-1.82E+01
323 P_Mix/Diag. 0.40E+00 1.0 9.51111027 49.7438515399
1.49E+01
324 P_Mix/Diag. 0.40E+00 1.0 8.33095710 58.2685930336
8.52E+00
325 P_Mix/Diag. 0.40E+00 1.0 9.45214978 57.0251557543
-1.24E+00
326 P_Mix/Diag. 0.40E+00 1.0 9.78970623 60.3506050227
3.33E+00
327 P_Mix/Diag. 0.40E+00 1.0 9.58058570 49.0611909986
-1.13E+01
328 P_Mix/Diag. 0.40E+00 1.0 8.58146846 55.8287671456
6.77E+00
329 P_Mix/Diag. 0.40E+00 1.0 8.85780517 63.0762742454
7.25E+00
330 P_Mix/Diag. 0.40E+00 1.0 10.09005788 56.4721159045
-6.60E+00
331 P_Mix/Diag. 0.40E+00 1.0 8.92119115 67.0087930265
1.05E+01
332 P_Mix/Diag. 0.40E+00 1.0 9.12099018 46.9243542105
-2.01E+01
333 P_Mix/Diag. 0.40E+00 1.0 7.86857211 57.0048459640
1.01E+01
334 P_Mix/Diag. 0.40E+00 1.0 9.54803488 61.4199001181
4.42E+00
335 P_Mix/Diag. 0.40E+00 1.0 9.23980218 50.5896777841
-1.08E+01
336 P_Mix/Diag. 0.40E+00 1.0 9.33437334 63.6061687125
1.30E+01
337 P_Mix/Diag. 0.40E+00 1.0 9.26999373 45.0099552372
-1.86E+01
338 P_Mix/Diag. 0.40E+00 1.0 8.21967881 55.2916969466
1.03E+01
339 P_Mix/Diag. 0.40E+00 1.0 8.55834482 59.0624144027
3.77E+00
340 P_Mix/Diag. 0.40E+00 1.0 10.01399704 45.3247550687
-1.37E+01
341 P_Mix/Diag. 0.40E+00 1.0 8.93858980 61.5086978701
1.62E+01
342 P_Mix/Diag. 0.40E+00 1.0 9.28448022 43.8591568525
-1.76E+01
343 P_Mix/Diag. 0.40E+00 1.0 8.05203949 53.0018106955
9.14E+00
344 P_Mix/Diag. 0.40E+00 1.0 8.12376634 53.4258912412
4.24E-01
345 P_Mix/Diag. 0.40E+00 1.0 9.75781500 42.3828112372
-1.10E+01
346 P_Mix/Diag. 0.40E+00 1.0 8.03583299 55.5596838517
1.32E+01
347 P_Mix/Diag. 0.40E+00 1.0 9.60831209 41.5069852951
-1.41E+01
348 P_Mix/Diag. 0.40E+00 1.0 8.60351470 49.8455027469
8.34E+00
349 P_Mix/Diag. 0.40E+00 1.0 7.95093219 45.2725087933
-4.57E+00
350 P_Mix/Diag. 0.40E+00 1.0 10.30727919 40.4084826811
-4.86E+00
351 P_Mix/Diag. 0.40E+00 1.0 7.98184885 49.6818925297
9.27E+00
352 P_Mix/Diag. 0.40E+00 1.0 10.52650829 38.6372681231
-1.10E+01
353 P_Mix/Diag. 0.40E+00 1.0 7.89167934 47.3215274522
8.68E+00
354 P_Mix/Diag. 0.40E+00 1.0 8.58891073 37.3489606127
-9.97E+00
355 P_Mix/Diag. 0.40E+00 1.0 9.91049771 38.7170697397
1.37E+00
356 P_Mix/Diag. 0.40E+00 1.0 8.23089900 42.6772912256
3.96E+00
357 P_Mix/Diag. 0.40E+00 1.0 10.84150083 36.8368715711
-5.84E+00
358 P_Mix/Diag. 0.40E+00 1.0 7.16330105 48.4291280302
1.16E+01
359 P_Mix/Diag. 0.40E+00 1.0 9.53369335 32.8406515788
-1.56E+01
360 P_Mix/Diag. 0.40E+00 1.0 10.84012347 39.7628752349
