[CP2K-user] convergence problem
alberto
albesan... at gmail.com
Fri Mar 26 20:47:21 UTC 2021
Dear cp2k's users,
It's my first geometry optimization calculation with CP2K and I'm having
convergence issues.
In fact, at the end of each scf iteration the message: *** WARNING in
qs_scf.F: 576 :: SCF run NOT converged *** appears.
I believe there are problems with my input. Could someone give me some
suggestions?
I wanted to attach the output but the system wouldn't let me. So I reported
a part of it where I show the problem. I apologize.
OUTPUT:
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| Use memory pool for CPU allocation
F
DBCSR| OMP: Current number of threads
8
DBCSR| OMP: Max number of threads
8
DBCSR| Split modifier for TAS multiplication algorithm
1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2021-03-24
15:07:07.679
***** ** *** *** ** PROGRAM STARTED ON
cg8
** **** ****** PROGRAM STARTED BY
qe
***** ** ** ** ** PROGRAM PROCESS ID
31714
**** ** ******* ** PROGRAM STARTED IN
/home/qe/qe-6.4.1/PHonon/examples/Fe5
CO/CP2K
CP2K| version string: CP2K
version 8.1
CP2K| source code revision number:
git:0b61f2f
CP2K| cp2kflags: omp libint fftw3 libxc spglib check_diag libvori libbqb
CP2K| is freely available from
https://www.cp2k.org/
CP2K| Program compiled at Sun Jan 3 17:23:55 CET
2021
CP2K| Program compiled on
merlin-l-001.psi.ch
CP2K| Program compiled for
Linux-x86-64-gfortran-generic
CP2K| Data directory path
/scratch/krack/github/cp2k-8.1/data
CP2K| Input file name
FeCO5.Geo_Opt_cutoff400_LDA_lasco.inp
GLOBAL| Force Environment number
1
GLOBAL| Basis set file name
BASIS_SET
GLOBAL| Potential file name
GTH_POTENTIALS
GLOBAL| MM Potential file name
MM_POTENTIAL
GLOBAL| Coordinate file name
__STD_INPUT__
GLOBAL| Method name
CP2K
GLOBAL| Project name
FeCO5.Geo_Opt_cutoff400_LDA_lasco
GLOBAL| Preferred FFT library
FFTW3
GLOBAL| Preferred diagonalization lib.
SL
GLOBAL| Run type
GEO_OPT
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
1
GLOBAL| Number of threads for this process
8
GLOBAL| This output is from process
0
GLOBAL| CPU model name Intel(R) Core(TM) i7-7700K CPU @
4.20GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max
average
MEMORY| MemTotal 16229524 16229524 16229524
16229524
MEMORY| MemFree 9307200 9307200 9307200
9307200
MEMORY| Buffers 20 20 20
20
MEMORY| Cached 1871648 1871648 1871648
1871648
MEMORY| Slab 251228 251228 251228
251228
MEMORY| SReclaimable 176648 176648 176648
176648
MEMORY| MemLikelyFree 11355516 11355516 11355516
11355516
GENERATE| Preliminary Number of Bonds generated:
0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
**
**
** ##### ## ##
**
** ## ## ## ## ##
**
** ## ## ## ######
**
** ## ## ## ## ## ##### ## ## #### ## ##### #####
**
** ## ## ## ## ## ## ## ## ## ## ## ## ##
## **
** ## ## ## ## ## ## ## #### ### ## ###### ######
**
** ## ### ## ## ## ## ## ## ## ## ## ##
**
** ####### ##### ## ##### ## ## #### ## ##### ##
**
** ## ##
**
**
**
** ... make the atoms
dance **
**
**
** Copyright (C) by CP2K developers group (2000 - 2020)
**
** J. Chem. Phys. 152, 194103 (2020)
**
**
**
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds:
3
- Atoms:
44
- Shell sets:
84
- Shells:
228
- Primitive Cartesian functions:
224
- Cartesian basis functions:
644
- Spherical basis functions:
596
Maximum angular momentum of- Orbital basis functions:
2
- Local part of the GTH pseudopotential:
2
- Non-local part of the GTH pseudopotential:
3
SCF PARAMETERS Density guess:
ATOMIC
--------------------------------------------------------
max_scf:
500
max_scf_history:
0
max_diis:
4
--------------------------------------------------------
eps_scf:
1.00E-05
eps_scf_history:
0.00E+00
eps_diis:
1.00E-01
eps_eigval:
1.00E-05
--------------------------------------------------------
level_shift [a.u.]:
0.00
--------------------------------------------------------
Mixing method:
DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION
***
*** CONJUGATE GRADIENTS
***
*******************************************************************************
Number of electrons:
264
Number of occupied orbitals:
132
Number of molecular orbitals:
132
Number of orbital functions:
596
Number of independent orbital functions:
596
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy
Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.40E+00 6.8 1.31591016 -926.6016080406
-9.27E+02
2 P_Mix/Diag. 0.40E+00 9.4 1.03729695 -927.0970973172
-4.95E-01
3 P_Mix/Diag. 0.40E+00 9.4 1.38536515 -925.9582430307
1.14E+00
4 P_Mix/Diag. 0.40E+00 9.2 1.42648980 -924.4609867083
1.50E+00
5 P_Mix/Diag. 0.40E+00 9.3 4.36975954 -920.6979918101
3.76E+00
6 P_Mix/Diag. 0.40E+00 9.2 7.10933777 -918.2311197237
2.47E+00
7 P_Mix/Diag. 0.40E+00 9.3 3.69249193 -915.4227730842
2.81E+00
8 P_Mix/Diag. 0.40E+00 9.5 5.66593400 -914.0961527354
