[CP2K-user] convergence problem with diagonalization for magnetism and conductive metal oxide
y...@163.com
yis... at 163.com
Sun Apr 11 12:10:46 UTC 2021
Dear developers
I’m writing to ask for your help with SCF convergence issues. I have been
trying to run an SCF calculation with a Co2(II)Mo3(IV)O8 (110) 2-layer slab
model Owning to the low zero bandgaps (Co2(II)Mo3(IV)O8 one of the most
important conductive metal oxide), I selected diagonalization as
convergence algorithm. However, this calculation is not converged. Could
you please explain the reasons? I try to use diagonalization before with
smearing at 300 K and 1000 K electronic temperature but it doesn’t work. I
tried all 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 0.0007 can be reached. I tried to change
the value of ALPHA, but it also doesn’t work. The SCF cycle never
converges. I believe there are problems with my input. Could someone give
me some suggestions?
I would very much appreciate it if you could give some advice or feedback
on my input files (enclosed).
Thank you in advance for your help.
Sichi Yi
Chongqing University
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DBCSR| CPU Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2021-04-11 18:21:56.344
***** ** *** *** ** PROGRAM STARTED ON h2112.para.cstc
** **** ****** PROGRAM STARTED BY sc32189
***** ** ** ** ** PROGRAM PROCESS ID 13683
**** ** ******* ** PROGRAM STARTED IN /public3/home/sc32189/11-3
CP2K| version string: CP2K version 7.1
CP2K| source code revision number: git:e635599
CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack max_contr=4 mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Jan 6 14:34:24 CST 2020
CP2K| Program compiled on ln1.para.cstc
CP2K| Program compiled for Linux-x86-64-intel
CP2K| Data directory path /public1/home/deploy/cstc9-cp2k/cp2k-7.1.0/data
CP2K| Input file name cp2k.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /public3/home/sc32189/data/BASIS_MOLOPT
GLOBAL| Potential file name /public3/home/sc32189/data/GTH_POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name cp2k
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type ENERGY_FORCE
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 24
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) CPU E5-2678 v3 @ 2.50GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 65877884 65877884 65877884 65877884
MEMORY| MemFree 45583028 45583028 45583028 45583028
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 15562148 15562148 15562148 15562148
MEMORY| Slab 851916 851916 851916 851916
MEMORY| SReclaimable 294536 294536 294536 294536
MEMORY| MemLikelyFree 61439712 61439712 61439712 61439712
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
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** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2019) **
** **
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TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 6
- Atoms: 64
- Shell sets: 64
- Shells: 398
- Primitive Cartesian functions: 360
- Cartesian basis functions: 1338
- Spherical basis functions: 1170
Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 4
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 300
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 500 500
--------------------------------------------------------
Mixing method: KERKER_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 4000.0
Electronic temperature [a.u.]: 1.27E-02
Accuracy threshold: 1.00E-10
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-04
max_scf 2
No outer loop optimization
step_size 5.00E-01
Spin 1
Number of electrons: 320
Number of occupied orbitals: 320
Number of molecular orbitals: 820
Spin 2
Number of electrons: 308
Number of occupied orbitals: 308
Number of molecular orbitals: 808
Number of orbital functions: 1170
Number of independent orbital functions: 1170
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:280 :: User requested to restart the ***
*** wavefunction from the file named: ./cp2k-RESTART.wfn. This file does ***
*** not exist. Please check the existence of the file or change properly ***
*** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***
*** using ATOMIC GUESS. ***
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.10E+00 3.6 0.91828589 -3310.4323754513 -3.31E+03
2 Kerker/Diag.0.10E+00 4.9 0.10859948 -3212.2630895323 9.82E+01
3 Kerker/Diag.0.10E+00 4.8 0.26297516 -3223.4626859677 -1.12E+01
4 Kerker/Diag.0.10E+00 4.6 0.28019196 -3241.9790471492 -1.85E+01
5 Kerker/Diag.0.10E+00 4.6 0.15779508 -3261.0685822893 -1.91E+01
6 Kerker/Diag.0.10E+00 4.6 0.07174161 -3275.9526626615 -1.49E+01
7 Kerker/Diag.0.10E+00 4.6 0.04845492 -3286.3811307754 -1.04E+01
8 Kerker/Diag.0.10E+00 4.7 0.03393420 -3293.3463702785 -6.97E+00
9 Kerker/Diag.0.10E+00 4.6 0.02463003 -3298.0394708764 -4.69E+00
10 Kerker/Diag.0.10E+00 4.7 0.01848159 -3301.3153577780 -3.28E+00
11 Kerker/Diag.0.10E+00 4.6 0.01437143 -3303.7117447402 -2.40E+00
12 Kerker/Diag.0.10E+00 4.5 0.01166017 -3305.5558132119 -1.84E+00
13 Kerker/Diag.0.10E+00 4.4 0.00991263 -3307.0396961336 -1.48E+00
14 Kerker/Diag.0.10E+00 4.3 0.00874073 -3308.2704199528 -1.23E+00
15 Kerker/Diag.0.10E+00 4.3 0.00790131 -3309.3087510947 -1.04E+00
16 Kerker/Diag.0.10E+00 4.5 0.00725282 -3310.1889720125 -8.80E-01
17 Kerker/Diag.0.10E+00 4.2 0.00671775 -3310.9343440592 -7.45E-01
18 Kerker/Diag.0.10E+00 4.2 0.00625382 -3311.5617432860 -6.27E-01
19 Kerker/Diag.0.10E+00 4.4 0.00583645 -3312.0852679025 -5.24E-01
20 Kerker/Diag.0.10E+00 4.2 0.00545615 -3312.5177157438 -4.32E-01
21 Kerker/Diag.0.10E+00 4.3 0.00514216 -3312.8704274542 -3.53E-01
22 Kerker/Diag.0.10E+00 4.3 0.00501903 -3313.1536159889 -2.83E-01
23 Kerker/Diag.0.10E+00 4.5 0.00489448 -3313.3757236951 -2.22E-01
24 Kerker/Diag.0.10E+00 4.2 0.00476343 -3313.5441073867 -1.68E-01
25 Kerker/Diag.0.10E+00 4.3 0.00463470 -3313.6665233451 -1.22E-01
26 Kerker/Diag.0.10E+00 4.4 0.00450647 -3313.7494104005 -8.29E-02
27 Kerker/Diag.0.10E+00 4.4 0.00438340 -3313.7981928982 -4.88E-02
28 Kerker/Diag.0.10E+00 4.6 0.00425828 -3313.8173898142 -1.92E-02
29 Kerker/Diag.0.10E+00 4.4 0.00413822 -3313.8112141904 6.18E-03
30 Kerker/Diag.0.10E+00 4.4 0.00401710 -3313.7830883114 2.81E-02
31 Kerker/Diag.0.10E+00 4.3 0.00390109 -3313.7373298779 4.58E-02
32 Kerker/Diag.0.10E+00 4.4 0.00378651 -3313.6765504791 6.08E-02
33 Kerker/Diag.0.10E+00 4.4 0.00367688 -3313.6033894212 7.32E-02
34 Kerker/Diag.0.10E+00 4.2 0.00357017 -3313.5197599084 8.36E-02
35 Kerker/Diag.0.10E+00 4.4 0.00346388 -3313.4275284011 9.22E-02
36 Kerker/Diag.0.10E+00 4.6 0.00336304 -3313.3292696789 9.83E-02
37 Kerker/Diag.0.10E+00 4.4 0.00326486 -3313.2258372994 1.03E-01
38 Kerker/Diag.0.10E+00 4.2 0.00316798 -3313.1191060656 1.07E-01
39 Kerker/Diag.0.10E+00 4.6 0.00307505 -3313.0095990843 1.10E-01
40 Kerker/Diag.0.10E+00 4.4 0.00298437 -3312.8984809092 1.11E-01
41 Kerker/Diag.0.10E+00 4.4 0.00289599 -3312.7866349577 1.12E-01
42 Kerker/Diag.0.10E+00 4.4 0.00281300 -3312.6751977335 1.11E-01
43 Kerker/Diag.0.10E+00 4.7 0.00273073 -3312.5634717348 1.12E-01
44 Kerker/Diag.0.10E+00 4.6 0.00265035 -3312.4530391288 1.10E-01
45 Kerker/Diag.0.10E+00 4.5 0.00257266 -3312.3442379350 1.09E-01
46 Kerker/Diag.0.10E+00 4.6 0.00249865 -3312.2373559160 1.07E-01
47 Kerker/Diag.0.10E+00 4.5 0.00242651 -3312.1323832872 1.05E-01
48 Kerker/Diag.0.10E+00 4.3 0.00235638 -3312.0297743014 1.03E-01
49 Kerker/Diag.0.10E+00 4.3 0.00228902 -3311.9294009809 1.00E-01
50 Kerker/Diag.0.10E+00 4.7 0.00222245 -3311.8315402902 9.79E-02
51 Kerker/Diag.0.10E+00 4.4 0.00215902 -3311.7368912152 9.46E-02
52 Kerker/Diag.0.10E+00 4.6 0.00209777 -3311.6450647817 9.18E-02
53 Kerker/Diag.0.10E+00 4.6 0.00203601 -3311.5559762319 8.91E-02
54 Kerker/Diag.0.10E+00 4.5 0.00197864 -3311.4701741378 8.58E-02
55 Kerker/Diag.0.10E+00 4.4 0.00192274 -3311.3872565531 8.29E-02
56 Kerker/Diag.0.10E+00 4.4 0.00186913 -3311.3072608516 8.00E-02
57 Kerker/Diag.0.10E+00 4.6 0.00181533 -3311.2298472536 7.74E-02
58 Kerker/Diag.0.10E+00 4.2 0.00176485 -3311.1556381727 7.42E-02
59 Kerker/Diag.0.10E+00 4.4 0.00171426 -3311.0844134557 7.12E-02
60 Kerker/Diag.0.10E+00 4.2 0.00166628 -3311.0159211140 6.85E-02
61 Kerker/Diag.0.10E+00 4.5 0.00162008 -3310.9503267832 6.56E-02
62 Kerker/Diag.0.10E+00 4.3 0.00157453 -3310.8872986992 6.30E-02
63 Kerker/Diag.0.10E+00 4.5 0.00153205 -3310.8267905962 6.05E-02
64 Kerker/Diag.0.10E+00 4.6 0.00148881 -3310.7686299453 5.82E-02
65 Kerker/Diag.0.10E+00 4.2 0.00144825 -3310.7130026146 5.56E-02
66 Kerker/Diag.0.10E+00 4.5 0.00140775 -3310.6596600539 5.33E-02
67 Kerker/Diag.0.10E+00 4.3 0.00136877 -3310.6085159021 5.11E-02
68 Kerker/Diag.0.10E+00 4.5 0.00133188 -3310.5599540038 4.86E-02
69 Kerker/Diag.0.10E+00 4.6 0.00129521 -3310.5132070323 4.67E-02
70 Kerker/Diag.0.10E+00 4.7 0.00125991 -3310.4684332812 4.48E-02
71 Kerker/Diag.0.10E+00 4.8 0.00122560 -3310.4255999950 4.28E-02
72 Kerker/Diag.0.10E+00 4.6 0.00119234 -3310.3845965330 4.10E-02
73 Kerker/Diag.0.10E+00 4.4 0.00115985 -3310.3454411905 3.92E-02
74 Kerker/Diag.0.10E+00 4.4 0.00112975 -3310.3081212517 3.73E-02
75 Kerker/Diag.0.10E+00 4.5 0.00109839 -3310.2720768637 3.60E-02
76 Kerker/Diag.0.10E+00 4.7 0.00106894 -3310.2377894105 3.43E-02
77 Kerker/Diag.0.10E+00 4.4 0.00103978 -3310.2047697666 3.30E-02
78 Kerker/Diag.0.10E+00 4.5 0.00101199 -3310.1735217228 3.12E-02
79 Kerker/Diag.0.10E+00 4.3 0.00098487 -3310.1436804005 2.98E-02
80 Kerker/Diag.0.10E+00 4.3 0.00095861 -3310.1153496109 2.83E-02
81 Kerker/Diag.0.10E+00 4.4 0.00093380 -3310.0882154196 2.71E-02
82 Kerker/Diag.0.10E+00 4.5 0.00090836 -3310.0620967557 2.61E-02
83 Kerker/Diag.0.10E+00 4.3 0.00088529 -3310.0374584553 2.46E-02
84 Kerker/Diag.0.10E+00 4.4 0.00086409 -3310.0137929676 2.37E-02