6.92E+00
361 P_Mix/Diag. 0.40E+00 1.0 8.59019151 45.1252408347
5.36E+00
362 P_Mix/Diag. 0.40E+00 1.0 10.90131712 49.3388258453
4.21E+00
363 P_Mix/Diag. 0.40E+00 1.0 9.43548736 53.4082201505
4.07E+00
364 P_Mix/Diag. 0.40E+00 1.0 11.46612286 35.6193818189
-1.78E+01
365 P_Mix/Diag. 0.40E+00 1.0 9.71080932 51.3959130578
1.58E+01
366 P_Mix/Diag. 0.40E+00 1.0 8.41620886 60.2292736469
8.83E+00
367 P_Mix/Diag. 0.40E+00 1.0 9.26695224 58.0582659541
-2.17E+00
368 P_Mix/Diag. 0.40E+00 1.0 9.78908871 61.5197095401
3.46E+00
369 P_Mix/Diag. 0.40E+00 1.0 9.49048813 49.8248218490
-1.17E+01
370 P_Mix/Diag. 0.40E+00 1.0 8.53256360 55.5740413332
5.75E+00
371 P_Mix/Diag. 0.40E+00 1.0 8.70571789 62.7956699188
7.22E+00
372 P_Mix/Diag. 0.40E+00 1.0 9.73272784 56.4096858169
-6.39E+00
373 P_Mix/Diag. 0.40E+00 1.0 9.00389178 66.9431438295
1.05E+01
374 P_Mix/Diag. 0.40E+00 1.0 9.21064288 46.5193201991
-2.04E+01
375 P_Mix/Diag. 0.40E+00 1.0 8.05968513 57.5483306848
1.10E+01
376 P_Mix/Diag. 0.40E+00 1.0 9.65523830 61.1972794218
3.65E+00
377 P_Mix/Diag. 0.40E+00 1.0 9.12127617 50.1374682789
-1.11E+01
378 P_Mix/Diag. 0.40E+00 1.0 9.24219065 63.4262758096
1.33E+01
379 P_Mix/Diag. 0.40E+00 1.0 9.34148284 44.7860262515
-1.86E+01
380 P_Mix/Diag. 0.40E+00 1.0 8.15877491 55.2965375683
1.05E+01
381 P_Mix/Diag. 0.40E+00 1.0 8.45067749 58.3117966579
3.02E+00
382 P_Mix/Diag. 0.40E+00 1.0 10.00663850 44.7309849993
-1.36E+01
383 P_Mix/Diag. 0.40E+00 1.0 8.93193108 60.9680834641
1.62E+01
384 P_Mix/Diag. 0.40E+00 1.0 9.53187425 42.9002309989
-1.81E+01
385 P_Mix/Diag. 0.40E+00 1.0 8.11187678 52.7656132721
9.87E+00
386 P_Mix/Diag. 0.40E+00 1.0 8.04191435 51.6082715700
-1.16E+00
387 P_Mix/Diag. 0.40E+00 1.0 9.98545442 42.4321912133
-9.18E+00
388 P_Mix/Diag. 0.40E+00 1.0 7.90537241 54.9639418172
1.25E+01
389 P_Mix/Diag. 0.40E+00 1.0 9.62003204 40.9807108004
-1.40E+01
390 P_Mix/Diag. 0.40E+00 1.0 8.64590168 49.3117836869
8.33E+00
391 P_Mix/Diag. 0.40E+00 1.0 8.09361190 43.4317509399
-5.88E+00
392 P_Mix/Diag. 0.40E+00 1.0 10.10038907 40.4667343059
-2.97E+00
393 P_Mix/Diag. 0.40E+00 1.0 7.84125559 48.1600245923
7.69E+00
394 P_Mix/Diag. 0.40E+00 1.0 10.54692594 38.3123365118
-9.85E+00
395 P_Mix/Diag. 0.40E+00 1.0 7.65987268 47.2994418640
8.99E+00
396 P_Mix/Diag. 0.40E+00 1.0 8.82578404 36.0161556881
-1.13E+01
397 P_Mix/Diag. 0.40E+00 1.0 10.16564010 39.4746328122
3.46E+00