1.33E+00
9 P_Mix/Diag. 0.40E+00 9.0 4.38178894 -912.4466571558
1.65E+00
10 P_Mix/Diag. 0.40E+00 9.2 21.38697493 -911.7811182257
6.66E-01
11 P_Mix/Diag. 0.40E+00 9.5 64.16184043 -905.7001296048
6.08E+00
12 P_Mix/Diag. 0.40E+00 9.4 67.31577286 -853.0100894931
5.27E+01
13 P_Mix/Diag. 0.40E+00 9.5 88.29252221 -711.8865098302
1.41E+02
14 P_Mix/Diag. 0.40E+00 9.5 84.75022128 -716.2640408003
-4.38E+00
15 P_Mix/Diag. 0.40E+00 9.7 90.25043246 -674.2784046270
4.20E+01
16 P_Mix/Diag. 0.40E+00 9.6 80.73235781 -673.5678257980
7.11E-01
17 P_Mix/Diag. 0.40E+00 9.6 71.36395573 -657.7679308408
1.58E+01
18 P_Mix/Diag. 0.40E+00 9.7 80.20263536 -656.2958379782
1.47E+00
19 P_Mix/Diag. 0.40E+00 9.2 80.45104428 -651.7837749450
4.51E+00
20 P_Mix/Diag. 0.40E+00 9.2 76.78918029 -651.4075436893
3.76E-01
21 P_Mix/Diag. 0.40E+00 9.6 73.39972125 -649.3935331536
2.01E+00
22 P_Mix/Diag. 0.40E+00 9.7 76.31152174 -649.0212290718
3.72E-01
23 P_Mix/Diag. 0.40E+00 9.5 76.31242264 -648.5952976460
4.26E-01
24 P_Mix/Diag. 0.40E+00 9.7 75.54034180 -648.5722701987
2.30E-02
25 P_Mix/Diag. 0.40E+00 9.2 74.95056096 -648.2645539792
3.08E-01
26 P_Mix/Diag. 0.40E+00 9.7 75.42531681 -648.1794636173
8.51E-02
27 P_Mix/Diag. 0.40E+00 9.5 75.13337063 -648.1609225776
1.85E-02
28 P_Mix/Diag. 0.40E+00 9.5 75.30547606 -648.1778255722
-1.69E-02
29 P_Mix/Diag. 0.40E+00 9.4 75.20582239 -648.1165226652
6.13E-02
30 P_Mix/Diag. 0.40E+00 9.2 75.26661299 -648.0956124995
2.09E-02
31 P_Mix/Diag. 0.40E+00 9.5 75.22774842 -648.1023401545
-6.73E-03
32 P_Mix/Diag. 0.40E+00 9.5 75.26421385 -648.1144514701
-1.21E-02
33 P_Mix/Diag. 0.40E+00 9.6 75.24355753 -648.0972192421
1.72E-02
34 P_Mix/Diag. 0.40E+00 9.6 75.24462823 -648.0927682940
4.45E-03
35 P_Mix/Diag. 0.40E+00 9.6 75.24313375 -648.0946576354
-1.89E-03
36 P_Mix/Diag. 0.40E+00 9.6 75.25439730 -648.1017516226
-7.09E-03
37 P_Mix/Diag. 0.40E+00 9.7 75.24802127 -648.0945533561
7.20E-03
38 P_Mix/Diag. 0.40E+00 9.6 75.24416935 -648.0951173606
-5.64E-04
39 P_Mix/Diag. 0.40E+00 9.6 75.24615568 -648.0937909131
1.33E-03
40 P_Mix/Diag. 0.40E+00 9.6 75.25067628 -648.0985314002
-4.74E-03
41 P_Mix/Diag. 0.40E+00 9.6 75.24806281 -648.0940832042
4.45E-03
42 P_Mix/Diag. 0.40E+00 9.7 75.24571395 -648.0963547625
-2.27E-03
43 P_Mix/Diag. 0.40E+00 9.6 75.24698501 -648.0937713717
2.58E-03
44 P_Mix/Diag. 0.40E+00 9.6 75.24895285 -648.0975689551
-3.80E-03
45 P_Mix/Diag. 0.40E+00 9.8 75.24778076 -648.0939533083
3.62E-03
46 P_Mix/Diag. 0.40E+00 9.3 75.24670501 -648.0968356466
-2.88E-03
47 P_Mix/Diag. 0.40E+00 9.6 75.24728174 -648.0938169333
3.02E-03
48 P_Mix/Diag. 0.40E+00 9.5 75.24814765 -648.0972567362
-3.44E-03
49 P_Mix/Diag. 0.40E+00 9.6 75.24761161 -648.0939034638
3.35E-03
50 P_Mix/Diag. 0.40E+00 9.5 75.24717802 -648.0970077844
-3.10E-03
51 P_Mix/Diag. 0.40E+00 9.7 75.24739810 -648.0938449290
3.16E-03
52 P_Mix/Diag. 0.40E+00 9.5 75.24778170 -648.0971521062
-3.31E-03
53 P_Mix/Diag. 0.40E+00 9.5 75.24753118 -648.0938824110
3.27E-03
54 P_Mix/Diag. 0.40E+00 9.5 75.24737626 -648.0970675757
-3.19E-03
55 P_Mix/Diag. 0.40E+00 9.8 75.24744300 -648.0938580671
3.21E-03
56 P_Mix/Diag. 0.40E+00 9.6 75.24761733 -648.0971166850
-3.26E-03
57 P_Mix/Diag. 0.40E+00 9.4 75.24749487 -648.0938735436
3.24E-03
58 P_Mix/Diag. 0.40E+00 9.7 75.24745026 -648.0970880640
-3.21E-03
59 P_Mix/Diag. 0.40E+00 9.5 75.24745889 -648.0938636983
3.22E-03
60 P_Mix/Diag. 0.40E+00 9.6 75.24754199 -648.0971046804
-3.24E-03
61 P_Mix/Diag. 0.40E+00 9.6 75.24747819 -648.0938698979
3.23E-03
62 P_Mix/Diag. 0.40E+00 9.7 75.24747282 -648.0970950294
-3.23E-03
63 P_Mix/Diag. 0.40E+00 9.8 75.24746337 -648.0938660048
3.23E-03
64 P_Mix/Diag. 0.40E+00 9.5 75.24750532 -648.0971006221
-3.23E-03
65 P_Mix/Diag. 0.40E+00 9.6 75.24746999 -648.0938684350
3.23E-03
66 P_Mix/Diag. 0.40E+00 9.5 75.24747578 -648.0970973834
-3.23E-03
67 P_Mix/Diag. 0.40E+00 9.6 75.24746366 -648.0938669229
3.23E-03
68 P_Mix/Diag. 0.40E+00 9.7 75.24748568 -648.0970992557
-3.23E-03
69 P_Mix/Diag. 0.40E+00 9.3 75.24746552 -648.0938678599
3.23E-03
70 P_Mix/Diag. 0.40E+00 9.5 75.24747223 -648.0970981746
-3.23E-03
71 P_Mix/Diag. 0.40E+00 9.7 75.24746262 -648.0938672811
3.23E-03
72 P_Mix/Diag. 0.40E+00 9.8 75.24747398 -648.0970987978
-3.23E-03
73 P_Mix/Diag. 0.40E+00 9.7 75.24746280 -648.0938676375
3.23E-03
74 P_Mix/Diag. 0.40E+00 9.6 75.24746723 -648.0970984390
-3.23E-03
75 P_Mix/Diag. 0.40E+00 9.7 75.24746133 -648.0938674186
3.23E-03
76 P_Mix/Diag. 0.40E+00 9.5 75.24746636 -648.0970986452
-3.23E-03
77 P_Mix/Diag. 0.40E+00 9.9 75.24746100 -648.0938675527
3.23E-03
78 P_Mix/Diag. 0.40E+00 9.3 75.24746259 -648.0970985269
-3.23E-03
79 P_Mix/Diag. 0.40E+00 9.7 75.24746018 -648.0938674707
3.23E-03
80 P_Mix/Diag. 0.40E+00 9.3 75.24746113 -648.0970985947
-3.23E-03
81 P_Mix/Diag. 0.40E+00 9.2 75.24745975 -648.0938675207