85 Kerker/Diag.0.10E+00 4.4 0.00084647 -3309.9913995472 2.24E-02
86 Kerker/Diag.0.10E+00 4.4 0.00082677 -3309.9697236625 2.17E-02
87 Kerker/Diag.0.10E+00 4.3 0.00080901 -3309.9490906403 2.06E-02
88 Kerker/Diag.0.10E+00 4.3 0.00079019 -3309.9290993942 2.00E-02
89 Kerker/Diag.0.10E+00 4.5 0.00077134 -3309.9099589908 1.91E-02
90 Kerker/Diag.0.10E+00 4.4 0.00075474 -3309.8916904399 1.83E-02
91 Kerker/Diag.0.10E+00 4.4 0.00073938 -3309.8740653388 1.76E-02
92 Kerker/Diag.0.10E+00 4.3 0.00072260 -3309.8575370584 1.65E-02
93 Kerker/Diag.0.10E+00 4.1 0.00070628 -3309.8417943485 1.57E-02
94 Kerker/Diag.0.10E+00 4.0 0.00069022 -3309.8266964355 1.51E-02
95 Kerker/Diag.0.10E+00 4.5 0.00067693 -3309.8124977928 1.42E-02
96 Kerker/Diag.0.10E+00 4.2 0.00066218 -3309.7988181768 1.37E-02
97 Kerker/Diag.0.10E+00 4.3 0.00065284 -3309.7854657503 1.34E-02
98 Kerker/Diag.0.10E+00 4.4 0.00065307 -3309.7730440449 1.24E-02
99 Kerker/Diag.0.10E+00 4.3 0.00065647 -3309.7612451318 1.18E-02
100 Kerker/Diag.0.10E+00 4.3 0.00065566 -3309.7493087295 1.19E-02
101 Kerker/Diag.0.10E+00 4.3 0.00065709 -3309.7381677599 1.11E-02
102 Kerker/Diag.0.10E+00 4.1 0.00065761 -3309.7275386683 1.06E-02
103 Kerker/Diag.0.10E+00 4.3 0.00065825 -3309.7173199782 1.02E-02
104 Kerker/Diag.0.10E+00 4.3 0.00066064 -3309.7077297273 9.59E-03
105 Kerker/Diag.0.10E+00 4.3 0.00065915 -3309.6987227136 9.01E-03
106 Kerker/Diag.0.10E+00 4.3 0.00066227 -3309.6900928564 8.63E-03
107 Kerker/Diag.0.10E+00 4.2 0.00066364 -3309.6815122135 8.58E-03
108 Kerker/Diag.0.10E+00 4.0 0.00066232 -3309.6733013768 8.21E-03
109 Kerker/Diag.0.10E+00 4.4 0.00066399 -3309.6658492654 7.45E-03
110 Kerker/Diag.0.10E+00 4.0 0.00066415 -3309.6582710833 7.58E-03
111 Kerker/Diag.0.10E+00 4.2 0.00066412 -3309.6512148727 7.06E-03
112 Kerker/Diag.0.10E+00 4.1 0.00066600 -3309.6444485390 6.77E-03
113 Kerker/Diag.0.10E+00 4.2 0.00066531 -3309.6376449125 6.80E-03
114 Kerker/Diag.0.10E+00 3.9 0.00066804 -3309.6317747240 5.87E-03
115 Kerker/Diag.0.10E+00 4.0 0.00066622 -3309.6254163836 6.36E-03
116 Kerker/Diag.0.10E+00 4.2 0.00066661 -3309.6198532096 5.56E-03
117 Kerker/Diag.0.10E+00 4.1 0.00066952 -3309.6145143272 5.34E-03
118 Kerker/Diag.0.10E+00 4.3 0.00066903 -3309.6092866266 5.23E-03
119 Kerker/Diag.0.10E+00 4.5 0.00067113 -3309.6042178146 5.07E-03
120 Kerker/Diag.0.10E+00 4.2 0.00067128 -3309.5993086324 4.91E-03
121 Kerker/Diag.0.10E+00 4.3 0.00067075 -3309.5945774221 4.73E-03
122 Kerker/Diag.0.10E+00 4.4 0.00067210 -3309.5900618025 4.52E-03
123 Kerker/Diag.0.10E+00 4.3 0.00066896 -3309.5859204542 4.14E-03
124 Kerker/Diag.0.10E+00 4.1 0.00067037 -3309.5821822268 3.74E-03
125 Kerker/Diag.0.10E+00 4.3 0.00067026 -3309.5781648142 4.02E-03
126 Kerker/Diag.0.10E+00 4.2 0.00067222 -3309.5747578176 3.41E-03
127 Kerker/Diag.0.10E+00 4.2 0.00067059 -3309.5710639469 3.69E-03
128 Kerker/Diag.0.10E+00 4.2 0.00067266 -3309.5677438762 3.32E-03
129 Kerker/Diag.0.10E+00 4.1 0.00067405 -3309.5646802420 3.06E-03
130 Kerker/Diag.0.10E+00 4.0 0.00067501 -3309.5616535518 3.03E-03
131 Kerker/Diag.0.10E+00 4.2 0.00067380 -3309.5584821964 3.17E-03
132 Kerker/Diag.0.10E+00 4.1 0.00067414 -3309.5558090722 2.67E-03
133 Kerker/Diag.0.10E+00 4.2 0.00067550 -3309.5530791587 2.73E-03
134 Kerker/Diag.0.10E+00 4.0 0.00067499 -3309.5504975962 2.58E-03
135 Kerker/Diag.0.10E+00 4.2 0.00067335 -3309.5479246258 2.57E-03
136 Kerker/Diag.0.10E+00 4.2 0.00067524 -3309.5455133110 2.41E-03
137 Kerker/Diag.0.10E+00 4.0 0.00067404 -3309.5430951288 2.42E-03
138 Kerker/Diag.0.10E+00 4.1 0.00067477 -3309.5410840099 2.01E-03
139 Kerker/Diag.0.10E+00 4.2 0.00067545 -3309.5389486710 2.14E-03
140 Kerker/Diag.0.10E+00 4.1 0.00067459 -3309.5370932819 1.86E-03
141 Kerker/Diag.0.10E+00 4.4 0.00067551 -3309.5355196091 1.57E-03
142 Kerker/Diag.0.10E+00 4.3 0.00067531 -3309.5335170103 2.00E-03
143 Kerker/Diag.0.10E+00 4.0 0.00067498 -3309.5318658551 1.65E-03
144 Kerker/Diag.0.10E+00 4.1 0.00067428 -3309.5300595731 1.81E-03
145 Kerker/Diag.0.10E+00 4.0 0.00067450 -3309.5284839269 1.58E-03
146 Kerker/Diag.0.10E+00 4.2 0.00067353 -3309.5270624557 1.42E-03
147 Kerker/Diag.0.10E+00 4.1 0.00067322 -3309.5258986177 1.16E-03
148 Kerker/Diag.0.10E+00 4.4 0.00067575 -3309.5248187294 1.08E-03
149 Kerker/Diag.0.10E+00 4.2 0.00067596 -3309.5232208212 1.60E-03
150 Kerker/Diag.0.10E+00 4.1 0.00067426 -3309.5215805815 1.64E-03
151 Kerker/Diag.0.10E+00 4.2 0.00067318 -3309.5203782407 1.20E-03
152 Kerker/Diag.0.10E+00 4.1 0.00067380 -3309.5194029865 9.75E-04
153 Kerker/Diag.0.10E+00 4.1 0.00067498 -3309.5181363963 1.27E-03
154 Kerker/Diag.0.10E+00 4.2 0.00067303 -3309.5170168063 1.12E-03
155 Kerker/Diag.0.10E+00 4.3 0.00067303 -3309.5158342166 1.18E-03
156 Kerker/Diag.0.10E+00 4.3 0.00067259 -3309.5148037139 1.03E-03
157 Kerker/Diag.0.10E+00 4.5 0.00067121 -3309.5138211810 9.83E-04
158 Kerker/Diag.0.10E+00 4.4 0.00067167 -3309.5131747159 6.46E-04
159 Kerker/Diag.0.10E+00 4.5 0.00067127 -3309.5122976084 8.77E-04
160 Kerker/Diag.0.10E+00 4.4 0.00067097 -3309.5112709179 1.03E-03
161 Kerker/Diag.0.10E+00 4.4 0.00066966 -3309.5102414117 1.03E-03
162 Kerker/Diag.0.10E+00 4.3 0.00067076 -3309.5096801126 5.61E-04
163 Kerker/Diag.0.10E+00 4.4 0.00066906 -3309.5087457166 9.34E-04
164 Kerker/Diag.0.10E+00 4.4 0.00066868 -3309.5082744194 4.71E-04
165 Kerker/Diag.0.10E+00 4.3 0.00066896 -3309.5073418527 9.33E-04
166 Kerker/Diag.0.10E+00 4.4 0.00066729 -3309.5062565238 1.09E-03
167 Kerker/Diag.0.10E+00 4.4 0.00066712 -3309.5056048981 6.52E-04
168 Kerker/Diag.0.10E+00 4.5 0.00066554 -3309.5047935115 8.11E-04
169 Kerker/Diag.0.10E+00 4.5 0.00066705 -3309.5042227558 5.71E-04
170 Kerker/Diag.0.10E+00 4.4 0.00066523 -3309.5033311558 8.92E-04
171 Kerker/Diag.0.10E+00 4.2 0.00066490 -3309.5027308657 6.00E-04
172 Kerker/Diag.0.10E+00 4.4 0.00066234 -3309.5020899918 6.41E-04
173 Kerker/Diag.0.10E+00 4.4 0.00066376 -3309.5016889334 4.01E-04
174 Kerker/Diag.0.10E+00 4.2 0.00066264 -3309.5008871113 8.02E-04
175 Kerker/Diag.0.10E+00 4.2 0.00065964 -3309.5001848404 7.02E-04
176 Kerker/Diag.0.10E+00 4.4 0.00065912 -3309.4997783456 4.06E-04
177 Kerker/Diag.0.10E+00 4.4 0.00065933 -3309.4993687292 4.10E-04
178 Kerker/Diag.0.10E+00 4.4 0.00065874 -3309.4987650505 6.04E-04
179 Kerker/Diag.0.10E+00 4.5 0.00065770 -3309.4982449975 5.20E-04
180 Kerker/Diag.0.10E+00 4.3 0.00065557 -3309.4975319283 7.13E-04
181 Kerker/Diag.0.10E+00 4.5 0.00065435 -3309.4972794309 2.52E-04
182 Kerker/Diag.0.10E+00 4.4 0.00065343 -3309.4968940841 3.85E-04
183 Kerker/Diag.0.10E+00 4.3 0.00065294 -3309.4963714569 5.23E-04
184 Kerker/Diag.0.10E+00 4.3 0.00065123 -3309.4956334208 7.38E-04
185 Kerker/Diag.0.10E+00 4.4 0.00064961 -3309.4952017577 4.32E-04
186 Kerker/Diag.0.10E+00 4.3 0.00064929 -3309.4949408333 2.61E-04
187 Kerker/Diag.0.10E+00 4.4 0.00064861 -3309.4943793704 5.61E-04
188 Kerker/Diag.0.10E+00 4.5 0.00064688 -3309.4938830431 4.96E-04
189 Kerker/Diag.0.10E+00 4.5 0.00064535 -3309.4934121988 4.71E-04
190 Kerker/Diag.0.10E+00 4.3 0.00064348 -3309.4929759654 4.36E-04
191 Kerker/Diag.0.10E+00 4.3 0.00064262 -3309.4926905241 2.85E-04
192 Kerker/Diag.0.10E+00 4.5 0.00064238 -3309.4922561830 4.34E-04
193 Kerker/Diag.0.10E+00 4.3 0.00064073 -3309.4917756671 4.81E-04
194 Kerker/Diag.0.10E+00 4.4 0.00063903 -3309.4915364648 2.39E-04
195 Kerker/Diag.0.10E+00 4.4 0.00063785 -3309.4910347308 5.02E-04
196 Kerker/Diag.0.10E+00 4.3 0.00063610 -3309.4906731280 3.62E-04
197 Kerker/Diag.0.10E+00 4.6 0.00063460 -3309.4901526628 5.20E-04
198 Kerker/Diag.0.10E+00 4.3 0.00063327 -3309.4897653328 3.87E-04
199 Kerker/Diag.0.10E+00 4.6 0.00062990 -3309.4894185504 3.47E-04
200 Kerker/Diag.0.10E+00 4.5 0.00063102 -3309.4893829094 3.56E-05
201 Kerker/Diag.0.10E+00 4.3 0.00063005 -3309.4887448422 6.38E-04
202 Kerker/Diag.0.10E+00 4.3 0.00062660 -3309.4881267265 6.18E-04
203 Kerker/Diag.0.10E+00 4.4 0.00062567 -3309.4878327010 2.94E-04
204 Kerker/Diag.0.10E+00 4.6 0.00062435 -3309.4873057605 5.27E-04
205 Kerker/Diag.0.10E+00 4.2 0.00062332 -3309.4867945984 5.11E-04
206 Kerker/Diag.0.10E+00 4.3 0.00062051 -3309.4861986694 5.96E-04
207 Kerker/Diag.0.10E+00 4.5 0.00061909 -3309.4857815835 4.17E-04
208 Kerker/Diag.0.10E+00 4.4 0.00061567 -3309.4850766998 7.05E-04
209 Kerker/Diag.0.10E+00 4.3 0.00061490 -3309.4848099031 2.67E-04
210 Kerker/Diag.0.10E+00 4.4 0.00061366 -3309.4843066263 5.03E-04
211 Kerker/Diag.0.10E+00 4.5 0.00061111 -3309.4835659245 7.41E-04
212 Kerker/Diag.0.10E+00 4.4 0.00060868 -3309.4830941162 4.72E-04
213 Kerker/Diag.0.10E+00 4.5 0.00060699 -3309.4826481255 4.46E-04
214 Kerker/Diag.0.10E+00 4.6 0.00060531 -3309.4822113457 4.37E-04
215 Kerker/Diag.0.10E+00 4.6 0.00060430 -3309.4817949917 4.16E-04
216 Kerker/Diag.0.10E+00 4.3 0.00060205 -3309.4809924968 8.02E-04
217 Kerker/Diag.0.10E+00 4.3 0.00059947 -3309.4802538987 7.39E-04
218 Kerker/Diag.0.10E+00 4.4 0.00059740 -3309.4797537769 5.00E-04
219 Kerker/Diag.0.10E+00 4.4 0.00059542 -3309.4792292454 5.25E-04
220 Kerker/Diag.0.10E+00 4.4 0.00059338 -3309.4787674571 4.62E-04
221 Kerker/Diag.0.10E+00 4.4 0.00059030 -3309.4782965338 4.71E-04
222 Kerker/Diag.0.10E+00 4.2 0.00058882 -3309.4779542865 3.42E-04
223 Kerker/Diag.0.10E+00 4.3 0.00058744 -3309.4775039575 4.50E-04
224 Kerker/Diag.0.10E+00 4.5 0.00058512 -3309.4767966812 7.07E-04
225 Kerker/Diag.0.10E+00 4.4 0.00058280 -3309.4762379145 5.59E-04
226 Kerker/Diag.0.10E+00 4.4 0.00058029 -3309.4757152073 5.23E-04
227 Kerker/Diag.0.10E+00 4.3 0.00057896 -3309.4753254910 3.90E-04
228 Kerker/Diag.0.10E+00 4.3 0.00057632 -3309.4746536895 6.72E-04
229 Kerker/Diag.0.10E+00 4.4 0.00057353 -3309.4741084946 5.45E-04
230 Kerker/Diag.0.10E+00 4.5 0.00057185 -3309.4735989845 5.10E-04
231 Kerker/Diag.0.10E+00 4.2 0.00056951 -3309.4729007444 6.98E-04
232 Kerker/Diag.0.10E+00 4.4 0.00056684 -3309.4723309369 5.70E-04