398 P_Mix/Diag. 0.40E+00 1.0 9.15956723 41.8276970584
2.35E+00
399 P_Mix/Diag. 0.40E+00 1.0 10.45025193 38.3367341148
-3.49E+00
400 P_Mix/Diag. 0.40E+00 1.0 7.11883130 49.6576077221
1.13E+01
401 P_Mix/Diag. 0.40E+00 1.0 10.28601423 32.8317357033
-1.68E+01
402 P_Mix/Diag. 0.40E+00 1.0 10.98658350 42.3445737894
9.51E+00
403 P_Mix/Diag. 0.40E+00 1.0 8.21478946 50.3027785789
7.96E+00
404 P_Mix/Diag. 0.40E+00 1.0 10.22114924 52.2495245047
1.95E+00
405 P_Mix/Diag. 0.40E+00 1.0 9.27650451 54.9777393495
2.73E+00
406 P_Mix/Diag. 0.40E+00 1.0 10.27198775 41.6685764798
-1.33E+01
407 P_Mix/Diag. 0.40E+00 1.0 9.77608009 54.1430828251
1.25E+01
408 P_Mix/Diag. 0.40E+00 1.0 8.79069044 60.9923328862
6.85E+00
409 P_Mix/Diag. 0.40E+00 1.0 10.12947379 58.3385193529
-2.65E+00
410 P_Mix/Diag. 0.40E+00 1.0 9.22937751 65.7055993989
7.37E+00
411 P_Mix/Diag. 0.40E+00 1.0 9.07905061 48.6038615120
-1.71E+01
412 P_Mix/Diag. 0.40E+00 1.0 8.25068979 55.6129143784
7.01E+00
413 P_Mix/Diag. 0.40E+00 1.0 8.72004842 62.5942283883
6.98E+00
414 P_Mix/Diag. 0.40E+00 1.0 9.21323771 55.6435086485
-6.95E+00
415 P_Mix/Diag. 0.40E+00 1.0 9.23037297 65.8343263285
1.02E+01
416 P_Mix/Diag. 0.40E+00 1.0 9.35285319 46.4266309305
-1.94E+01
417 P_Mix/Diag. 0.40E+00 1.0 8.42977547 57.5683559123
1.11E+01
418 P_Mix/Diag. 0.40E+00 1.0 9.71341019 62.0998636281
4.53E+00
419 P_Mix/Diag. 0.40E+00 1.0 9.13439968 48.3609587200
-1.37E+01
420 P_Mix/Diag. 0.40E+00 1.0 8.83559371 63.2766952857
1.49E+01
421 P_Mix/Diag. 0.40E+00 1.0 9.04122818 44.8255482843
-1.85E+01
422 P_Mix/Diag. 0.40E+00 1.0 8.18280084 54.5228728527
9.70E+00
423 P_Mix/Diag. 0.40E+00 1.0 8.64858144 56.8224677038
2.30E+00
424 P_Mix/Diag. 0.40E+00 1.0 9.72857031 44.6438246467
-1.22E+01
425 P_Mix/Diag. 0.40E+00 1.0 8.51116690 59.1144462979
1.45E+01
426 P_Mix/Diag. 0.40E+00 1.0 9.54246566 42.2050359841
-1.69E+01
427 P_Mix/Diag. 0.40E+00 1.0 8.26087345 52.4840931130
1.03E+01
428 P_Mix/Diag. 0.40E+00 1.0 7.97627664 49.6482177224
-2.84E+00
429 P_Mix/Diag. 0.40E+00 1.0 10.24406497 42.2098838507
-7.44E+00
430 P_Mix/Diag. 0.40E+00 1.0 7.92287654 53.5089574545
1.13E+01
431 P_Mix/Diag. 0.40E+00 1.0 10.81404178 40.0829285103
-1.34E+01
432 P_Mix/Diag. 0.40E+00 1.0 8.41897196 49.5352105577
9.45E+00
433 P_Mix/Diag. 0.40E+00 1.0 7.84462134 41.3429870261
-8.19E+00
434 P_Mix/Diag. 0.40E+00 1.0 10.13618152 40.0536860884
-1.29E+00
435 P_Mix/Diag. 0.40E+00 1.0 7.95912243 46.5892261389
6.54E+00