3.23E-03
82 P_Mix/Diag. 0.40E+00 9.4 75.24745931 -648.0970985559
-3.23E-03
83 P_Mix/Diag. 0.40E+00 9.7 75.24745925 -648.0938674903
3.23E-03
84 P_Mix/Diag. 0.40E+00 9.5 75.24746125 -648.0970985780
-3.23E-03
85 P_Mix/Diag. 0.40E+00 9.7 75.24745969 -648.0938675088
3.23E-03
86 P_Mix/Diag. 0.40E+00 9.7 75.24746235 -648.0970985655
-3.23E-03
87 P_Mix/Diag. 0.40E+00 9.7 75.24745992 -648.0938674976
3.23E-03
88 P_Mix/Diag. 0.40E+00 9.4 75.24746361 -648.0970985726
-3.23E-03
89 P_Mix/Diag. 0.40E+00 9.6 75.24746027 -648.0938675044
3.23E-03
90 P_Mix/Diag. 0.40E+00 9.6 75.24746440 -648.0970985686
-3.23E-03
91 P_Mix/Diag. 0.40E+00 9.4 75.24746042 -648.0938675003
3.23E-03
92 P_Mix/Diag. 0.40E+00 9.5 75.24746522 -648.0970985709
-3.23E-03
93 P_Mix/Diag. 0.40E+00 9.1 75.24746067 -648.0938675027
3.23E-03
94 P_Mix/Diag. 0.40E+00 9.7 75.24746570 -648.0970985696
-3.23E-03
95 P_Mix/Diag. 0.40E+00 9.3 75.24746074 -648.0938675012
3.23E-03
96 P_Mix/Diag. 0.40E+00 9.6 75.24746620 -648.0970985703
-3.23E-03
97 P_Mix/Diag. 0.40E+00 9.7 75.24746091 -648.0938675021
3.23E-03
98 P_Mix/Diag. 0.40E+00 9.7 75.24746644 -648.0970985699
-3.23E-03
99 P_Mix/Diag. 0.40E+00 9.7 75.24746093 -648.0938675016
3.23E-03
100 P_Mix/Diag. 0.40E+00 9.8 75.24746671 -648.0970985701
-3.23E-03
101 P_Mix/Diag. 0.40E+00 9.6 75.24746104 -648.0938675019
3.23E-03
102 P_Mix/Diag. 0.40E+00 9.7 75.24746676 -648.0970985700
-3.23E-03
103 P_Mix/Diag. 0.40E+00 9.5 75.24746101 -648.0938675017
3.23E-03
104 P_Mix/Diag. 0.40E+00 9.6 75.24746685 -648.0970985701
-3.23E-03
105 P_Mix/Diag. 0.40E+00 9.9 75.24746108 -648.0938675018
3.23E-03
106 P_Mix/Diag. 0.40E+00 9.6 75.24746675 -648.0970985700
-3.23E-03
107 P_Mix/Diag. 0.40E+00 9.7 75.24746102 -648.0938675018
3.23E-03
108 P_Mix/Diag. 0.40E+00 9.5 75.24746672 -648.0970985700
-3.23E-03
109 P_Mix/Diag. 0.40E+00 9.5 75.24746105 -648.0938675018
3.23E-03
110 P_Mix/Diag. 0.40E+00 9.6 75.24746652 -648.0970985700
-3.23E-03
111 P_Mix/Diag. 0.40E+00 9.7 75.24746097 -648.0938675018
3.23E-03
112 P_Mix/Diag. 0.40E+00 9.7 75.24746640 -648.0970985700
-3.23E-03
113 P_Mix/Diag. 0.40E+00 9.6 75.24746098 -648.0938675018
3.23E-03
114 P_Mix/Diag. 0.40E+00 10.1 75.24746613 -648.0970985700
-3.23E-03
115 P_Mix/Diag. 0.40E+00 9.5 75.24746088 -648.0938675018
3.23E-03
116 P_Mix/Diag. 0.40E+00 9.6 75.24746596 -648.0970985700
-3.23E-03
117 P_Mix/Diag. 0.40E+00 9.3 75.24746088 -648.0938675018
3.23E-03
118 P_Mix/Diag. 0.40E+00 9.5 75.24746564 -648.0970985700
-3.23E-03
119 P_Mix/Diag. 0.40E+00 9.4 75.24746076 -648.0938675018
3.23E-03
120 P_Mix/Diag. 0.40E+00 9.3 75.24746543 -648.0970985700
-3.23E-03
121 P_Mix/Diag. 0.40E+00 9.6 75.24746076 -648.0938675018
3.23E-03
122 P_Mix/Diag. 0.40E+00 9.5 75.24746510 -648.0970985700
-3.23E-03
123 P_Mix/Diag. 0.40E+00 9.5 75.24746063 -648.0938675018
3.23E-03
124 P_Mix/Diag. 0.40E+00 9.6 75.24746487 -648.0970985700
-3.23E-03
125 P_Mix/Diag. 0.40E+00 9.7 75.24746062 -648.0938675018
3.23E-03
126 P_Mix/Diag. 0.40E+00 9.5 75.24746452 -648.0970985700
-3.23E-03
127 P_Mix/Diag. 0.40E+00 9.8 75.24746050 -648.0938675018
3.23E-03
128 P_Mix/Diag. 0.40E+00 9.5 75.24746429 -648.0970985700
-3.23E-03
129 P_Mix/Diag. 0.40E+00 9.3 75.24746049 -648.0938675018
3.23E-03
130 P_Mix/Diag. 0.40E+00 9.7 75.24746395 -648.0970985700
-3.23E-03
131 P_Mix/Diag. 0.40E+00 9.6 75.24746036 -648.0938675018
3.23E-03
132 P_Mix/Diag. 0.40E+00 9.5 75.24746373 -648.0970985700
-3.23E-03
133 P_Mix/Diag. 0.40E+00 9.5 75.24746035 -648.0938675018
3.23E-03
134 P_Mix/Diag. 0.40E+00 9.6 75.24746339 -648.0970985700
-3.23E-03
135 P_Mix/Diag. 0.40E+00 9.4 75.24746023 -648.0938675018
3.23E-03
136 P_Mix/Diag. 0.40E+00 9.4 75.24746318 -648.0970985700
-3.23E-03
137 P_Mix/Diag. 0.40E+00 9.7 75.24746022 -648.0938675018
3.23E-03
138 P_Mix/Diag. 0.40E+00 9.7 75.24746286 -648.0970985700
-3.23E-03
139 P_Mix/Diag. 0.40E+00 9.6 75.24746010 -648.0938675018
3.23E-03
140 P_Mix/Diag. 0.40E+00 10.0 75.24746267 -648.0970985700
-3.23E-03
141 P_Mix/Diag. 0.40E+00 9.8 75.24746010 -648.0938675018
3.23E-03
142 P_Mix/Diag. 0.40E+00 9.7 75.24746237 -648.0970985700
-3.23E-03
143 P_Mix/Diag. 0.40E+00 9.5 75.24745998 -648.0938675018
3.23E-03
144 P_Mix/Diag. 0.40E+00 9.8 75.24746220 -648.0970985700
-3.23E-03
145 P_Mix/Diag. 0.40E+00 9.4 75.24745999 -648.0938675018
3.23E-03
146 P_Mix/Diag. 0.40E+00 9.9 75.24746192 -648.0970985700
-3.23E-03
147 P_Mix/Diag. 0.40E+00 9.9 75.24745988 -648.0938675018
3.23E-03
148 P_Mix/Diag. 0.40E+00 9.8 75.24746177 -648.0970985700
-3.23E-03
149 P_Mix/Diag. 0.40E+00 9.8 75.24745988 -648.0938675018
3.23E-03
150 P_Mix/Diag. 0.40E+00 9.8 75.24746151 -648.0970985700
-3.23E-03
151 P_Mix/Diag. 0.40E+00 9.9 75.24745978 -648.0938675018
3.23E-03
152 P_Mix/Diag. 0.40E+00 9.4 75.24746139 -648.0970985700
-3.23E-03
153 P_Mix/Diag. 0.40E+00 9.6 75.24745979 -648.0938675018
3.23E-03