233 Kerker/Diag.0.10E+00 4.3 0.00056461 -3309.4717585031 5.72E-04
234 Kerker/Diag.0.10E+00 4.4 0.00056255 -3309.4711650177 5.93E-04
235 Kerker/Diag.0.10E+00 4.4 0.00055993 -3309.4705144654 6.51E-04
236 Kerker/Diag.0.10E+00 4.5 0.00055765 -3309.4699797055 5.35E-04
237 Kerker/Diag.0.10E+00 4.5 0.00055531 -3309.4693380978 6.42E-04
238 Kerker/Diag.0.10E+00 4.4 0.00055302 -3309.4685671152 7.71E-04
239 Kerker/Diag.0.10E+00 4.6 0.00054987 -3309.4679198639 6.47E-04
240 Kerker/Diag.0.10E+00 4.7 0.00054740 -3309.4674443842 4.75E-04
241 Kerker/Diag.0.10E+00 4.6 0.00054537 -3309.4668649902 5.79E-04
242 Kerker/Diag.0.10E+00 4.5 0.00054284 -3309.4662100779 6.55E-04
243 Kerker/Diag.0.10E+00 4.4 0.00054044 -3309.4656863523 5.24E-04
244 Kerker/Diag.0.10E+00 4.5 0.00053831 -3309.4650529303 6.33E-04
245 Kerker/Diag.0.10E+00 4.6 0.00053585 -3309.4643347396 7.18E-04
246 Kerker/Diag.0.10E+00 4.3 0.00053213 -3309.4637217930 6.13E-04
247 Kerker/Diag.0.10E+00 4.5 0.00053056 -3309.4633614065 3.60E-04
248 Kerker/Diag.0.10E+00 4.6 0.00052812 -3309.4626962440 6.65E-04
249 Kerker/Diag.0.10E+00 4.4 0.00052603 -3309.4620517250 6.45E-04
250 Kerker/Diag.0.10E+00 4.4 0.00052270 -3309.4613619127 6.90E-04
251 Kerker/Diag.0.10E+00 4.3 0.00051995 -3309.4608039110 5.58E-04
252 Kerker/Diag.0.10E+00 4.2 0.00051784 -3309.4602785387 5.25E-04
253 Kerker/Diag.0.10E+00 4.2 0.00051484 -3309.4595908003 6.88E-04
254 Kerker/Diag.0.10E+00 4.3 0.00051282 -3309.4590283862 5.62E-04
255 Kerker/Diag.0.10E+00 4.5 0.00050991 -3309.4583276983 7.01E-04
256 Kerker/Diag.0.10E+00 4.2 0.00050720 -3309.4577524595 5.75E-04
257 Kerker/Diag.0.10E+00 4.4 0.00050465 -3309.4570572059 6.95E-04
258 Kerker/Diag.0.10E+00 4.2 0.00050166 -3309.4564331751 6.24E-04
259 Kerker/Diag.0.10E+00 4.4 0.00049900 -3309.4558451879 5.88E-04
260 Kerker/Diag.0.10E+00 4.5 0.00049662 -3309.4552775810 5.68E-04
261 Kerker/Diag.0.10E+00 4.4 0.00049438 -3309.4547026985 5.75E-04
262 Kerker/Diag.0.10E+00 4.7 0.00049162 -3309.4541044061 5.98E-04
263 Kerker/Diag.0.10E+00 4.5 0.00048905 -3309.4534789520 6.25E-04
264 Kerker/Diag.0.10E+00 4.5 0.00048644 -3309.4528491651 6.30E-04
265 Kerker/Diag.0.10E+00 4.5 0.00048337 -3309.4521545718 6.95E-04
266 Kerker/Diag.0.10E+00 4.4 0.00048061 -3309.4515918750 5.63E-04
267 Kerker/Diag.0.10E+00 4.3 0.00047818 -3309.4510003403 5.92E-04
268 Kerker/Diag.0.10E+00 4.5 0.00047526 -3309.4503520594 6.48E-04
269 Kerker/Diag.0.10E+00 4.4 0.00047289 -3309.4498001296 5.52E-04
270 Kerker/Diag.0.10E+00 4.5 0.00047025 -3309.4491514467 6.49E-04
271 Kerker/Diag.0.10E+00 4.4 0.00046771 -3309.4485285293 6.23E-04
272 Kerker/Diag.0.10E+00 4.3 0.00046481 -3309.4478582673 6.70E-04
273 Kerker/Diag.0.10E+00 4.2 0.00046225 -3309.4472367210 6.22E-04
274 Kerker/Diag.0.10E+00 4.4 0.00045956 -3309.4465707634 6.66E-04
275 Kerker/Diag.0.10E+00 4.5 0.00045644 -3309.4458752560 6.96E-04
276 Kerker/Diag.0.10E+00 4.7 0.00045369 -3309.4452544491 6.21E-04
277 Kerker/Diag.0.10E+00 4.6 0.00045100 -3309.4446713463 5.83E-04
278 Kerker/Diag.0.10E+00 4.4 0.00044846 -3309.4441330025 5.38E-04
279 Kerker/Diag.0.10E+00 4.4 0.00044571 -3309.4435117817 6.21E-04
280 Kerker/Diag.0.10E+00 4.4 0.00044291 -3309.4429534164 5.58E-04
281 Kerker/Diag.0.10E+00 4.5 0.00044043 -3309.4423525255 6.01E-04
282 Kerker/Diag.0.10E+00 4.6 0.00043759 -3309.4417398356 6.13E-04
283 Kerker/Diag.0.10E+00 4.7 0.00043488 -3309.4411588483 5.81E-04
284 Kerker/Diag.0.10E+00 4.6 0.00043204 -3309.4405798649 5.79E-04
285 Kerker/Diag.0.10E+00 4.4 0.00042975 -3309.4400838519 4.96E-04
286 Kerker/Diag.0.10E+00 4.5 0.00042693 -3309.4394372617 6.47E-04
287 Kerker/Diag.0.10E+00 4.4 0.00042430 -3309.4388767547 5.61E-04
288 Kerker/Diag.0.10E+00 4.7 0.00042144 -3309.4382580528 6.19E-04
289 Kerker/Diag.0.10E+00 4.7 0.00041878 -3309.4377136960 5.44E-04
290 Kerker/Diag.0.10E+00 4.4 0.00041609 -3309.4371639695 5.50E-04
291 Kerker/Diag.0.10E+00 4.6 0.00041351 -3309.4366294157 5.35E-04
292 Kerker/Diag.0.10E+00 4.6 0.00041100 -3309.4360782774 5.51E-04
293 Kerker/Diag.0.10E+00 4.5 0.00040843 -3309.4354874031 5.91E-04
294 Kerker/Diag.0.10E+00 4.3 0.00040563 -3309.4348802656 6.07E-04
295 Kerker/Diag.0.10E+00 4.4 0.00040302 -3309.4343259996 5.54E-04
296 Kerker/Diag.0.10E+00 4.2 0.00040010 -3309.4337335428 5.92E-04
297 Kerker/Diag.0.10E+00 4.5 0.00039742 -3309.4332001126 5.33E-04
298 Kerker/Diag.0.10E+00 4.3 0.00039457 -3309.4326772498 5.23E-04
299 Kerker/Diag.0.10E+00 4.5 0.00039201 -3309.4321833865 4.94E-04
300 Kerker/Diag.0.10E+00 4.4 0.00038953 -3309.4316897323 4.94E-04
Leaving inner SCF loop after reaching 300 steps.
Electronic density on regular grids: -627.9999999994 0.0000000006
Core density on regular grids: 627.9999999998 -0.0000000002
Total charge density on r-space grids: 0.0000000004
Total charge density g-space grids: 0.0000000004
Overlap energy of the core charge distribution: 0.00000000002339
Self energy of the core charge distribution: -6133.94225516408187
Core Hamiltonian energy: 1626.87342123596818
Hartree energy: 1619.80107261786566
Exchange-correlation energy: -422.11487947465548
Electronic entropic energy: -0.61095953632477
Fermi energy: 0.02975260355339
DFT+U energy: 0.56191866849958
Total energy: -3309.43168973229831
outer SCF iter = 1 RMS gradient = 0.39E-03 energy = -3309.4316897323
1 Kerker/Diag.0.10E+00 8.9 0.01330530 -3309.3921346418 3.96E-02
2 Kerker/Diag.0.10E+00 4.4 0.00932285 -3309.3687365451 2.34E-02
3 Kerker/Diag.0.10E+00 4.5 0.00241733 -3309.4488575938 -8.01E-02
4 Kerker/Diag.0.10E+00 4.6 0.00119705 -3309.4516485073 -2.79E-03
5 Kerker/Diag.0.10E+00 4.6 0.00085164 -3309.4412082320 1.04E-02
6 Kerker/Diag.0.10E+00 4.4 0.00046373 -3309.4334849267 7.72E-03
7 Kerker/Diag.0.10E+00 4.5 0.00037205 -3309.4293062492 4.18E-03
8 Kerker/Diag.0.10E+00 4.5 0.00036677 -3309.4273420416 1.96E-03
9 Kerker/Diag.0.10E+00 4.6 0.00035829 -3309.4263663412 9.76E-04
10 Kerker/Diag.0.10E+00 4.7 0.00036577 -3309.4258829451 4.83E-04
11 Kerker/Diag.0.10E+00 4.4 0.00036390 -3309.4255348726 3.48E-04
12 Kerker/Diag.0.10E+00 4.6 0.00035986 -3309.4252526204 2.82E-04
13 Kerker/Diag.0.10E+00 4.5 0.00035616 -3309.4249577757 2.95E-04
14 Kerker/Diag.0.10E+00 4.4 0.00035350 -3309.4247278897 2.30E-04
15 Kerker/Diag.0.10E+00 4.4 0.00035095 -3309.4244256005 3.02E-04
16 Kerker/Diag.0.10E+00 4.4 0.00034857 -3309.4241284140 2.97E-04
17 Kerker/Diag.0.10E+00 4.4 0.00034593 -3309.4237910446 3.37E-04
18 Kerker/Diag.0.10E+00 4.4 0.00034333 -3309.4234853166 3.06E-04
19 Kerker/Diag.0.10E+00 4.6 0.00034089 -3309.4231755583 3.10E-04
20 Kerker/Diag.0.10E+00 4.3 0.00033839 -3309.4228453799 3.30E-04
21 Kerker/Diag.0.10E+00 4.3 0.00033609 -3309.4225187833 3.27E-04
22 Kerker/Diag.0.10E+00 4.4 0.00033359 -3309.4221577137 3.61E-04
23 Kerker/Diag.0.10E+00 4.0 0.00033131 -3309.4218206386 3.37E-04
24 Kerker/Diag.0.10E+00 4.2 0.00032888 -3309.4214414203 3.79E-04
25 Kerker/Diag.0.10E+00 4.5 0.00032655 -3309.4210735783 3.68E-04
26 Kerker/Diag.0.10E+00 4.4 0.00032403 -3309.4206856871 3.88E-04
27 Kerker/Diag.0.10E+00 4.4 0.00032165 -3309.4203286855 3.57E-04
28 Kerker/Diag.0.10E+00 4.7 0.00031941 -3309.4199643163 3.64E-04
29 Kerker/Diag.0.10E+00 4.3 0.00031700 -3309.4195804600 3.84E-04
30 Kerker/Diag.0.10E+00 4.3 0.00031465 -3309.4192204217 3.60E-04
31 Kerker/Diag.0.10E+00 4.4 0.00031240 -3309.4188399852 3.80E-04
32 Kerker/Diag.0.10E+00 4.3 0.00030992 -3309.4184412282 3.99E-04
33 Kerker/Diag.0.10E+00 4.3 0.00030771 -3309.4180903297 3.51E-04
34 Kerker/Diag.0.10E+00 4.2 0.00030514 -3309.4176804276 4.10E-04
35 Kerker/Diag.0.10E+00 4.4 0.00030283 -3309.4173587118 3.22E-04
36 Kerker/Diag.0.10E+00 4.2 0.00030059 -3309.4170054470 3.53E-04
37 Kerker/Diag.0.10E+00 4.4 0.00029825 -3309.4166528350 3.53E-04
38 Kerker/Diag.0.10E+00 4.5 0.00029597 -3309.4163154375 3.37E-04
39 Kerker/Diag.0.10E+00 4.4 0.00029372 -3309.4159900218 3.25E-04
40 Kerker/Diag.0.10E+00 4.4 0.00029157 -3309.4156523471 3.38E-04
41 Kerker/Diag.0.10E+00 4.6 0.00028936 -3309.4153146595 3.38E-04
42 Kerker/Diag.0.10E+00 4.3 0.00028718 -3309.4149794938 3.35E-04
43 Kerker/Diag.0.10E+00 4.3 0.00028716 -3309.4146382325 3.41E-04
44 Kerker/Diag.0.10E+00 4.6 0.00028744 -3309.4142818648 3.56E-04
45 Kerker/Diag.0.10E+00 4.5 0.00028769 -3309.4139526251 3.29E-04
46 Kerker/Diag.0.10E+00 4.4 0.00028792 -3309.4136125581 3.40E-04
47 Kerker/Diag.0.10E+00 4.4 0.00028808 -3309.4132925228 3.20E-04
48 Kerker/Diag.0.10E+00 4.5 0.00028822 -3309.4129825565 3.10E-04
49 Kerker/Diag.0.10E+00 4.3 0.00028870 -3309.4126744631 3.08E-04
50 Kerker/Diag.0.10E+00 4.4 0.00028865 -3309.4123554793 3.19E-04
51 Kerker/Diag.0.10E+00 4.2 0.00028970 -3309.4120738538 2.82E-04
52 Kerker/Diag.0.10E+00 4.5 0.00029128 -3309.4118020365 2.72E-04
53 Kerker/Diag.0.10E+00 4.5 0.00029302 -3309.4115309500 2.71E-04
54 Kerker/Diag.0.10E+00 4.3 0.00029270 -3309.4112327292 2.98E-04
55 Kerker/Diag.0.10E+00 4.7 0.00029223 -3309.4109898117 2.43E-04
56 Kerker/Diag.0.10E+00 4.4 0.00029384 -3309.4107279347 2.62E-04
57 Kerker/Diag.0.10E+00 4.4 0.00029578 -3309.4104545802 2.73E-04
58 Kerker/Diag.0.10E+00 4.1 0.00029387 -3309.4102012633 2.53E-04
59 Kerker/Diag.0.10E+00 4.3 0.00029549 -3309.4099234120 2.78E-04
60 Kerker/Diag.0.10E+00 4.2 0.00029674 -3309.4096536019 2.70E-04
61 Kerker/Diag.0.10E+00 4.4 0.00029702 -3309.4093731302 2.80E-04
62 Kerker/Diag.0.10E+00 4.6 0.00029831 -3309.4091036213 2.70E-04
63 Kerker/Diag.0.10E+00 4.3 0.00029897 -3309.4088334453 2.70E-04
64 Kerker/Diag.0.10E+00 4.2 0.00029854 -3309.4085783137 2.55E-04
65 Kerker/Diag.0.10E+00 4.2 0.00030099 -3309.4083334334 2.45E-04
66 Kerker/Diag.0.10E+00 4.2 0.00030105 -3309.4080837530 2.50E-04
67 Kerker/Diag.0.10E+00 4.1 0.00029936 -3309.4078560036 2.28E-04
68 Kerker/Diag.0.10E+00 4.1 0.00030097 -3309.4076285734 2.27E-04
69 Kerker/Diag.0.10E+00 4.2 0.00030258 -3309.4074014034 2.27E-04
70 Kerker/Diag.0.10E+00 4.2 0.00030337 -3309.4071754227 2.26E-04