436 P_Mix/Diag. 0.40E+00 1.0 10.89851805 37.5800164877
-9.01E+00
437 P_Mix/Diag. 0.40E+00 1.0 7.65655446 47.3421879283
9.76E+00
438 P_Mix/Diag. 0.40E+00 1.0 8.95972042 35.3632203022
-1.20E+01
439 P_Mix/Diag. 0.40E+00 1.0 11.05768311 38.8287864856
3.47E+00
440 P_Mix/Diag. 0.40E+00 1.0 9.38518949 42.0537364815
3.22E+00
441 P_Mix/Diag. 0.40E+00 1.0 10.01154873 42.2364045632
1.83E-01
442 P_Mix/Diag. 0.40E+00 1.0 7.80422143 51.4802974402
9.24E+00
443 P_Mix/Diag. 0.40E+00 1.0 11.22116129 33.7064994158
-1.78E+01
444 P_Mix/Diag. 0.40E+00 1.0 10.02416464 45.9899964339
1.23E+01
445 P_Mix/Diag. 0.40E+00 1.0 7.84495294 54.6436428356
8.65E+00
446 P_Mix/Diag. 0.40E+00 1.0 10.53420371 56.5908099621
1.95E+00
447 P_Mix/Diag. 0.40E+00 1.0 8.91964486 56.6590184028
6.82E-02
448 P_Mix/Diag. 0.40E+00 1.0 9.87047909 45.5162096124
-1.11E+01
449 P_Mix/Diag. 0.40E+00 1.0 9.12218218 55.9748050425
1.05E+01
450 P_Mix/Diag. 0.40E+00 1.0 9.12487913 63.4060311371
7.43E+00
451 P_Mix/Diag. 0.40E+00 1.0 10.15160390 57.4368414254
-5.97E+00
452 P_Mix/Diag. 0.40E+00 1.0 8.88381168 67.9956673900
1.06E+01
453 P_Mix/Diag. 0.40E+00 1.0 9.22529961 46.9983692561
-2.10E+01
454 P_Mix/Diag. 0.40E+00 1.0 7.74967869 56.6230734491
9.62E+00
455 P_Mix/Diag. 0.40E+00 1.0 9.19870836 62.3475234698
5.72E+00
456 P_Mix/Diag. 0.40E+00 1.0 9.28820982 52.1921671313
-1.02E+01
457 P_Mix/Diag. 0.40E+00 1.0 9.11061705 63.9440692420
1.18E+01
458 P_Mix/Diag. 0.40E+00 1.0 9.33669773 45.2236697145
-1.87E+01
459 P_Mix/Diag. 0.40E+00 1.0 8.53396010 55.9270682689
1.07E+01
460 P_Mix/Diag. 0.40E+00 1.0 9.09920395 60.2192770835
4.29E+00
461 P_Mix/Diag. 0.40E+00 1.0 9.62742369 46.1578006290
-1.41E+01
462 P_Mix/Diag. 0.40E+00 1.0 8.87912458 62.0132449341
1.59E+01
463 P_Mix/Diag. 0.40E+00 1.0 9.28488392 43.9948626856
-1.80E+01
464 P_Mix/Diag. 0.40E+00 1.0 8.09804434 53.4267887251
9.43E+00
465 P_Mix/Diag. 0.40E+00 1.0 8.05148700 54.3564792910
9.30E-01
466 P_Mix/Diag. 0.40E+00 1.0 9.74258908 42.9363831947
-1.14E+01
467 P_Mix/Diag. 0.40E+00 1.0 8.24652695 57.0060831784
1.41E+01
468 P_Mix/Diag. 0.40E+00 1.0 9.61243377 40.9381103413
-1.61E+01
469 P_Mix/Diag. 0.40E+00 1.0 8.63790960 51.4589791929
1.05E+01
470 P_Mix/Diag. 0.40E+00 1.0 7.91167839 46.6539021991
-4.81E+00
471 P_Mix/Diag. 0.40E+00 1.0 10.36666881 40.8105922905
-5.84E+00
472 P_Mix/Diag. 0.40E+00 1.0 7.87137110 51.0412546788
1.02E+01
473 P_Mix/Diag. 0.40E+00 1.0 10.03810462 39.2522398734