154 P_Mix/Diag. 0.40E+00 9.6 75.24746115 -648.0970985700
-3.23E-03
155 P_Mix/Diag. 0.40E+00 9.7 75.24745969 -648.0938675018
3.23E-03
156 P_Mix/Diag. 0.40E+00 9.6 75.24746104 -648.0970985700
-3.23E-03
157 P_Mix/Diag. 0.40E+00 9.2 75.24745971 -648.0938675018
3.23E-03
158 P_Mix/Diag. 0.40E+00 9.6 75.24746083 -648.0970985700
-3.23E-03
159 P_Mix/Diag. 0.40E+00 9.8 75.24745961 -648.0938675018
3.23E-03
160 P_Mix/Diag. 0.40E+00 9.3 75.24746075 -648.0970985700
-3.23E-03
161 P_Mix/Diag. 0.40E+00 9.5 75.24745964 -648.0938675018
3.23E-03
162 P_Mix/Diag. 0.40E+00 9.6 75.24746055 -648.0970985700
-3.23E-03
163 P_Mix/Diag. 0.40E+00 9.6 75.24745955 -648.0938675018
3.23E-03
164 P_Mix/Diag. 0.40E+00 9.7 75.24746048 -648.0970985700
-3.23E-03
165 P_Mix/Diag. 0.40E+00 9.7 75.24745958 -648.0938675018
3.23E-03
166 P_Mix/Diag. 0.40E+00 9.8 75.24746031 -648.0970985700
-3.23E-03
167 P_Mix/Diag. 0.40E+00 9.6 75.24745949 -648.0938675018
3.23E-03
168 P_Mix/Diag. 0.40E+00 9.7 75.24746026 -648.0970985700
-3.23E-03
169 P_Mix/Diag. 0.40E+00 9.6 75.24745952 -648.0938675018
3.23E-03
170 P_Mix/Diag. 0.40E+00 9.7 75.24746010 -648.0970985700
-3.23E-03
171 P_Mix/Diag. 0.40E+00 9.7 75.24745944 -648.0938675018
3.23E-03
172 P_Mix/Diag. 0.40E+00 9.6 75.24746007 -648.0970985700
-3.23E-03
173 P_Mix/Diag. 0.40E+00 9.6 75.24745948 -648.0938675018
3.23E-03
174 P_Mix/Diag. 0.40E+00 9.7 75.24745993 -648.0970985700
-3.23E-03
175 P_Mix/Diag. 0.40E+00 9.9 75.24745940 -648.0938675018
3.23E-03
176 P_Mix/Diag. 0.40E+00 9.4 75.24745991 -648.0970985700
-3.23E-03
177 P_Mix/Diag. 0.40E+00 9.8 75.24745944 -648.0938675018
3.23E-03
178 P_Mix/Diag. 0.40E+00 9.9 75.24745978 -648.0970985700
-3.23E-03
179 P_Mix/Diag. 0.40E+00 9.7 75.24745936 -648.0938675018
3.23E-03
180 P_Mix/Diag. 0.40E+00 9.6 75.24745977 -648.0970985700
-3.23E-03
181 P_Mix/Diag. 0.40E+00 9.9 75.24745940 -648.0938675018
3.23E-03
182 P_Mix/Diag. 0.40E+00 9.7 75.24745966 -648.0970985700
-3.23E-03
183 P_Mix/Diag. 0.40E+00 9.3 75.24745933 -648.0938675018
3.23E-03
184 P_Mix/Diag. 0.40E+00 9.5 75.24745966 -648.0970985700
-3.23E-03
185 P_Mix/Diag. 0.40E+00 9.5 75.24745938 -648.0938675018
3.23E-03
186 P_Mix/Diag. 0.40E+00 9.7 75.24745955 -648.0970985700
-3.23E-03
187 P_Mix/Diag. 0.40E+00 9.4 75.24745931 -648.0938675018
3.23E-03
188 P_Mix/Diag. 0.40E+00 9.6 75.24745957 -648.0970985700
-3.23E-03
189 P_Mix/Diag. 0.40E+00 9.2 75.24745935 -648.0938675018
3.23E-03
190 P_Mix/Diag. 0.40E+00 9.7 75.24745947 -648.0970985700
-3.23E-03
191 P_Mix/Diag. 0.40E+00 9.9 75.24745929 -648.0938675018
3.23E-03
192 P_Mix/Diag. 0.40E+00 9.7 75.24745949 -648.0970985700
-3.23E-03
193 P_Mix/Diag. 0.40E+00 9.9 75.24745934 -648.0938675018
3.23E-03
194 P_Mix/Diag. 0.40E+00 9.3 75.24745940 -648.0970985700
-3.23E-03
195 P_Mix/Diag. 0.40E+00 9.7 75.24745927 -648.0938675018
3.23E-03
196 P_Mix/Diag. 0.40E+00 9.6 75.24745943 -648.0970985700
-3.23E-03
197 P_Mix/Diag. 0.40E+00 9.8 75.24745932 -648.0938675018
3.23E-03
198 P_Mix/Diag. 0.40E+00 9.8 75.24745935 -648.0970985700
-3.23E-03
199 P_Mix/Diag. 0.40E+00 9.6 75.24745926 -648.0938675018
3.23E-03
200 P_Mix/Diag. 0.40E+00 9.8 75.24745938 -648.0970985700
-3.23E-03
201 P_Mix/Diag. 0.40E+00 9.1 75.24745931 -648.0938675018
3.23E-03
202 P_Mix/Diag. 0.40E+00 9.6 75.24745930 -648.0970985700
-3.23E-03
203 P_Mix/Diag. 0.40E+00 9.6 75.24745927 -648.0938675018
3.23E-03
204 P_Mix/Diag. 0.40E+00 9.6 75.24745935 -648.0970985700
-3.23E-03
205 P_Mix/Diag. 0.40E+00 9.6 75.24745930 -648.0938675018
3.23E-03
206 P_Mix/Diag. 0.40E+00 9.6 75.24745927 -648.0970985700
-3.23E-03
207 P_Mix/Diag. 0.40E+00 9.5 75.24745928 -648.0938675018
3.23E-03
208 P_Mix/Diag. 0.40E+00 9.9 75.24745932 -648.0970985700
-3.23E-03
209 P_Mix/Diag. 0.40E+00 9.1 75.24745929 -648.0938675018
3.23E-03
210 P_Mix/Diag. 0.40E+00 9.5 75.24745927 -648.0970985700
-3.23E-03
211 P_Mix/Diag. 0.40E+00 9.7 75.24745928 -648.0938675018
3.23E-03
212 P_Mix/Diag. 0.40E+00 9.6 75.24745930 -648.0970985700
-3.23E-03
213 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0938675018
3.23E-03
214 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700
-3.23E-03
215 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
216 P_Mix/Diag. 0.40E+00 9.5 75.24745928 -648.0970985700
-3.23E-03
217 P_Mix/Diag. 0.40E+00 9.4 75.24745928 -648.0938675018
3.23E-03
218 P_Mix/Diag. 0.40E+00 9.4 75.24745930 -648.0970985700
-3.23E-03
219 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
220 P_Mix/Diag. 0.40E+00 9.7 75.24745927 -648.0970985700
-3.23E-03
221 P_Mix/Diag. 0.40E+00 9.4 75.24745928 -648.0938675018
3.23E-03
222 P_Mix/Diag. 0.40E+00 9.8 75.24745931 -648.0970985700
-3.23E-03
223 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
224 P_Mix/Diag. 0.40E+00 9.5 75.24745926 -648.0970985700
-3.23E-03
225 P_Mix/Diag. 0.40E+00 9.6 75.24745928 -648.0938675018
3.23E-03