71 Kerker/Diag.0.10E+00 4.1 0.00030371 -3309.4069440454 2.31E-04
72 Kerker/Diag.0.10E+00 4.2 0.00030414 -3309.4067120330 2.32E-04
73 Kerker/Diag.0.10E+00 4.2 0.00030476 -3309.4064969201 2.15E-04
74 Kerker/Diag.0.10E+00 4.1 0.00030571 -3309.4062855867 2.11E-04
75 Kerker/Diag.0.10E+00 4.1 0.00030580 -3309.4060681053 2.17E-04
76 Kerker/Diag.0.10E+00 4.1 0.00030610 -3309.4058491330 2.19E-04
77 Kerker/Diag.0.10E+00 4.2 0.00030675 -3309.4056505075 1.99E-04
78 Kerker/Diag.0.10E+00 4.1 0.00030706 -3309.4054482511 2.02E-04
79 Kerker/Diag.0.10E+00 4.0 0.00030770 -3309.4052564224 1.92E-04
80 Kerker/Diag.0.10E+00 4.2 0.00030884 -3309.4050496702 2.07E-04
81 Kerker/Diag.0.10E+00 4.3 0.00030851 -3309.4048513031 1.98E-04
82 Kerker/Diag.0.10E+00 4.4 0.00031001 -3309.4046666272 1.85E-04
83 Kerker/Diag.0.10E+00 4.6 0.00031015 -3309.4044910683 1.76E-04
84 Kerker/Diag.0.10E+00 4.5 0.00031187 -3309.4043077550 1.83E-04
85 Kerker/Diag.0.10E+00 4.3 0.00031202 -3309.4041176483 1.90E-04
86 Kerker/Diag.0.10E+00 4.2 0.00031131 -3309.4039316598 1.86E-04
87 Kerker/Diag.0.10E+00 4.2 0.00031297 -3309.4037528183 1.79E-04
88 Kerker/Diag.0.10E+00 4.4 0.00031228 -3309.4035636616 1.89E-04
89 Kerker/Diag.0.10E+00 4.2 0.00031296 -3309.4033945858 1.69E-04
90 Kerker/Diag.0.10E+00 4.4 0.00031375 -3309.4032217178 1.73E-04
91 Kerker/Diag.0.10E+00 4.4 0.00031496 -3309.4030505611 1.71E-04
92 Kerker/Diag.0.10E+00 4.5 0.00031591 -3309.4028805355 1.70E-04
93 Kerker/Diag.0.10E+00 4.2 0.00031531 -3309.4027022934 1.78E-04
94 Kerker/Diag.0.10E+00 4.2 0.00031552 -3309.4025422720 1.60E-04
95 Kerker/Diag.0.10E+00 4.5 0.00031631 -3309.4023831528 1.59E-04
96 Kerker/Diag.0.10E+00 4.2 0.00031612 -3309.4022204686 1.63E-04
97 Kerker/Diag.0.10E+00 4.4 0.00031685 -3309.4020682112 1.52E-04
98 Kerker/Diag.0.10E+00 4.3 0.00031765 -3309.4019311551 1.37E-04
99 Kerker/Diag.0.10E+00 4.4 0.00031819 -3309.4017911959 1.40E-04
100 Kerker/Diag.0.10E+00 4.7 0.00031808 -3309.4016521695 1.39E-04
101 Kerker/Diag.0.10E+00 4.5 0.00031935 -3309.4015130388 1.39E-04
102 Kerker/Diag.0.10E+00 4.5 0.00031958 -3309.4013674622 1.46E-04
103 Kerker/Diag.0.10E+00 4.6 0.00031974 -3309.4012256954 1.42E-04
104 Kerker/Diag.0.10E+00 4.3 0.00031969 -3309.4010830480 1.43E-04
105 Kerker/Diag.0.10E+00 4.3 0.00032045 -3309.4009413097 1.42E-04
106 Kerker/Diag.0.10E+00 4.2 0.00032028 -3309.4007986027 1.43E-04
107 Kerker/Diag.0.10E+00 4.3 0.00032134 -3309.4006605133 1.38E-04
108 Kerker/Diag.0.10E+00 4.3 0.00032154 -3309.4005232905 1.37E-04
109 Kerker/Diag.0.10E+00 4.3 0.00032225 -3309.4003930471 1.30E-04
110 Kerker/Diag.0.10E+00 4.3 0.00032284 -3309.4002631418 1.30E-04
111 Kerker/Diag.0.10E+00 4.3 0.00032305 -3309.4001293510 1.34E-04
112 Kerker/Diag.0.10E+00 4.4 0.00032316 -3309.4000033359 1.26E-04
113 Kerker/Diag.0.10E+00 4.3 0.00032313 -3309.3998761706 1.27E-04
114 Kerker/Diag.0.10E+00 4.2 0.00032376 -3309.3997554173 1.21E-04
115 Kerker/Diag.0.10E+00 4.2 0.00032397 -3309.3996350540 1.20E-04
116 Kerker/Diag.0.10E+00 4.6 0.00032472 -3309.3995151735 1.20E-04
117 Kerker/Diag.0.10E+00 4.4 0.00032458 -3309.3993998450 1.15E-04
118 Kerker/Diag.0.10E+00 4.4 0.00032560 -3309.3992839959 1.16E-04
119 Kerker/Diag.0.10E+00 4.3 0.00032587 -3309.3991708006 1.13E-04
120 Kerker/Diag.0.10E+00 4.5 0.00032592 -3309.3990607814 1.10E-04
121 Kerker/Diag.0.10E+00 4.2 0.00032614 -3309.3989484032 1.12E-04
122 Kerker/Diag.0.10E+00 4.5 0.00032626 -3309.3988382072 1.10E-04
123 Kerker/Diag.0.10E+00 4.1 0.00032693 -3309.3987315944 1.07E-04
124 Kerker/Diag.0.10E+00 4.3 0.00032673 -3309.3986260730 1.06E-04
125 Kerker/Diag.0.10E+00 4.5 0.00032710 -3309.3985225236 1.04E-04
126 Kerker/Diag.0.10E+00 4.4 0.00032748 -3309.3984202212 1.02E-04
127 Kerker/Diag.0.10E+00 4.3 0.00032747 -3309.3983190093 1.01E-04
128 Kerker/Diag.0.10E+00 4.2 0.00032786 -3309.3982212859 9.77E-05
129 Kerker/Diag.0.10E+00 4.4 0.00032814 -3309.3981204007 1.01E-04
130 Kerker/Diag.0.10E+00 4.5 0.00032854 -3309.3980200600 1.00E-04
131 Kerker/Diag.0.10E+00 4.5 0.00032848 -3309.3979245629 9.55E-05
132 Kerker/Diag.0.10E+00 4.6 0.00032892 -3309.3978337032 9.09E-05
133 Kerker/Diag.0.10E+00 4.2 0.00032941 -3309.3977423106 9.14E-05
134 Kerker/Diag.0.10E+00 4.3 0.00032933 -3309.3976454541 9.69E-05
135 Kerker/Diag.0.10E+00 4.4 0.00032917 -3309.3975556613 8.98E-05
136 Kerker/Diag.0.10E+00 4.3 0.00033012 -3309.3974658897 8.98E-05
137 Kerker/Diag.0.10E+00 4.6 0.00033026 -3309.3973735582 9.23E-05
138 Kerker/Diag.0.10E+00 4.1 0.00033036 -3309.3972875302 8.60E-05
139 Kerker/Diag.0.10E+00 4.3 0.00033061 -3309.3972037516 8.38E-05
140 Kerker/Diag.0.10E+00 4.4 0.00033087 -3309.3971213990 8.24E-05
141 Kerker/Diag.0.10E+00 4.4 0.00033069 -3309.3970376484 8.38E-05
142 Kerker/Diag.0.10E+00 4.2 0.00033048 -3309.3969558839 8.18E-05
143 Kerker/Diag.0.10E+00 4.2 0.00033121 -3309.3968773733 7.85E-05
144 Kerker/Diag.0.10E+00 4.4 0.00033117 -3309.3967951087 8.23E-05
145 Kerker/Diag.0.10E+00 4.1 0.00033132 -3309.3967193383 7.58E-05
146 Kerker/Diag.0.10E+00 4.3 0.00033165 -3309.3966419186 7.74E-05
147 Kerker/Diag.0.10E+00 4.3 0.00033183 -3309.3965649412 7.70E-05
148 Kerker/Diag.0.10E+00 4.3 0.00033163 -3309.3964862890 7.87E-05
149 Kerker/Diag.0.10E+00 4.6 0.00033189 -3309.3964147667 7.15E-05
150 Kerker/Diag.0.10E+00 4.3 0.00033208 -3309.3963432491 7.15E-05
151 Kerker/Diag.0.10E+00 4.1 0.00033169 -3309.3962706403 7.26E-05
152 Kerker/Diag.0.10E+00 4.2 0.00033218 -3309.3962015939 6.90E-05
153 Kerker/Diag.0.10E+00 4.4 0.00033231 -3309.3961321768 6.94E-05
154 Kerker/Diag.0.10E+00 4.3 0.00033244 -3309.3960667568 6.54E-05
155 Kerker/Diag.0.10E+00 4.2 0.00033264 -3309.3959978691 6.89E-05
156 Kerker/Diag.0.10E+00 4.2 0.00033292 -3309.3959292910 6.86E-05
157 Kerker/Diag.0.10E+00 4.3 0.00033282 -3309.3958629706 6.63E-05
158 Kerker/Diag.0.10E+00 4.2 0.00033255 -3309.3957977610 6.52E-05
159 Kerker/Diag.0.10E+00 4.1 0.00033280 -3309.3957360281 6.17E-05
160 Kerker/Diag.0.10E+00 4.2 0.00033316 -3309.3956738362 6.22E-05
161 Kerker/Diag.0.10E+00 4.1 0.00033325 -3309.3956101665 6.37E-05
162 Kerker/Diag.0.10E+00 4.3 0.00033327 -3309.3955461676 6.40E-05
163 Kerker/Diag.0.10E+00 4.1 0.00033331 -3309.3954845291 6.16E-05
164 Kerker/Diag.0.10E+00 4.2 0.00033353 -3309.3954258962 5.86E-05
165 Kerker/Diag.0.10E+00 4.5 0.00033341 -3309.3953646600 6.12E-05
166 Kerker/Diag.0.10E+00 4.7 0.00033319 -3309.3953048204 5.98E-05
167 Kerker/Diag.0.10E+00 4.3 0.00033323 -3309.3952491849 5.56E-05
168 Kerker/Diag.0.10E+00 4.6 0.00033325 -3309.3951933121 5.59E-05
169 Kerker/Diag.0.10E+00 4.4 0.00033338 -3309.3951377448 5.56E-05
170 Kerker/Diag.0.10E+00 4.3 0.00033312 -3309.3950834249 5.43E-05
171 Kerker/Diag.0.10E+00 4.4 0.00033332 -3309.3950313673 5.21E-05
172 Kerker/Diag.0.10E+00 4.3 0.00033330 -3309.3949807834 5.06E-05
173 Kerker/Diag.0.10E+00 4.2 0.00033342 -3309.3949300586 5.07E-05
174 Kerker/Diag.0.10E+00 4.2 0.00033331 -3309.3948780510 5.20E-05
175 Kerker/Diag.0.10E+00 4.3 0.00033317 -3309.3948300643 4.80E-05
176 Kerker/Diag.0.10E+00 4.3 0.00033338 -3309.3947803542 4.97E-05
177 Kerker/Diag.0.10E+00 4.4 0.00033342 -3309.3947296243 5.07E-05
178 Kerker/Diag.0.10E+00 4.4 0.00033351 -3309.3946783514 5.13E-05
179 Kerker/Diag.0.10E+00 4.6 0.00033328 -3309.3946286434 4.97E-05
180 Kerker/Diag.0.10E+00 4.4 0.00033348 -3309.3945806477 4.80E-05
181 Kerker/Diag.0.10E+00 4.4 0.00033318 -3309.3945314465 4.92E-05
182 Kerker/Diag.0.10E+00 4.2 0.00033299 -3309.3944852999 4.61E-05
183 Kerker/Diag.0.10E+00 4.5 0.00033298 -3309.3944395425 4.58E-05
184 Kerker/Diag.0.10E+00 4.5 0.00033309 -3309.3943954458 4.41E-05
185 Kerker/Diag.0.10E+00 4.4 0.00033299 -3309.3943510138 4.44E-05
186 Kerker/Diag.0.10E+00 4.4 0.00033302 -3309.3943071666 4.38E-05
187 Kerker/Diag.0.10E+00 4.6 0.00033314 -3309.3942640702 4.31E-05
188 Kerker/Diag.0.10E+00 4.4 0.00033303 -3309.3942207487 4.33E-05
189 Kerker/Diag.0.10E+00 4.4 0.00033290 -3309.3941781018 4.26E-05
190 Kerker/Diag.0.10E+00 4.2 0.00033274 -3309.3941361593 4.19E-05
191 Kerker/Diag.0.10E+00 4.2 0.00033256 -3309.3940966325 3.95E-05
192 Kerker/Diag.0.10E+00 4.1 0.00033237 -3309.3940566816 4.00E-05
193 Kerker/Diag.0.10E+00 4.2 0.00033242 -3309.3940171083 3.96E-05
194 Kerker/Diag.0.10E+00 4.5 0.00033234 -3309.3939762651 4.08E-05
195 Kerker/Diag.0.10E+00 4.2 0.00033232 -3309.3939369696 3.93E-05
196 Kerker/Diag.0.10E+00 4.3 0.00033222 -3309.3938981500 3.88E-05
197 Kerker/Diag.0.10E+00 4.2 0.00033209 -3309.3938595544 3.86E-05
198 Kerker/Diag.0.10E+00 4.3 0.00033198 -3309.3938231758 3.64E-05
199 Kerker/Diag.0.10E+00 4.1 0.00033186 -3309.3937871484 3.60E-05
200 Kerker/Diag.0.10E+00 4.2 0.00033157 -3309.3937508713 3.63E-05
201 Kerker/Diag.0.10E+00 4.1 0.00033175 -3309.3937155178 3.54E-05
202 Kerker/Diag.0.10E+00 4.5 0.00033169 -3309.3936789881 3.65E-05
203 Kerker/Diag.0.10E+00 4.4 0.00033138 -3309.3936428662 3.61E-05
204 Kerker/Diag.0.10E+00 4.1 0.00033123 -3309.3936090580 3.38E-05
205 Kerker/Diag.0.10E+00 4.3 0.00033123 -3309.3935752646 3.38E-05
206 Kerker/Diag.0.10E+00 4.2 0.00033094 -3309.3935425796 3.27E-05
207 Kerker/Diag.0.10E+00 4.2 0.00033076 -3309.3935100318 3.25E-05
208 Kerker/Diag.0.10E+00 4.1 0.00033077 -3309.3934779889 3.20E-05
209 Kerker/Diag.0.10E+00 4.4 0.00033062 -3309.3934451105 3.29E-05
210 Kerker/Diag.0.10E+00 4.3 0.00033022 -3309.3934132941 3.18E-05
211 Kerker/Diag.0.10E+00 4.3 0.00033018 -3309.3933823481 3.09E-05
212 Kerker/Diag.0.10E+00 4.3 0.00033005 -3309.3933511164 3.12E-05
213 Kerker/Diag.0.10E+00 4.4 0.00032978 -3309.3933197833 3.13E-05
214 Kerker/Diag.0.10E+00 4.3 0.00032945 -3309.3932905254 2.93E-05
215 Kerker/Diag.0.10E+00 4.1 0.00032927 -3309.3932622707 2.83E-05
216 Kerker/Diag.0.10E+00 4.1 0.00032916 -3309.3932337162 2.86E-05
217 Kerker/Diag.0.10E+00 4.1 0.00032901 -3309.3932038549 2.99E-05
218 Kerker/Diag.0.10E+00 4.3 0.00032873 -3309.3931757681 2.81E-05