-1.18E+01
474 P_Mix/Diag. 0.40E+00 1.0 8.21828686 48.3264086950
9.07E+00
475 P_Mix/Diag. 0.40E+00 1.0 8.32559103 38.2067304967
-1.01E+01
476 P_Mix/Diag. 0.40E+00 1.0 9.89534858 39.2018664072
9.95E-01
477 P_Mix/Diag. 0.40E+00 1.0 8.28947158 44.4736413476
5.27E+00
478 P_Mix/Diag. 0.40E+00 1.0 11.03828866 37.4799389973
-6.99E+00
479 P_Mix/Diag. 0.40E+00 1.0 7.58099690 47.3737466883
9.89E+00
480 P_Mix/Diag. 0.40E+00 1.0 9.23003535 34.2358664190
-1.31E+01
481 P_Mix/Diag. 0.40E+00 1.0 11.15195695 39.1971415997
4.96E+00
482 P_Mix/Diag. 0.40E+00 1.0 8.82992910 43.9498089566
4.75E+00
483 P_Mix/Diag. 0.40E+00 1.0 10.12104410 45.8683756831
1.92E+00
484 P_Mix/Diag. 0.40E+00 1.0 7.87928476 52.8401747535
6.97E+00
485 P_Mix/Diag. 0.40E+00 1.0 11.42362920 34.5134392428
-1.83E+01
486 P_Mix/Diag. 0.40E+00 1.0 9.45567827 48.9692426470
1.45E+01
487 P_Mix/Diag. 0.40E+00 1.0 7.95678744 57.4037425183
8.43E+00
488 P_Mix/Diag. 0.40E+00 1.0 9.74790701 57.1414802836
-2.62E-01
489 P_Mix/Diag. 0.40E+00 1.0 9.69795921 59.3744841784
2.23E+00
490 P_Mix/Diag. 0.40E+00 1.0 9.64662596 48.5984926986
-1.08E+01
491 P_Mix/Diag. 0.40E+00 1.0 8.63530806 55.7597373447
7.16E+00
492 P_Mix/Diag. 0.40E+00 1.0 8.91190351 63.0333927585
7.27E+00
493 P_Mix/Diag. 0.40E+00 1.0 10.10972185 56.8057722461
-6.23E+00
494 P_Mix/Diag. 0.40E+00 1.0 8.89257917 67.1311687837
1.03E+01
495 P_Mix/Diag. 0.40E+00 1.0 9.11260335 46.9957749545
-2.01E+01
496 P_Mix/Diag. 0.40E+00 1.0 7.78032919 56.9757068446
9.98E+00
497 P_Mix/Diag. 0.40E+00 1.0 9.47506239 61.6121781093
4.64E+00
498 P_Mix/Diag. 0.40E+00 1.0 9.27911933 50.7696993470
-1.08E+01
499 P_Mix/Diag. 0.40E+00 1.0 9.26210462 63.5513867766
1.28E+01
500 P_Mix/Diag. 0.40E+00 1.0 9.22297917 45.1423624766
-1.84E+01
Leaving inner SCF loop after reaching 500 steps.
Electronic density on regular grids: -255.9999999991
0.0000000009
Core density on regular grids: 255.9999999562
-0.0000000438
Total charge density on r-space grids: -0.0000000429
Total charge density g-space grids: -0.0000000429
Overlap energy of the core charge distribution:
0.00000000021129
Self energy of the core charge distribution:
-656.51151540102558
Core Hamiltonian energy:
301.90566640921327
Hartree energy:
483.48197973778508
Exchange-correlation energy:
-83.73376826959297
Total energy:
45.14236247659115
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
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