226 P_Mix/Diag. 0.40E+00 9.6 75.24745932 -648.0970985700
-3.23E-03
227 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0938675018
3.23E-03
228 P_Mix/Diag. 0.40E+00 9.7 75.24745926 -648.0970985700
-3.23E-03
229 P_Mix/Diag. 0.40E+00 9.5 75.24745928 -648.0938675018
3.23E-03
230 P_Mix/Diag. 0.40E+00 9.6 75.24745932 -648.0970985700
-3.23E-03
231 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
232 P_Mix/Diag. 0.40E+00 9.6 75.24745926 -648.0970985700
-3.23E-03
233 P_Mix/Diag. 0.40E+00 9.4 75.24745928 -648.0938675018
3.23E-03
234 P_Mix/Diag. 0.40E+00 9.1 75.24745932 -648.0970985700
-3.23E-03
235 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
236 P_Mix/Diag. 0.40E+00 9.9 75.24745926 -648.0970985700
-3.23E-03
237 P_Mix/Diag. 0.40E+00 9.7 75.24745928 -648.0938675018
3.23E-03
238 P_Mix/Diag. 0.40E+00 9.5 75.24745932 -648.0970985700
-3.23E-03
239 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
240 P_Mix/Diag. 0.40E+00 9.5 75.24745926 -648.0970985700
-3.23E-03
241 P_Mix/Diag. 0.40E+00 9.5 75.24745928 -648.0938675018
3.23E-03
242 P_Mix/Diag. 0.40E+00 9.6 75.24745932 -648.0970985700
-3.23E-03
243 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
244 P_Mix/Diag. 0.40E+00 9.7 75.24745926 -648.0970985700
-3.23E-03
245 P_Mix/Diag. 0.40E+00 9.6 75.24745928 -648.0938675018
3.23E-03
246 P_Mix/Diag. 0.40E+00 9.2 75.24745932 -648.0970985700
-3.23E-03
247 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
248 P_Mix/Diag. 0.40E+00 9.7 75.24745926 -648.0970985700
-3.23E-03
249 P_Mix/Diag. 0.40E+00 9.3 75.24745928 -648.0938675018
3.23E-03
250 P_Mix/Diag. 0.40E+00 9.5 75.24745932 -648.0970985700
-3.23E-03
251 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
252 P_Mix/Diag. 0.40E+00 9.7 75.24745926 -648.0970985700
-3.23E-03
253 P_Mix/Diag. 0.40E+00 9.6 75.24745928 -648.0938675018
3.23E-03
254 P_Mix/Diag. 0.40E+00 9.7 75.24745931 -648.0970985700
-3.23E-03
255 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0938675018
3.23E-03
256 P_Mix/Diag. 0.40E+00 9.8 75.24745926 -648.0970985700
-3.23E-03
257 P_Mix/Diag. 0.40E+00 9.4 75.24745928 -648.0938675018
3.23E-03
258 P_Mix/Diag. 0.40E+00 9.5 75.24745931 -648.0970985700
-3.23E-03
259 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0938675018
3.23E-03
260 P_Mix/Diag. 0.40E+00 9.7 75.24745926 -648.0970985700
-3.23E-03
261 P_Mix/Diag. 0.40E+00 9.4 75.24745928 -648.0938675018
3.23E-03
262 P_Mix/Diag. 0.40E+00 9.4 75.24745931 -648.0970985700
-3.23E-03
263 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
264 P_Mix/Diag. 0.40E+00 9.7 75.24745927 -648.0970985700
-3.23E-03
265 P_Mix/Diag. 0.40E+00 9.4 75.24745928 -648.0938675018
3.23E-03
266 P_Mix/Diag. 0.40E+00 9.7 75.24745931 -648.0970985700
-3.23E-03
267 P_Mix/Diag. 0.40E+00 10.0 75.24745929 -648.0938675018
3.23E-03
268 P_Mix/Diag. 0.40E+00 9.6 75.24745927 -648.0970985700
-3.23E-03
269 P_Mix/Diag. 0.40E+00 9.4 75.24745928 -648.0938675018
3.23E-03
270 P_Mix/Diag. 0.40E+00 9.1 75.24745930 -648.0970985700
-3.23E-03
271 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
272 P_Mix/Diag. 0.40E+00 9.6 75.24745927 -648.0970985700
-3.23E-03
273 P_Mix/Diag. 0.40E+00 9.6 75.24745928 -648.0938675018
3.23E-03
274 P_Mix/Diag. 0.40E+00 9.6 75.24745930 -648.0970985700
-3.23E-03
275 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
276 P_Mix/Diag. 0.40E+00 9.5 75.24745927 -648.0970985700
-3.23E-03
277 P_Mix/Diag. 0.40E+00 9.6 75.24745928 -648.0938675018
3.23E-03
278 P_Mix/Diag. 0.40E+00 9.6 75.24745930 -648.0970985700
-3.23E-03
279 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
280 P_Mix/Diag. 0.40E+00 9.5 75.24745927 -648.0970985700
-3.23E-03
281 P_Mix/Diag. 0.40E+00 10.0 75.24745928 -648.0938675018
3.23E-03
282 P_Mix/Diag. 0.40E+00 9.8 75.24745930 -648.0970985700
-3.23E-03
283 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
284 P_Mix/Diag. 0.40E+00 9.5 75.24745928 -648.0970985700
-3.23E-03
285 P_Mix/Diag. 0.40E+00 9.8 75.24745928 -648.0938675018
3.23E-03
286 P_Mix/Diag. 0.40E+00 9.6 75.24745930 -648.0970985700
-3.23E-03
287 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0938675018
3.23E-03
288 P_Mix/Diag. 0.40E+00 9.5 75.24745928 -648.0970985700
-3.23E-03
289 P_Mix/Diag. 0.40E+00 9.8 75.24745928 -648.0938675018
3.23E-03
290 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0970985700
-3.23E-03
291 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
292 P_Mix/Diag. 0.40E+00 9.6 75.24745928 -648.0970985700
-3.23E-03
293 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018
3.23E-03
294 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700
-3.23E-03
295 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0938675018
3.23E-03
296 P_Mix/Diag. 0.40E+00 9.5 75.24745928 -648.0970985700
-3.23E-03
297 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
298 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