219 Kerker/Diag.0.10E+00 4.5 0.00032849 -3309.3931485504 2.72E-05
220 Kerker/Diag.0.10E+00 4.3 0.00032836 -3309.3931208760 2.77E-05
221 Kerker/Diag.0.10E+00 4.1 0.00032818 -3309.3930932654 2.76E-05
222 Kerker/Diag.0.10E+00 4.5 0.00032796 -3309.3930661893 2.71E-05
223 Kerker/Diag.0.10E+00 4.5 0.00032764 -3309.3930391399 2.70E-05
224 Kerker/Diag.0.10E+00 4.3 0.00032759 -3309.3930132195 2.59E-05
225 Kerker/Diag.0.10E+00 4.6 0.00032734 -3309.3929861651 2.71E-05
226 Kerker/Diag.0.10E+00 4.3 0.00032710 -3309.3929602307 2.59E-05
227 Kerker/Diag.0.10E+00 4.5 0.00032677 -3309.3929349657 2.53E-05
228 Kerker/Diag.0.10E+00 4.4 0.00032656 -3309.3929106348 2.43E-05
229 Kerker/Diag.0.10E+00 4.4 0.00032628 -3309.3928856347 2.50E-05
230 Kerker/Diag.0.10E+00 4.6 0.00032603 -3309.3928611451 2.45E-05
231 Kerker/Diag.0.10E+00 4.4 0.00032585 -3309.3928380937 2.31E-05
232 Kerker/Diag.0.10E+00 4.3 0.00032570 -3309.3928136930 2.44E-05
233 Kerker/Diag.0.10E+00 4.3 0.00032529 -3309.3927897567 2.39E-05
234 Kerker/Diag.0.10E+00 4.4 0.00032500 -3309.3927669250 2.28E-05
235 Kerker/Diag.0.10E+00 4.4 0.00032468 -3309.3927438598 2.31E-05
236 Kerker/Diag.0.10E+00 4.5 0.00032445 -3309.3927216584 2.22E-05
237 Kerker/Diag.0.10E+00 4.3 0.00032416 -3309.3926995650 2.21E-05
238 Kerker/Diag.0.10E+00 4.5 0.00032393 -3309.3926775157 2.20E-05
239 Kerker/Diag.0.10E+00 4.4 0.00032371 -3309.3926553481 2.22E-05
240 Kerker/Diag.0.10E+00 4.5 0.00032350 -3309.3926335295 2.18E-05
241 Kerker/Diag.0.10E+00 4.5 0.00032315 -3309.3926121845 2.13E-05
242 Kerker/Diag.0.10E+00 4.4 0.00032286 -3309.3925913183 2.09E-05
243 Kerker/Diag.0.10E+00 4.2 0.00032250 -3309.3925711720 2.01E-05
244 Kerker/Diag.0.10E+00 4.2 0.00032221 -3309.3925506869 2.05E-05
245 Kerker/Diag.0.10E+00 4.5 0.00032184 -3309.3925296064 2.11E-05
246 Kerker/Diag.0.10E+00 4.5 0.00032173 -3309.3925098990 1.97E-05
247 Kerker/Diag.0.10E+00 4.5 0.00032177 -3309.3924897637 2.01E-05
248 Kerker/Diag.0.10E+00 4.6 0.00032190 -3309.3924693745 2.04E-05
249 Kerker/Diag.0.10E+00 4.5 0.00032206 -3309.3924497551 1.96E-05
250 Kerker/Diag.0.10E+00 4.3 0.00032217 -3309.3924304625 1.93E-05
251 Kerker/Diag.0.10E+00 4.6 0.00032219 -3309.3924107402 1.97E-05
252 Kerker/Diag.0.10E+00 4.6 0.00032221 -3309.3923914124 1.93E-05
253 Kerker/Diag.0.10E+00 4.3 0.00032234 -3309.3923735563 1.79E-05
254 Kerker/Diag.0.10E+00 4.6 0.00032244 -3309.3923549831 1.86E-05
255 Kerker/Diag.0.10E+00 4.5 0.00032253 -3309.3923365302 1.85E-05
256 Kerker/Diag.0.10E+00 4.5 0.00032256 -3309.3923182884 1.82E-05
257 Kerker/Diag.0.10E+00 4.4 0.00032260 -3309.3923010559 1.72E-05
258 Kerker/Diag.0.10E+00 4.3 0.00032260 -3309.3922830611 1.80E-05
259 Kerker/Diag.0.10E+00 4.4 0.00032255 -3309.3922652405 1.78E-05
260 Kerker/Diag.0.10E+00 4.3 0.00032265 -3309.3922486141 1.66E-05
261 Kerker/Diag.0.10E+00 4.4 0.00032277 -3309.3922311454 1.75E-05
262 Kerker/Diag.0.10E+00 4.4 0.00032272 -3309.3922140384 1.71E-05
263 Kerker/Diag.0.10E+00 4.3 0.00032272 -3309.3921974361 1.66E-05
264 Kerker/Diag.0.10E+00 4.4 0.00032280 -3309.3921812651 1.62E-05
265 Kerker/Diag.0.10E+00 4.6 0.00032289 -3309.3921647681 1.65E-05
266 Kerker/Diag.0.10E+00 4.6 0.00032279 -3309.3921486974 1.61E-05
267 Kerker/Diag.0.10E+00 4.3 0.00032285 -3309.3921322393 1.65E-05
268 Kerker/Diag.0.10E+00 4.5 0.00032288 -3309.3921157510 1.65E-05
269 Kerker/Diag.0.10E+00 4.4 0.00032283 -3309.3920999489 1.58E-05
270 Kerker/Diag.0.10E+00 4.2 0.00032283 -3309.3920843880 1.56E-05
271 Kerker/Diag.0.10E+00 4.5 0.00032282 -3309.3920689445 1.54E-05
272 Kerker/Diag.0.10E+00 4.5 0.00032279 -3309.3920538711 1.51E-05
273 Kerker/Diag.0.10E+00 4.4 0.00032276 -3309.3920392082 1.47E-05
274 Kerker/Diag.0.10E+00 4.4 0.00032274 -3309.3920245976 1.46E-05
275 Kerker/Diag.0.10E+00 4.7 0.00032268 -3309.3920100263 1.46E-05
276 Kerker/Diag.0.10E+00 4.5 0.00032274 -3309.3919954533 1.46E-05
277 Kerker/Diag.0.10E+00 4.4 0.00032261 -3309.3919808965 1.46E-05
278 Kerker/Diag.0.10E+00 4.3 0.00032261 -3309.3919674736 1.34E-05
279 Kerker/Diag.0.10E+00 4.3 0.00032258 -3309.3919532352 1.42E-05
280 Kerker/Diag.0.10E+00 4.6 0.00032258 -3309.3919390307 1.42E-05
281 Kerker/Diag.0.10E+00 4.5 0.00032251 -3309.3919250506 1.40E-05
282 Kerker/Diag.0.10E+00 4.7 0.00032248 -3309.3919107424 1.43E-05
283 Kerker/Diag.0.10E+00 4.5 0.00032238 -3309.3918963599 1.44E-05
284 Kerker/Diag.0.10E+00 4.6 0.00032236 -3309.3918826167 1.37E-05
285 Kerker/Diag.0.10E+00 4.7 0.00032231 -3309.3918691831 1.34E-05
286 Kerker/Diag.0.10E+00 4.5 0.00032213 -3309.3918555646 1.36E-05
287 Kerker/Diag.0.10E+00 4.7 0.00032213 -3309.3918423134 1.33E-05
288 Kerker/Diag.0.10E+00 4.5 0.00032208 -3309.3918287166 1.36E-05
289 Kerker/Diag.0.10E+00 4.6 0.00032201 -3309.3918151507 1.36E-05
290 Kerker/Diag.0.10E+00 4.6 0.00032193 -3309.3918015206 1.36E-05
291 Kerker/Diag.0.10E+00 4.6 0.00032183 -3309.3917882355 1.33E-05
292 Kerker/Diag.0.10E+00 4.6 0.00032173 -3309.3917750934 1.31E-05
293 Kerker/Diag.0.10E+00 4.7 0.00032163 -3309.3917620222 1.31E-05
294 Kerker/Diag.0.10E+00 4.4 0.00032156 -3309.3917487892 1.32E-05
295 Kerker/Diag.0.10E+00 4.4 0.00032149 -3309.3917355815 1.32E-05
296 Kerker/Diag.0.10E+00 4.5 0.00032135 -3309.3917222758 1.33E-05
297 Kerker/Diag.0.10E+00 4.4 0.00032126 -3309.3917094041 1.29E-05
298 Kerker/Diag.0.10E+00 4.7 0.00032115 -3309.3916967280 1.27E-05
299 Kerker/Diag.0.10E+00 4.4 0.00032100 -3309.3916840175 1.27E-05
300 Kerker/Diag.0.10E+00 4.5 0.00032091 -3309.3916713665 1.27E-05
Leaving inner SCF loop after reaching 300 steps.
Electronic density on regular grids: -627.9999999995 0.0000000005
Core density on regular grids: 627.9999999998 -0.0000000002
Total charge density on r-space grids: 0.0000000003
Total charge density g-space grids: 0.0000000003
Overlap energy of the core charge distribution: 0.00000000002339
Self energy of the core charge distribution: -6133.94225516408187
Core Hamiltonian energy: 1626.88462183508818
Hartree energy: 1619.81026911963136
Exchange-correlation energy: -422.09834909825730
Electronic entropic energy: -0.60621248081268
Fermi energy: 0.02885709999468
DFT+U energy: 0.56027655300902
Total energy: -3309.39167136653623
outer SCF iter = 2 RMS gradient = 0.32E-03 energy = -3309.3916713665
1 Kerker/Diag.0.10E+00 8.7 0.01779568 -3309.3941826073 -2.51E-03
2 Kerker/Diag.0.10E+00 4.4 0.01333738 -3309.3911250028 3.06E-03
3 Kerker/Diag.0.10E+00 4.6 0.00271897 -3309.3922370549 -1.11E-03
4 Kerker/Diag.0.10E+00 4.5 0.00043207 -3309.3902042103 2.03E-03
5 Kerker/Diag.0.10E+00 4.3 0.00016390 -3309.3899688706 2.35E-04
6 Kerker/Diag.0.10E+00 4.9 0.00027598 -3309.3904034890 -4.35E-04
7 Kerker/Diag.0.10E+00 4.8 0.00030241 -3309.3908338993 -4.30E-04
8 Kerker/Diag.0.10E+00 4.4 0.00030991 -3309.3911184632 -2.85E-04
9 Kerker/Diag.0.10E+00 4.4 0.00031262 -3309.3912800543 -1.62E-04
10 Kerker/Diag.0.10E+00 4.4 0.00031382 -3309.3913670352 -8.70E-05
11 Kerker/Diag.0.10E+00 4.5 0.00031448 -3309.3914139463 -4.69E-05
12 Kerker/Diag.0.10E+00 4.7 0.00031488 -3309.3914392316 -2.53E-05
13 Kerker/Diag.0.10E+00 4.4 0.00031518 -3309.3914532751 -1.40E-05
14 Kerker/Diag.0.10E+00 4.5 0.00031536 -3309.3914602575 -6.98E-06
15 Kerker/Diag.0.10E+00 4.4 0.00031540 -3309.3914630783 -2.82E-06
16 Kerker/Diag.0.10E+00 4.8 0.00031545 -3309.3914626177 4.61E-07
17 Kerker/Diag.0.10E+00 4.7 0.00031544 -3309.3914601549 2.46E-06
18 Kerker/Diag.0.10E+00 4.5 0.00031540 -3309.3914556735 4.48E-06
19 Kerker/Diag.0.10E+00 4.4 0.00031539 -3309.3914501068 5.57E-06
20 Kerker/Diag.0.10E+00 4.5 0.00031532 -3309.3914435332 6.57E-06
21 Kerker/Diag.0.10E+00 4.5 0.00031524 -3309.3914361754 7.36E-06
22 Kerker/Diag.0.10E+00 4.4 0.00031515 -3309.3914280904 8.08E-06
23 Kerker/Diag.0.10E+00 4.4 0.00031509 -3309.3914191589 8.93E-06
24 Kerker/Diag.0.10E+00 4.3 0.00031498 -3309.3914091864 9.97E-06
25 Kerker/Diag.0.10E+00 4.5 0.00031488 -3309.3913991238 1.01E-05
26 Kerker/Diag.0.10E+00 4.3 0.00031474 -3309.3913886184 1.05E-05
27 Kerker/Diag.0.10E+00 4.3 0.00031464 -3309.3913775169 1.11E-05
28 Kerker/Diag.0.10E+00 4.0 0.00031451 -3309.3913662525 1.13E-05
29 Kerker/Diag.0.10E+00 4.1 0.00031437 -3309.3913544225 1.18E-05
30 Kerker/Diag.0.10E+00 4.3 0.00031419 -3309.3913422613 1.22E-05
31 Kerker/Diag.0.10E+00 4.3 0.00031404 -3309.3913304310 1.18E-05
32 Kerker/Diag.0.10E+00 4.2 0.00031385 -3309.3913183859 1.20E-05
33 Kerker/Diag.0.10E+00 4.3 0.00031368 -3309.3913059939 1.24E-05
34 Kerker/Diag.0.10E+00 4.2 0.00031345 -3309.3912932774 1.27E-05
35 Kerker/Diag.0.10E+00 4.5 0.00031328 -3309.3912808447 1.24E-05
36 Kerker/Diag.0.10E+00 4.2 0.00031310 -3309.3912682050 1.26E-05
37 Kerker/Diag.0.10E+00 4.3 0.00031287 -3309.3912551458 1.31E-05
38 Kerker/Diag.0.10E+00 4.2 0.00031272 -3309.3912420463 1.31E-05
39 Kerker/Diag.0.10E+00 4.4 0.00031248 -3309.3912287402 1.33E-05
40 Kerker/Diag.0.10E+00 4.2 0.00031222 -3309.3912157067 1.30E-05
41 Kerker/Diag.0.10E+00 4.3 0.00031201 -3309.3912027086 1.30E-05
42 Kerker/Diag.0.10E+00 4.3 0.00031177 -3309.3911898903 1.28E-05
43 Kerker/Diag.0.10E+00 4.5 0.00031153 -3309.3911767726 1.31E-05
44 Kerker/Diag.0.10E+00 4.5 0.00031131 -3309.3911638122 1.30E-05
45 Kerker/Diag.0.10E+00 4.4 0.00031109 -3309.3911508514 1.30E-05
46 Kerker/Diag.0.10E+00 4.4 0.00031083 -3309.3911375484 1.33E-05
47 Kerker/Diag.0.10E+00 4.4 0.00031058 -3309.3911241951 1.34E-05
48 Kerker/Diag.0.10E+00 4.5 0.00031034 -3309.3911111389 1.31E-05
49 Kerker/Diag.0.10E+00 4.6 0.00031006 -3309.3910978526 1.33E-05
50 Kerker/Diag.0.10E+00 4.5 0.00030980 -3309.3910845670 1.33E-05
51 Kerker/Diag.0.10E+00 4.4 0.00031122 -3309.3910714275 1.31E-05
52 Kerker/Diag.0.10E+00 4.3 0.00031283 -3309.3910584199 1.30E-05
53 Kerker/Diag.0.10E+00 4.4 0.00031445 -3309.3910457391 1.27E-05
54 Kerker/Diag.0.10E+00 4.6 0.00031611 -3309.3910329996 1.27E-05
55 Kerker/Diag.0.10E+00 4.4 0.00031782 -3309.3910201828 1.28E-05
56 Kerker/Diag.0.10E+00 4.2 0.00031952 -3309.3910072096 1.30E-05
57 Kerker/Diag.0.10E+00 4.3 0.00032124 -3309.3909943098 1.29E-05
58 Kerker/Diag.0.10E+00 4.2 0.00032299 -3309.3909820106 1.23E-05
59 Kerker/Diag.0.10E+00 4.4 0.00032475 -3309.3909695900 1.24E-05
60 Kerker/Diag.0.10E+00 4.4 0.00032647 -3309.3909569856 1.26E-05
61 Kerker/Diag.0.10E+00 4.3 0.00032822 -3309.3909447089 1.23E-05
62 Kerker/Diag.0.10E+00 4.2 0.00032998 -3309.3909322048 1.25E-05
63 Kerker/Diag.0.10E+00 4.3 0.00033178 -3309.3909195043 1.27E-05
64 Kerker/Diag.0.10E+00 4.1 0.00033355 -3309.3909071120 1.24E-05
65 Kerker/Diag.0.10E+00 4.3 0.00033532 -3309.3908947744 1.23E-05
66 Kerker/Diag.0.10E+00 4.3 0.00033716 -3309.3908824662 1.23E-05
67 Kerker/Diag.0.10E+00 4.4 0.00033896 -3309.3908702849 1.22E-05
68 Kerker/Diag.0.10E+00 4.4 0.00034080 -3309.3908580600 1.22E-05
69 Kerker/Diag.0.10E+00 4.2 0.00034262 -3309.3908463362 1.17E-05
70 Kerker/Diag.0.10E+00 4.4 0.00034448 -3309.3908348525 1.15E-05
71 Kerker/Diag.0.10E+00 4.4 0.00034635 -3309.3908231900 1.17E-05
72 Kerker/Diag.0.10E+00 4.3 0.00034824 -3309.3908117483 1.14E-05
73 Kerker/Diag.0.10E+00 4.5 0.00035006 -3309.3908002046 1.15E-05
74 Kerker/Diag.0.10E+00 4.3 0.00035195 -3309.3907885789 1.16E-05
75 Kerker/Diag.0.10E+00 4.1 0.00035380 -3309.3907770914 1.15E-05
76 Kerker/Diag.0.10E+00 4.1 0.00035568 -3309.3907656522 1.14E-05
77 Kerker/Diag.0.10E+00 4.3 0.00035759 -3309.3907542060 1.14E-05
78 Kerker/Diag.0.10E+00 4.2 0.00035950 -3309.3907427758 1.14E-05
79 Kerker/Diag.0.10E+00 4.1 0.00036142 -3309.3907316190 1.12E-05
80 Kerker/Diag.0.10E+00 4.1 0.00036335 -3309.3907204652 1.12E-05
81 Kerker/Diag.0.10E+00 4.1 0.00036528 -3309.3907092010 1.13E-05
82 Kerker/Diag.0.10E+00 4.2 0.00036724 -3309.3906982089 1.10E-05
83 Kerker/Diag.0.10E+00 4.2 0.00036919 -3309.3906870899 1.11E-05
84 Kerker/Diag.0.10E+00 4.0 0.00037115 -3309.3906760793 1.10E-05
85 Kerker/Diag.0.10E+00 4.4 0.00037314 -3309.3906649774 1.11E-05
86 Kerker/Diag.0.10E+00 4.2 0.00037509 -3309.3906543319 1.06E-05
87 Kerker/Diag.0.10E+00 4.3 0.00037708 -3309.3906436380 1.07E-05
88 Kerker/Diag.0.10E+00 4.4 0.00037909 -3309.3906330057 1.06E-05
89 Kerker/Diag.0.10E+00 4.2 0.00038109 -3309.3906223335 1.07E-05
90 Kerker/Diag.0.10E+00 4.3 0.00038309 -3309.3906117367 1.06E-05
91 Kerker/Diag.0.10E+00 4.2 0.00038511 -3309.3906010561 1.07E-05
92 Kerker/Diag.0.10E+00 4.3 0.00038713 -3309.3905904372 1.06E-05
93 Kerker/Diag.0.10E+00 4.2 0.00038917 -3309.3905797554 1.07E-05
94 Kerker/Diag.0.10E+00 4.2 0.00039119 -3309.3905692604 1.05E-05
95 Kerker/Diag.0.10E+00 4.4 0.00039327 -3309.3905586573 1.06E-05
96 Kerker/Diag.0.10E+00 4.4 0.00039534 -3309.3905481273 1.05E-05
97 Kerker/Diag.0.10E+00 4.4 0.00039742 -3309.3905376880 1.04E-05
98 Kerker/Diag.0.10E+00 4.5 0.00039952 -3309.3905275947 1.01E-05
99 Kerker/Diag.0.10E+00 4.3 0.00040159 -3309.3905175572 1.00E-05
100 Kerker/Diag.0.10E+00 4.5 0.00040368 -3309.3905074715 1.01E-05
101 Kerker/Diag.0.10E+00 4.3 0.00040577 -3309.3904972114 1.03E-05
102 Kerker/Diag.0.10E+00 4.5 0.00040788 -3309.3904870337 1.02E-05
103 Kerker/Diag.0.10E+00 4.5 0.00041003 -3309.3904768393 1.02E-05
104 Kerker/Diag.0.10E+00 4.5 0.00041216 -3309.3904668978 9.94E-06
105 Kerker/Diag.0.10E+00 4.5 0.00041428 -3309.3904570924 9.81E-06
106 Kerker/Diag.0.10E+00 4.6 0.00041641 -3309.3904470818 1.00E-05
107 Kerker/Diag.0.10E+00 4.5 0.00041857 -3309.3904371824 9.90E-06
108 Kerker/Diag.0.10E+00 4.5 0.00042073 -3309.3904272492 9.93E-06
109 Kerker/Diag.0.10E+00 4.5 0.00042291 -3309.3904174388 9.81E-06
110 Kerker/Diag.0.10E+00 4.6 0.00042511 -3309.3904075313 9.91E-06
111 Kerker/Diag.0.10E+00 4.6 0.00042728 -3309.3903977140 9.82E-06
112 Kerker/Diag.0.10E+00 4.6 0.00042947 -3309.3903879438 9.77E-06
113 Kerker/Diag.0.10E+00 4.6 0.00043168 -3309.3903783230 9.62E-06
114 Kerker/Diag.0.10E+00 4.6 0.00043389 -3309.3903689134 9.41E-06
115 Kerker/Diag.0.10E+00 4.6 0.00043611 -3309.3903589677 9.95E-06
116 Kerker/Diag.0.10E+00 4.4 0.00043830 -3309.3903491923 9.78E-06
117 Kerker/Diag.0.10E+00 4.6 0.00044052 -3309.3903394393 9.75E-06
118 Kerker/Diag.0.10E+00 4.3 0.00044276 -3309.3903298172 9.62E-06
119 Kerker/Diag.0.10E+00 4.6 0.00044501 -3309.3903201337 9.68E-06
120 Kerker/Diag.0.10E+00 4.5 0.00044728 -3309.3903104165 9.72E-06
121 Kerker/Diag.0.10E+00 4.5 0.00044955 -3309.3903007200 9.70E-06
122 Kerker/Diag.0.10E+00 4.6 0.00045180 -3309.3902911503 9.57E-06
123 Kerker/Diag.0.10E+00 4.5 0.00045408 -3309.3902816724 9.48E-06
124 Kerker/Diag.0.10E+00 4.4 0.00045636 -3309.3902719958 9.68E-06
125 Kerker/Diag.0.10E+00 4.5 0.00045865 -3309.3902624129 9.58E-06
126 Kerker/Diag.0.10E+00 4.6 0.00046095 -3309.3902525749 9.84E-06
127 Kerker/Diag.0.10E+00 4.6 0.00046323 -3309.3902428216 9.75E-06
128 Kerker/Diag.0.10E+00 4.6 0.00046556 -3309.3902330942 9.73E-06
129 Kerker/Diag.0.10E+00 4.4 0.00046784 -3309.3902232251 9.87E-06
130 Kerker/Diag.0.10E+00 4.5 0.00047016 -3309.3902137110 9.51E-06
131 Kerker/Diag.0.10E+00 4.5 0.00047246 -3309.3902038199 9.89E-06
132 Kerker/Diag.0.10E+00 4.6 0.00047481 -3309.3901937823 1.00E-05
133 Kerker/Diag.0.10E+00 4.6 0.00047713 -3309.3901833563 1.04E-05
134 Kerker/Diag.0.10E+00 4.4 0.00047945 -3309.3901731015 1.03E-05
135 Kerker/Diag.0.10E+00 4.5 0.00048181 -3309.3901627560 1.03E-05
136 Kerker/Diag.0.10E+00 4.6 0.00048416 -3309.3901526139 1.01E-05
137 Kerker/Diag.0.10E+00 4.5 0.00048652 -3309.3901424947 1.01E-05
138 Kerker/Diag.0.10E+00 4.6 0.00048888 -3309.3901323846 1.01E-05
139 Kerker/Diag.0.10E+00 4.4 0.00049125 -3309.3901219791 1.04E-05
140 Kerker/Diag.0.10E+00 4.6 0.00049359 -3309.3901116405 1.03E-05
141 Kerker/Diag.0.10E+00 4.4 0.00049597 -3309.3901011407 1.05E-05
142 Kerker/Diag.0.10E+00 4.6 0.00049837 -3309.3900908778 1.03E-05
143 Kerker/Diag.0.10E+00 4.6 0.00050075 -3309.3900807462 1.01E-05
144 Kerker/Diag.0.10E+00 4.5 0.00050313 -3309.3900705118 1.02E-05
145 Kerker/Diag.0.10E+00 4.6 0.00050552 -3309.3900602517 1.03E-05
146 Kerker/Diag.0.10E+00 4.5 0.00050791 -3309.3900496351 1.06E-05
147 Kerker/Diag.0.10E+00 5.1 0.00051032 -3309.3900391432 1.05E-05
148 Kerker/Diag.0.10E+00 4.5 0.00051275 -3309.3900289562 1.02E-05
149 Kerker/Diag.0.10E+00 4.5 0.00051516 -3309.3900184972 1.05E-05
150 Kerker/Diag.0.10E+00 4.3 0.00051756 -3309.3900077049 1.08E-05
151 Kerker/Diag.0.10E+00 4.6 0.00052000 -3309.3899969419 1.08E-05
152 Kerker/Diag.0.10E+00 4.3 0.00052243 -3309.3899862254 1.07E-05
153 Kerker/Diag.0.10E+00 4.4 0.00052484 -3309.3899760022 1.02E-05
154 Kerker/Diag.0.10E+00 4.2 0.00052728 -3309.3899656188 1.04E-05
155 Kerker/Diag.0.10E+00 4.5 0.00052970 -3309.3899553212 1.03E-05
156 Kerker/Diag.0.10E+00 4.4 0.00053215 -3309.3899449977 1.03E-05
157 Kerker/Diag.0.10E+00 4.3 0.00053459 -3309.3899346715 1.03E-05
158 Kerker/Diag.0.10E+00 4.2 0.00053702 -3309.3899243529 1.03E-05
159 Kerker/Diag.0.10E+00 4.4 0.00053946 -3309.3899137014 1.07E-05
160 Kerker/Diag.0.10E+00 4.3 0.00054191 -3309.3899029138 1.08E-05
161 Kerker/Diag.0.10E+00 4.5 0.00054434 -3309.3898919884 1.09E-05
162 Kerker/Diag.0.10E+00 4.5 0.00054680 -3309.3898808142 1.12E-05
163 Kerker/Diag.0.10E+00 4.1 0.00054927 -3309.3898693461 1.15E-05
164 Kerker/Diag.0.10E+00 4.1 0.00055169 -3309.3898581728 1.12E-05
165 Kerker/Diag.0.10E+00 4.3 0.00055417 -3309.3898470874 1.11E-05
166 Kerker/Diag.0.10E+00 4.2 0.00055663 -3309.3898356708 1.14E-05
167 Kerker/Diag.0.10E+00 4.1 0.00055908 -3309.3898242102 1.15E-05
168 Kerker/Diag.0.10E+00 4.5 0.00056155 -3309.3898126531 1.16E-05
169 Kerker/Diag.0.10E+00 4.1 0.00056399 -3309.3898011356 1.15E-05
170 Kerker/Diag.0.10E+00 4.3 0.00056644 -3309.3897893672 1.18E-05
171 Kerker/Diag.0.10E+00 4.3 0.00056889 -3309.3897774766 1.19E-05
172 Kerker/Diag.0.10E+00 4.6 0.00057132 -3309.3897654812 1.20E-05
173 Kerker/Diag.0.10E+00 4.5 0.00057377 -3309.3897533487 1.21E-05
174 Kerker/Diag.0.10E+00 4.5 0.00057624 -3309.3897411379 1.22E-05
175 Kerker/Diag.0.10E+00 4.3 0.00057870 -3309.3897292430 1.19E-05
176 Kerker/Diag.0.10E+00 4.8 0.00058115 -3309.3897172058 1.20E-05
177 Kerker/Diag.0.10E+00 4.6 0.00058362 -3309.3897045155 1.27E-05
178 Kerker/Diag.0.10E+00 4.3 0.00058606 -3309.3896921292 1.24E-05
179 Kerker/Diag.0.10E+00 4.7 0.00058852 -3309.3896795824 1.25E-05
180 Kerker/Diag.0.10E+00 4.3 0.00059097 -3309.3896668891 1.27E-05
181 Kerker/Diag.0.10E+00 4.4 0.00059338 -3309.3896540863 1.28E-05
182 Kerker/Diag.0.10E+00 4.6 0.00059581 -3309.3896409260 1.32E-05
183 Kerker/Diag.0.10E+00 4.4 0.00059824 -3309.3896273777 1.35E-05
184 Kerker/Diag.0.10E+00 4.6 0.00060066 -3309.3896136793 1.37E-05
185 Kerker/Diag.0.10E+00 4.5 0.00060309 -3309.3896000415 1.36E-05
186 Kerker/Diag.0.10E+00 4.6 0.00060555 -3309.3895864023 1.36E-05
187 Kerker/Diag.0.10E+00 4.2 0.00060798 -3309.3895726977 1.37E-05
188 Kerker/Diag.0.10E+00 4.3 0.00061039 -3309.3895592219 1.35E-05
189 Kerker/Diag.0.10E+00 4.4 0.00061280 -3309.3895456767 1.35E-05
190 Kerker/Diag.0.10E+00 4.3 0.00061519 -3309.3895319107 1.38E-05
191 Kerker/Diag.0.10E+00 4.2 0.00061758 -3309.3895182602 1.37E-05
192 Kerker/Diag.0.10E+00 4.2 0.00061998 -3309.3895048512 1.34E-05
193 Kerker/Diag.0.10E+00 4.4 0.00062237 -3309.3894914060 1.34E-05
194 Kerker/Diag.0.10E+00 4.6 0.00062479 -3309.3894778989 1.35E-05
195 Kerker/Diag.0.10E+00 4.4 0.00062717 -3309.3894643350 1.36E-05
196 Kerker/Diag.0.10E+00 4.1 0.00062952 -3309.3894507169 1.36E-05
197 Kerker/Diag.0.10E+00 4.2 0.00063188 -3309.3894366733 1.40E-05
198 Kerker/Diag.0.10E+00 4.3 0.00063426 -3309.3894225009 1.42E-05
199 Kerker/Diag.0.10E+00 4.6 0.00063664 -3309.3894083703 1.41E-05
200 Kerker/Diag.0.10E+00 4.3 0.00063898 -3309.3893947263 1.36E-05
201 Kerker/Diag.0.10E+00 4.3 0.00064130 -3309.3893806935 1.40E-05
202 Kerker/Diag.0.10E+00 4.3 0.00064363 -3309.3893670892 1.36E-05
203 Kerker/Diag.0.10E+00 4.6 0.00064594 -3309.3893535288 1.36E-05