299 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
300 P_Mix/Diag. 0.40E+00 9.5 75.24745928 -648.0970985700
-3.23E-03
301 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018
3.23E-03
302 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700
-3.23E-03
303 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0938675018
3.23E-03
304 P_Mix/Diag. 0.40E+00 10.0 75.24745928 -648.0970985700
-3.23E-03
305 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
306 P_Mix/Diag. 0.40E+00 10.0 75.24745929 -648.0970985700
-3.23E-03
307 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
308 P_Mix/Diag. 0.40E+00 9.5 75.24745928 -648.0970985700
-3.23E-03
309 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
310 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0970985700
-3.23E-03
311 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
312 P_Mix/Diag. 0.40E+00 9.5 75.24745928 -648.0970985700
-3.23E-03
313 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
314 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700
-3.23E-03
315 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
316 P_Mix/Diag. 0.40E+00 9.5 75.24745928 -648.0970985700
-3.23E-03
317 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
318 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
319 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0938675018
3.23E-03
320 P_Mix/Diag. 0.40E+00 9.5 75.24745928 -648.0970985700
-3.23E-03
321 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0938675018
3.23E-03
322 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700
-3.23E-03
323 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
324 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700
-3.23E-03
325 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0938675018
3.23E-03
326 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700
-3.23E-03
327 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0938675018
3.23E-03
328 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700
-3.23E-03
329 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
330 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700
-3.23E-03
331 P_Mix/Diag. 0.40E+00 9.9 75.24745929 -648.0938675018
3.23E-03
332 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700
-3.23E-03
333 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
334 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
335 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
336 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0970985700
-3.23E-03
337 P_Mix/Diag. 0.40E+00 9.2 75.24745929 -648.0938675018
3.23E-03
338 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700
-3.23E-03
339 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
340 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700
-3.23E-03
341 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018
3.23E-03
342 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
343 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
344 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700
-3.23E-03
345 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
346 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700
-3.23E-03
347 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018
3.23E-03
348 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
349 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
350 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700
-3.23E-03
351 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0938675018
3.23E-03
352 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700
-3.23E-03
353 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0938675018
3.23E-03
354 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
355 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
356 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
357 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
358 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700
-3.23E-03
359 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
360 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
361 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
362 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
363 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
364 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700
-3.23E-03
365 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0938675018
3.23E-03
366 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0970985700
-3.23E-03
367 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
368 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
369 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
370 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700
-3.23E-03
371 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018