204 Kerker/Diag.0.10E+00 4.5 0.00064826 -3309.3893398787 1.37E-05
205 Kerker/Diag.0.10E+00 4.3 0.00065056 -3309.3893262557 1.36E-05
206 Kerker/Diag.0.10E+00 4.3 0.00065287 -3309.3893128063 1.34E-05
207 Kerker/Diag.0.10E+00 4.3 0.00065514 -3309.3892992365 1.36E-05
208 Kerker/Diag.0.10E+00 4.3 0.00065742 -3309.3892858054 1.34E-05
209 Kerker/Diag.0.10E+00 4.3 0.00065967 -3309.3892727981 1.30E-05
210 Kerker/Diag.0.10E+00 4.5 0.00066194 -3309.3892597238 1.31E-05
211 Kerker/Diag.0.10E+00 4.3 0.00066420 -3309.3892470696 1.27E-05
212 Kerker/Diag.0.10E+00 4.5 0.00066641 -3309.3892344875 1.26E-05
213 Kerker/Diag.0.10E+00 4.2 0.00066864 -3309.3892217988 1.27E-05
214 Kerker/Diag.0.10E+00 4.4 0.00067085 -3309.3892092499 1.25E-05
215 Kerker/Diag.0.10E+00 4.2 0.00067305 -3309.3891967734 1.25E-05
216 Kerker/Diag.0.10E+00 4.4 0.00067522 -3309.3891845489 1.22E-05
217 Kerker/Diag.0.10E+00 4.4 0.00067737 -3309.3891724229 1.21E-05
218 Kerker/Diag.0.10E+00 4.3 0.00067951 -3309.3891607184 1.17E-05
219 Kerker/Diag.0.10E+00 4.4 0.00068164 -3309.3891493479 1.14E-05
220 Kerker/Diag.0.10E+00 4.5 0.00068377 -3309.3891383330 1.10E-05
221 Kerker/Diag.0.10E+00 4.2 0.00068586 -3309.3891275342 1.08E-05
222 Kerker/Diag.0.10E+00 4.3 0.00068797 -3309.3891163190 1.12E-05
223 Kerker/Diag.0.10E+00 4.2 0.00069007 -3309.3891058390 1.05E-05
224 Kerker/Diag.0.10E+00 4.5 0.00069213 -3309.3890956200 1.02E-05
225 Kerker/Diag.0.10E+00 4.5 0.00069415 -3309.3890857043 9.92E-06
226 Kerker/Diag.0.10E+00 4.4 0.00069619 -3309.3890759390 9.77E-06
227 Kerker/Diag.0.10E+00 4.3 0.00069820 -3309.3890660628 9.88E-06
228 Kerker/Diag.0.10E+00 4.4 0.00070017 -3309.3890564764 9.59E-06
229 Kerker/Diag.0.10E+00 4.4 0.00070214 -3309.3890470762 9.40E-06
230 Kerker/Diag.0.10E+00 4.4 0.00070410 -3309.3890375903 9.49E-06
231 Kerker/Diag.0.10E+00 4.3 0.00070604 -3309.3890285717 9.02E-06
232 Kerker/Diag.0.10E+00 4.4 0.00070797 -3309.3890187362 9.84E-06
233 Kerker/Diag.0.10E+00 4.2 0.00070989 -3309.3890101759 8.56E-06
234 Kerker/Diag.0.10E+00 4.6 0.00071177 -3309.3890016969 8.48E-06
235 Kerker/Diag.0.10E+00 4.3 0.00071362 -3309.3889934289 8.27E-06
236 Kerker/Diag.0.10E+00 4.4 0.00071546 -3309.3889851333 8.30E-06
237 Kerker/Diag.0.10E+00 4.3 0.00071729 -3309.3889771655 7.97E-06
238 Kerker/Diag.0.10E+00 4.2 0.00071907 -3309.3889692704 7.90E-06
239 Kerker/Diag.0.10E+00 4.4 0.00072085 -3309.3889612505 8.02E-06
240 Kerker/Diag.0.10E+00 4.1 0.00072262 -3309.3889537080 7.54E-06
241 Kerker/Diag.0.10E+00 4.4 0.00072434 -3309.3889458914 7.82E-06
242 Kerker/Diag.0.10E+00 4.3 0.00072606 -3309.3889385868 7.30E-06
243 Kerker/Diag.0.10E+00 4.2 0.00072774 -3309.3889317353 6.85E-06
244 Kerker/Diag.0.10E+00 4.3 0.00072941 -3309.3889249614 6.77E-06
245 Kerker/Diag.0.10E+00 4.1 0.00073105 -3309.3889181195 6.84E-06
246 Kerker/Diag.0.10E+00 4.2 0.00073266 -3309.3889109797 7.14E-06
247 Kerker/Diag.0.10E+00 4.2 0.00073425 -3309.3889039532 7.03E-06
248 Kerker/Diag.0.10E+00 4.4 0.00073583 -3309.3888973871 6.57E-06
249 Kerker/Diag.0.10E+00 4.5 0.00073736 -3309.3888904332 6.95E-06
250 Kerker/Diag.0.10E+00 4.2 0.00073888 -3309.3888838771 6.56E-06
251 Kerker/Diag.0.10E+00 4.7 0.00074037 -3309.3888776785 6.20E-06
252 Kerker/Diag.0.10E+00 4.5 0.00074183 -3309.3888718322 5.85E-06
253 Kerker/Diag.0.10E+00 4.6 0.00074329 -3309.3888653367 6.50E-06
254 Kerker/Diag.0.10E+00 4.7 0.00074471 -3309.3888594270 5.91E-06
255 Kerker/Diag.0.10E+00 4.7 0.00074610 -3309.3888534653 5.96E-06
256 Kerker/Diag.0.10E+00 4.7 0.00074746 -3309.3888473100 6.16E-06
257 Kerker/Diag.0.10E+00 4.6 0.00074880 -3309.3888413682 5.94E-06
258 Kerker/Diag.0.10E+00 4.4 0.00075008 -3309.3888356443 5.72E-06
259 Kerker/Diag.0.10E+00 4.5 0.00075137 -3309.3888297086 5.94E-06
260 Kerker/Diag.0.10E+00 4.7 0.00075263 -3309.3888234599 6.25E-06
261 Kerker/Diag.0.10E+00 4.5 0.00075385 -3309.3888172308 6.23E-06
262 Kerker/Diag.0.10E+00 4.5 0.00075503 -3309.3888109623 6.27E-06
263 Kerker/Diag.0.10E+00 4.5 0.00075621 -3309.3888052272 5.74E-06
264 Kerker/Diag.0.10E+00 4.4 0.00075733 -3309.3887997991 5.43E-06
265 Kerker/Diag.0.10E+00 4.5 0.00075843 -3309.3887940217 5.78E-06
266 Kerker/Diag.0.10E+00 4.5 0.00075950 -3309.3887882734 5.75E-06
267 Kerker/Diag.0.10E+00 4.8 0.00076056 -3309.3887821646 6.11E-06
268 Kerker/Diag.0.10E+00 4.3 0.00076157 -3309.3887769023 5.26E-06
269 Kerker/Diag.0.10E+00 4.5 0.00076255 -3309.3887717004 5.20E-06
270 Kerker/Diag.0.10E+00 4.3 0.00076349 -3309.3887662124 5.49E-06
271 Kerker/Diag.0.10E+00 4.6 0.00076441 -3309.3887600702 6.14E-06
272 Kerker/Diag.0.10E+00 4.2 0.00076531 -3309.3887536753 6.39E-06
273 Kerker/Diag.0.10E+00 4.3 0.00076616 -3309.3887480211 5.65E-06
274 Kerker/Diag.0.10E+00 4.4 0.00076700 -3309.3887428958 5.13E-06
275 Kerker/Diag.0.10E+00 4.4 0.00076779 -3309.3887373957 5.50E-06
276 Kerker/Diag.0.10E+00 4.4 0.00076856 -3309.3887323352 5.06E-06
277 Kerker/Diag.0.10E+00 4.4 0.00076929 -3309.3887277995 4.54E-06
278 Kerker/Diag.0.10E+00 4.5 0.00076998 -3309.3887233431 4.46E-06
279 Kerker/Diag.0.10E+00 4.3 0.00077064 -3309.3887188196 4.52E-06
280 Kerker/Diag.0.10E+00 4.5 0.00077128 -3309.3887139488 4.87E-06
281 Kerker/Diag.0.10E+00 4.4 0.00077189 -3309.3887096453 4.30E-06
282 Kerker/Diag.0.10E+00 4.2 0.00077245 -3309.3887057943 3.85E-06
283 Kerker/Diag.0.10E+00 4.3 0.00077299 -3309.3887019229 3.87E-06
284 Kerker/Diag.0.10E+00 4.4 0.00077349 -3309.3886979919 3.93E-06
285 Kerker/Diag.0.10E+00 4.1 0.00077397 -3309.3886941597 3.83E-06
286 Kerker/Diag.0.10E+00 4.2 0.00077438 -3309.3886904260 3.73E-06
287 Kerker/Diag.0.10E+00 4.3 0.00077476 -3309.3886866397 3.79E-06
288 Kerker/Diag.0.10E+00 4.2 0.00077519 -3309.3886824155 4.22E-06
289 Kerker/Diag.0.10E+00 4.1 0.00077555 -3309.3886779226 4.49E-06
290 Kerker/Diag.0.10E+00 4.2 0.00077585 -3309.3886743910 3.53E-06
291 Kerker/Diag.0.10E+00 4.2 0.00077612 -3309.3886709885 3.40E-06
292 Kerker/Diag.0.10E+00 4.5 0.00077636 -3309.3886679462 3.04E-06
293 Kerker/Diag.0.10E+00 4.1 0.00077656 -3309.3886649813 2.96E-06
294 Kerker/Diag.0.10E+00 4.1 0.00077672 -3309.3886616294 3.35E-06
295 Kerker/Diag.0.10E+00 4.0 0.00077687 -3309.3886586154 3.01E-06
296 Kerker/Diag.0.10E+00 4.2 0.00077698 -3309.3886548024 3.81E-06
297 Kerker/Diag.0.10E+00 4.0 0.00077706 -3309.3886516926 3.11E-06
298 Kerker/Diag.0.10E+00 4.0 0.00077709 -3309.3886492840 2.41E-06
299 Kerker/Diag.0.10E+00 4.0 0.00077709 -3309.3886468254 2.46E-06
300 Kerker/Diag.0.10E+00 4.1 0.00077705 -3309.3886440293 2.80E-06
Leaving inner SCF loop after reaching 300 steps.
Electronic density on regular grids: -627.9999999995 0.0000000005
Core density on regular grids: 627.9999999998 -0.0000000002
Total charge density on r-space grids: 0.0000000003
Total charge density g-space grids: 0.0000000003
Overlap energy of the core charge distribution: 0.00000000002339
Self energy of the core charge distribution: -6133.94225516408187
Core Hamiltonian energy: 1626.91963268222116
Hartree energy: 1619.79086511562423
Exchange-correlation energy: -422.11653295500241
Electronic entropic energy: -0.59686175608330
Fermi energy: 0.02872987116031
DFT+U energy: 0.55655262253310
Total energy: -3309.38864402934541
outer SCF iter = 3 RMS gradient = 0.78E-03 energy = -3309.3886440293
outer SCF loop FAILED to converge after 3 iterations or 900 steps
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
Integrated absolute spin density : 36.0888187490
WARNING: S**2 computation does not yet treat fractional occupied orbitals
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3309.397410546341689
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 13 x 18 x 13 17570592 100.0% 0.0% 0.0%
flops 26 x 18 x 13 24043968 100.0% 0.0% 0.0%
flops 13 x 18 x 26 24043968 100.0% 0.0% 0.0%
flops 26 x 18 x 26 32902272 100.0% 0.0% 0.0%
flops 13 x 32 x 13 1124517888 100.0% 0.0% 0.0%
flops 26 x 32 x 13 1538813952 100.0% 0.0% 0.0%
flops 13 x 32 x 26 1538813952 100.0% 0.0% 0.0%
flops 26 x 32 x 26 2105745408 100.0% 0.0% 0.0%
flops 13 x 13 x 72 16247711376 100.0% 0.0% 0.0%
flops 13 x 13 x 84 18955663272 100.0% 0.0% 0.0%
flops 26 x 13 x 72 21663615168 100.0% 0.0% 0.0%
flops 13 x 26 x 72 21663615168 100.0% 0.0% 0.0%
flops 26 x 13 x 84 25274217696 100.0% 0.0% 0.0%
flops 13 x 26 x 84 25274217696 100.0% 0.0% 0.0%
flops 26 x 26 x 72 30785137344 100.0% 0.0% 0.0%
flops 26 x 26 x 84 35915993568 100.0% 0.0% 0.0%
flops 13 x 13 x 96 43327230336 100.0% 0.0% 0.0%
flops 26 x 13 x 96 57769640448 100.0% 0.0% 0.0%
flops 13 x 26 x 96 57769640448 100.0% 0.0% 0.0%
flops 26 x 26 x 96 82093699584 100.0% 0.0% 0.0%
flops 13 x 13 x 64 288848202240 100.0% 0.0% 0.0%
flops 26 x 13 x 64 385130936320 100.0% 0.0% 0.0%
flops 13 x 26 x 64 385130936320 100.0% 0.0% 0.0%
flops 26 x 26 x 64 547291330560 100.0% 0.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 2.049548E+12 100.0% 0.0% 0.0%
flops max/rank 98.434667E+09 100.0% 0.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 45281024 100.0% 0.0% 0.0%
number of processed stacks 2078592 100.0% 0.0% 0.0%
average stack size 21.8 0.0 0.0
marketing flops 2.037199E+12
-------------------------------------------------------------------------------
# multiplications 1804
max memory usage/rank 2.409701E+09
# max total images/rank 3
# max 3D layers 1
# MPI messages exchanged 822624
MPI messages size (bytes):
total size 110.011654E+09
min size 93.184000E+03
max size 248.768000E+03
average size 133.732609E+03
MPI breakdown and total messages size (bytes):
size <= 128 0 0
128 < size <= 8192 0 0
8192 < size <= 32768 0 0
32768 < size <= 131072 354093 35953100352
131072 < size <= 4194304 468531 74058199488
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
*** WARNING in dbcsr_mm.F:297 :: Using a non-square number of MPI ranks ***
*** might lead to poor performance. Used ranks: 24 Suggested: 25 49 ***
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 1805
MP_Bcast 25 12.