3.23E-03
372 P_Mix/Diag. 0.40E+00 9.9 75.24745929 -648.0970985700
-3.23E-03
373 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
374 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700
-3.23E-03
375 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
376 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700
-3.23E-03
377 P_Mix/Diag. 0.40E+00 9.9 75.24745929 -648.0938675018
3.23E-03
378 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
379 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
380 P_Mix/Diag. 0.40E+00 9.9 75.24745929 -648.0970985700
-3.23E-03
381 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
382 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700
-3.23E-03
383 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018
3.23E-03
384 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700
-3.23E-03
385 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
386 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
387 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
388 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0970985700
-3.23E-03
389 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
390 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700
-3.23E-03
391 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
392 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700
-3.23E-03
393 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
394 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
395 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
396 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
397 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
398 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
399 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
400 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0970985700
-3.23E-03
401 P_Mix/Diag. 0.40E+00 9.2 75.24745929 -648.0938675018
3.23E-03
402 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
403 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018
3.23E-03
404 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700
-3.23E-03
405 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
406 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700
-3.23E-03
407 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
408 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
409 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0938675018
3.23E-03
410 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700
-3.23E-03
411 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018
3.23E-03
412 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700
-3.23E-03
413 P_Mix/Diag. 0.40E+00 9.9 75.24745929 -648.0938675018
3.23E-03
414 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700
-3.23E-03
415 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
416 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700
-3.23E-03
417 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
418 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700
-3.23E-03
419 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
420 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700
-3.23E-03
421 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0938675018
3.23E-03
422 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
423 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
424 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700
-3.23E-03
425 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
426 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700
-3.23E-03
427 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018
3.23E-03
428 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0970985700
-3.23E-03
429 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018
3.23E-03
430 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
431 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0938675018
3.23E-03
432 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700
-3.23E-03
433 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0938675018
3.23E-03
434 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0970985700
-3.23E-03
435 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
436 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0970985700
-3.23E-03
437 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
438 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
439 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018
3.23E-03
440 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700
-3.23E-03
441 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
442 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0970985700
-3.23E-03
443 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
444 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0970985700
-3.23E-03
445 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
446 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
447 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
448 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0970985700
-3.23E-03
449 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0938675018
3.23E-03
450 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
451 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0938675018
3.23E-03
452 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
453 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018
3.23E-03
454 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700
-3.23E-03
455 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
456 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700
-3.23E-03
457 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
458 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700
-3.23E-03
459 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
460 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700
-3.23E-03
461 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
462 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
463 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
464 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700
-3.23E-03
465 P_Mix/Diag. 0.40E+00 9.9 75.24745929 -648.0938675018
3.23E-03
466 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
467 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
468 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
469 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018
3.23E-03
470 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
471 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
472 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
473 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018
3.23E-03
474 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
475 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
476 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
477 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
478 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
479 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
480 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700
-3.23E-03
481 P_Mix/Diag. 0.40E+00 9.3 75.24745929 -648.0938675018
3.23E-03
482 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
483 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
484 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700
-3.23E-03
485 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
486 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0970985700
-3.23E-03
487 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0938675018
3.23E-03
488 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0970985700
-3.23E-03
489 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0938675018
3.23E-03
490 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0970985700
-3.23E-03
491 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
492 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
493 P_Mix/Diag. 0.40E+00 9.7 75.24745929 -648.0938675018
3.23E-03
494 P_Mix/Diag. 0.40E+00 9.6 75.24745929 -648.0970985700
-3.23E-03
495 P_Mix/Diag. 0.40E+00 9.2 75.24745929 -648.0938675018
3.23E-03
496 P_Mix/Diag. 0.40E+00 9.2 75.24745929 -648.0970985700
-3.23E-03
497 P_Mix/Diag. 0.40E+00 9.5 75.24745929 -648.0938675018
3.23E-03
498 P_Mix/Diag. 0.40E+00 9.4 75.24745929 -648.0970985700
-3.23E-03
499 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0938675018
3.23E-03
500 P_Mix/Diag. 0.40E+00 9.8 75.24745929 -648.0970985700
-3.23E-03
Leaving inner SCF loop after reaching 500 steps.
Electronic density on regular grids: -263.9997442688
0.0002557312
Core density on regular grids: 263.9999900827
-0.0000099173
Total charge density on r-space grids: 0.0002458140
Total charge density g-space grids: 0.0002458140
Overlap energy of the core charge distribution:
0.00013320977055
Self energy of the core charge distribution:
-1881.42178577856339
Core Hamiltonian energy:
625.11446178643541
Hartree energy:
748.77558502120633
Exchange-correlation energy:
-140.56549280887981
Total energy:
-648.09709857003077
*** WARNING in qs_scf.F:576 :: SCF run NOT converged ***
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:
801.728095633468229
-------- Informations at step = 0 ------------
Optimization Method = SD
Total Energy = 801.7280956335
Used time = 4868.139
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Number of electrons:
264
Number of occupied orbitals:
132
Number of molecular orbitals:
132
Number of orbital functions:
596
Number of independent orbital functions:
596
Extrapolation method: ASPC
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