MP_Allreduce 12689 8.
MP_Alltoall 50498 164136.
MP_Wait 101024
MP_ISend 86588 60621.
MP_IRecv 82988 59791.
MP_Memory 320992
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 2312
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 2881 405616.
MP_Allreduce 19129 1827.
MP_Sync 1805
MP_Alltoall 40556 10332128.
MP_ISendRecv 165784 51360.
MP_Wait 432650
MP_comm_split 1801
MP_ISend 230806 247707.
MP_IRecv 230806 247706.
MP_Recv 2160 299520.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 7.1, the CP2K developers group (2019).
CP2K is freely available from https://www.cp2k.org/ .
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.
Electronic Structure Calculations on Graphics Processing Units, John
Wiley & Sons, Ltd, 173-190 (2016).
GPU-Accelerated Sparse Matrix-Matrix Multiplication for
Linear Scaling Density Functional Theory.
https://dx.doi.org/10.1002/9781118670712.ch8
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
https://dx.doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WIREs Comput Mol Sci., 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
https://dx.doi.org/10.1002/wcms.1159
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
Gaussian basis sets for accurate calculations on molecular systems in
gas and condensed phases.
https://dx.doi.org/10.1063/1.2770708
Genovese, L; Deutsch, T; Goedecker, S.
JOURNAL OF CHEMICAL PHYSICS, 127 (5), 054704 (2007).
Efficient and accurate three-dimensional Poisson solver for surface
problems.
https://dx.doi.org/10.1063/1.2754685
Genovese, L; Deutsch, T; Neelov, A; Goedecker, S; Beylkin, G.
JOURNAL OF CHEMICAL PHYSICS, 125 (7), 074105 (2006).
Efficient solution of Poisson's equation with free boundary conditions.
https://dx.doi.org/10.1063/1.2335442
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
https://dx.doi.org/10.1007/s00214-005-0655-y
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
https://dx.doi.org/10.1016/j.cpc.2004.12.014
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
https://dx.doi.org/10.1109/JPROC.2004.840301
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
https://dx.doi.org/10.1103/PhysRevB.58.3641
Dudarev, SL; Botton, GA; Savrasov, SY; Humphreys, CJ; Sutton, AP.
PHYSICAL REVIEW B, 57 (3), 1505-1509 (1998).
Electron-energy-loss spectra and the structural stability of
nickel oxide: An LSDA+U study.
https://dx.doi.org/10.1103/PhysRevB.57.1505
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
https://dx.doi.org/10.1080/002689797170220
Dudarev, SL; Manh, DN; Sutton, AP.
PHILOSOPHICAL MAGAZINE B, 75 (5), 613-628 (1997).
Effect of Mott-Hubbard correlations on the electronic
structure and structural stability of uranium dioxide.
https://dx.doi.org/10.1080/13642819708202343
Perdew, JP; Burke, K; Ernzerhof, M.
PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).
Generalized gradient approximation made simple.
https://dx.doi.org/10.1103/PhysRevLett.77.3865
Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
https://dx.doi.org/10.1103/PhysRevB.54.1703
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.036 0.049 3955.101 3955.107
qs_forces 1 2.0 0.000 0.001 3954.055 3954.055
qs_energies 1 3.0 0.001 0.010 3949.118 3949.119
scf_env_do_scf 1 4.0 0.002 0.011 3945.324 3945.355
scf_env_do_scf_inner_loop 900 5.0 0.059 0.243 3945.315 3945.344
rebuild_ks_matrix 901 7.0 0.003 0.003 2375.251 2375.265
qs_ks_build_kohn_sham_matrix 901 8.0 0.196 0.241 2375.249 2375.262
qs_ks_update_qs_env 900 6.0 0.009 0.019 2371.963 2371.976
pw_transfer 33331 10.5 3.794 5.262 1336.487 1354.613
fft_wrap_pw1pw2 33331 11.5 0.453 0.614 1332.693 1350.853
fft_wrap_pw1pw2_280 22519 12.5 97.920 102.577 1284.195 1313.910
sum_up_and_integrate 901 9.0 7.959 8.115 1155.712 1156.255
integrate_v_rspace 1802 10.0 683.094 842.061 1147.739 1148.251
qs_rho_update_rho 901 6.0 0.010 0.027 1108.938 1109.055
calculate_rho_elec 1802 7.0 600.874 759.545 1108.927 1109.028
fft3d_ps 33331 13.5 655.349 778.540 987.330 1039.080
qs_vxc_create 901 9.0 0.038 0.067 997.615 1002.430
xc_vxc_pw_create 901 10.0 25.772 27.664 997.577 1002.406
density_rs2pw 1802 8.0 0.145 0.217 472.135 668.025
rs_pw_transfer 14421 10.5 0.218 0.290 387.369 578.563
xc_rho_set_and_dset_create 901 11.0 10.310 10.626 489.404 495.617
mp_waitany 230806 12.5 206.125 393.486 206.125 393.486
rs_pw_transfer_RS2PW_280 1804 10.0 28.359 36.542 197.884 387.366
mp_alltoall_d11v 27051 10.3 172.319 380.410 172.319 380.410
rs_distribute_matrix 3606 9.5 5.108 9.367 170.717 374.887
qs_scf_new_mos 900 6.0 0.037 0.065 322.844 323.680
mp_alltoall_z22v 33331 15.5 207.655 301.811 207.655 301.811
potential_pw2rs 1802 11.0 0.873 1.051 301.052 301.476
eigensolver 1800 7.0 0.129 0.195 288.685 288.859
cp_fm_syevd 1801 8.0 0.018 0.023 244.078 244.306
cp_fm_redistribute_end 1801 9.0 41.756 240.688 42.156 240.963
cp_fm_syevd_base 1801 9.0 198.157 238.079 198.157 238.079
yz_to_x 15319 14.1 35.706 50.876 149.209 227.637
x_to_yz 18012 14.8 87.581 93.023 181.734 225.619
pw_poisson_solve 901 9.0 10.352 11.766 160.800 160.813
pw_scatter_p 18012 13.8 142.785 156.350 142.785 156.350
xc_functional_eval 901 12.0 0.019 0.042 145.751 152.967
pbe_lsd_eval 901 13.0 145.733 152.958 145.733 152.958
gspace_mixing 897 6.0 3.326 3.979 139.056 139.066
rs_pw_transfer_PW2RS_280 1805 13.0 67.127 70.331 116.693 118.617
pw_gather_p 15319 13.1 101.577 117.282 101.577 117.282
-------------------------------------------------------------------------------
The number of warnings for this run is : 3
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2021-04-11 19:27:54.653
***** ** *** *** ** PROGRAM RAN ON h2112.para.cstc
** **** ****** PROGRAM RAN BY sc32189
***** ** ** ** ** PROGRAM PROCESS ID 13683
**** ** ******* ** PROGRAM STOPPED IN /public3/home/sc32189/11-3
-------------- next part --------------
@set datapath /public3/home/sc32189/data
&GLOBAL
PROJECT cp2k
RUN_TYPE ENERGY_FORCE
PRINT_LEVEL low
&END GLOBAL
&FORCE_EVAL
METHOD QUICKSTEP
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME ${datapath}/BASIS_MOLOPT
POTENTIAL_FILE_NAME ${datapath}/GTH_POTENTIALS
UKS T
WFN_RESTART_FILE_NAME ./cp2k-RESTART.wfn
MULTIPLICITY 13
CHARGE 0
PLUS_U_METHOD MULliKEN_CHARGES
# RELAX_MULTIPLICITY 0.1
# SURFACE_DIPOLE_CORRECTION T
# SURF_DIP_DIR
# EXCITATIONS
&QS
EPS_DEFAULT 1.0E-12
EXTRAPOLATION ASPC
EXTRAPOLATION_ORDER 3
&END QS
&MGRID
NGRIDS 4
CUTOFF 550
REL_CUTOFF 60
&END MGRID
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&POISSON
POISSON_SOLVER WAVELET
&WAVELET
&END WAVELET
&END POISSON
#&KPOINTS
# SCHEME MONKHORST-PACK 5 5 3
# SYMMETRY T
# VERBOSE T
# FULL_GRID T
#&END KPOINTS
&SCF
SCF_GUESS RESTART
EPS_SCF 1.0E-6
MAX_SCF 300
ADDED_MOS 500
# CHOLESKY INVERSE
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 4000
&END SMEAR
&DIAGONALIZATION
ALGORITHM STANDARD
EPS_ADAPT 0.01
&END DIAGONALIZATION
&MIXING
METHOD KERKER_MIXING
ALPHA 0.1
BETA 3
NBROYDEN 8
&END MIXING
&OUTER_SCF T
EPS_SCF 1.0E-4
MAX_SCF 2
&END OUTER_SCF
&END SCF
&PRINT
&LOWDIN SILENT
FILENAME lowdin
&END LOWDIN
&HIRSHFELD SILENT
FILENAME hirshfeld
&END HIRSHFELD
&MULLIKEN SILENT
FILENAME Mulliken
&END MULLIKEN
# &PLUS_U
# &EACH
# QS_SCF 1
# &END EACH
# &END PLUS_U
&END PRINT
&END DFT
&SUBSYS
&CELL
ABC 9.99289 10.1300 20.8486
ALPHA_BETA_GAMMA 90 90 90
PERIODIC XY
&END CELL
&COORD
@INCLUDE 'coord.inc'
&END COORD
&KIND O
ELEMENT O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND Co1
ELEMENT Co
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
MAGNETIZATION 3.0
&DFT_PLUS_U
EPS_U_RAMPING 1.0E-3
U_RAMPING 0.1
L 2
U_MINUS_J [ev] 0.5
&END DFT_PLUS_U
&END KIND
&KIND Co2
ELEMENT Co
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
MAGNETIZATION -3.0
&DFT_PLUS_U
EPS_U_RAMPING 1.0E-3
U_RAMPING 0.1
L 2
U_MINUS_J [ev] 0.5
&END DFT_PLUS_U
&END KIND
&KIND Co3
ELEMENT Co
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
MAGNETIZATION 3.0
&DFT_PLUS_U
EPS_U_RAMPING 1.0E-3
U_RAMPING 0.1
L 2
U_MINUS_J [ev] 0.5
&END DFT_PLUS_U
&END KIND
&KIND Co4
ELEMENT Co
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
MAGNETIZATION -3.0
&DFT_PLUS_U
EPS_U_RAMPING 1.0E-3
U_RAMPING 0.1
L 2
U_MINUS_J [ev] 0.5
&END DFT_PLUS_U
&END KIND
&KIND Mo
ELEMENT Mo
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&DFT_PLUS_U
EPS_U_RAMPING 1.0E-3
U_RAMPING 0.1
L 2
U_MINUS_J [ev] 0.8
&END DFT_PLUS_U
&END KIND
&END SUBSYS
&END FORCE_EVAL
#&MOTION
# &CELL_OPT
# EXTERNAL_PRESSURE 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
# KEEP_ANGLES T
# KEEP_SYMMETRY T
# OPTIMIZER CG
# # CONSTRAINT Z
# # TYPE DIRECT_CELL_OPT
# &CG
# &LINE_SEARCH
# TYPE 2PNT
# &END LINE_SEARCH
# &END CG
# &END CELL_OPT
# &GEO_OPT
# &END GEO_OPT
# &PRINT
# &TRAJECTORY
# FORMAT PDB
# &END TRAJECTORY
# &END PRINT
#&END MOTION
-------------- next part --------------
O 6.320343 1.698461 1.000009
O 1.441905 3.376654 1.000015
O 8.641983 5.186123 1.000015
O 6.438301 6.753341 1.000015
O 1.323991 8.431494 1.000020
O 3.918766 10.130008 1.000020
O 3.645608 4.943878 1.000023
O 8.915151 10.130013 1.000023
O 8.641984 7.536953 2.357275
O 3.645617 2.593043 2.357278
O 1.323980 5.914242 2.453361
O 6.320334 4.215754 2.453394
O 6.320347 9.280789 2.470942
O 1.323988 0.849227 2.470980
O 8.641992 2.471954 2.567029
O 3.645609 7.658063 2.567067
O 6.320346 6.763487 3.924307
O 8.641981 0.121108 3.924312
O 6.438299 1.688327 3.924312
O 1.441908 8.441680 3.924312
O 1.323989 3.366479 3.924318
O 3.918764 5.064993 3.924318
O 8.915149 5.064998 3.924321
O 3.645611 10.008904 3.924321
O 8.641982 2.471939 5.281573
O 3.645620 7.658068 5.281576
O 1.323978 0.849228 5.377659
O 6.320337 9.280780 5.377691
O 6.320345 4.215775 5.395240
O 1.323991 5.914253 5.395278
O 8.641995 7.536979 5.491327
O 3.645607 2.593049 5.491365
O 6.320344 1.698473 6.848604
O 1.441906 3.376666 6.848610
O 8.641984 5.186134 6.848610
O 6.438303 6.753353 6.848610
O 1.323992 8.431505 6.848616
O 3.918767 10.130019 6.848616
Co1 9.463128 3.376649 1.000000
Co1 9.463131 8.441675 3.924298
Co1 9.463129 3.376661 6.848596
Co2 4.466584 6.753321 1.000009
Co2 4.466585 6.753332 6.848604
Co2 4.466582 1.688306 3.924307
Co3 5.154336 8.441690 3.924312
Co3 5.154333 3.376664 1.000015
Co3 5.154334 3.376676 6.848610
Co4 0.157880 6.753336 1.000012
Co4 0.157878 1.688322 3.924310
Co4 0.157881 6.753348 6.848607
Mo 2.491097 1.477530 1.000018
Mo 7.487486 8.652460 1.000020
Mo 7.487482 0.738769 2.279614
Mo 2.491102 9.391236 2.279623
Mo 7.487485 5.803780 2.644707
Mo 2.491099 4.326212 2.644713
Mo 2.491100 6.542556 3.924315
Mo 7.487484 3.587446 3.924318
Mo 7.487485 5.803795 5.203912
Mo 2.491099 4.326222 5.203921
Mo 7.487483 0.738765 5.569005
Mo 2.491102 9.391238 5.569011
Mo 2.491098 1.477542 6.848613
Mo 7.487487 8.652472 6.848616
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