convergence problem
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alberto
Mar 26, 2021, 4:47:21 PM3/26/21
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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.
*******************************************************************************
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** ... 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
Marcella Iannuzzi
Mar 27, 2021, 7:19:41 AM3/27/21
to cp2k
I see some possible issues in your input.
The simulation cell is small, maybe you can try to double it at least along the B axis.
The LDA approximation is for sure not a good choice for what seems to be an oxide.
I suggest to use a GGA functional and to adapt the choice of the pseudo potential.
MOLOPT basis set are also a better choice.
EPS_DEFAULT is too inaccurate, use at least the default 10^-10 ore tighter.
EPS_SCF is also not very tight, but obviously this is not the problem right now.
For GEO_OPT I would anyway suggest at least 10^-6
The diagonalization should work, but probably with a smaller ALPHA parameter.
However, OT with a proper preconditioner should be more efficient in this case.
Best
Marcella
alberto santonocito
Mar 27, 2021, 9:24:22 AM3/27/21
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alberto
Apr 5, 2021, 5:09:14 PM4/5/21
to cp2k
Hi,
I modified the input by doubling the initial cell (C2/c Z=4) along the b axis and now I have a supercell that contains 8 molecules of pentacarbonyl iron.
I used the PBE functional instead of LDA and the MOLOPT basis set. I also set EPS_DEFAULT to 10^-10 and EPS_SCF to 10^-9, finally I set all the parameters in the GEO_OPT section to 10^-6.
However, despite these changes, the calculation still does not converge.
Did I mistake by chance in the input to double the cell?
(In &CELL I multiplied the value of side b by two and in &COORD I put all the xyz coordinates of the 88 atoms (8 molecules of Fe(CO)5 contained in the supercell)).
Or do I have to build an even bigger supercell?
I attach the input and report below a part of the output:
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** CONJUGATE GRADIENTS ***
*******************************************************************************
Number of electrons: 528
Number of occupied orbitals: 264
Number of molecular orbitals: 264
Number of orbital functions: 1248
Number of independent orbital functions: 1248
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Fe
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 16.00
Total number of electrons 26.00
Multiplicity not specified
S [ 2.00 2.00] 2.00 2.00
P [ 6.00] 6.00
D 6.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 14.8249 -106.795406193471
2 2.03661 -120.287466467107
3 2.46377 -122.352697916379
4 0.576092 -122.852545249184
5 0.329756E-01 -122.888353225416
6 0.623378E-03 -122.888489236999
7 0.564325E-04 -122.888489283114
8 0.164041E-04 -122.888489283468
9 0.106484E-06 -122.888489283501
Energy components [Hartree] Total Energy :: -122.888489283501
Band Energy :: -21.752000268978
Kinetic Energy :: 66.582412286099
Potential Energy :: -189.470901569599
Virial (-V/T) :: 2.845659913243
Core Energy :: -215.392822441651
XC Energy :: -12.609477201747
Coulomb Energy :: 105.113810359898
Total Pseudopotential Energy :: -282.035412197494
Local Pseudopotential Energy :: -259.215609175121
Nonlocal Pseudopotential Energy :: -22.819803022372
Confinement :: 0.601774697437
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -3.491927 -95.020158
2 0 2.000 -0.162226 -4.414387
1 1 6.000 -2.160435 -58.788434
1 2 6.000 -0.246847 -6.717056
Total Electron Density at R=0: 0.007824
Guess for atomic kind: C
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 4.00
Total number of electrons 6.00
Multiplicity not specified
S [ 2.00] 2.00
P 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.427148E-01 -5.227811253113
2 0.218489E-01 -5.228672519307
3 0.666851E-04 -5.228969180638
4 0.102221E-07 -5.228969183366
Energy components [Hartree] Total Energy :: -5.228969183366
Band Energy :: -1.112012594120
Kinetic Energy :: 3.667652954033
Potential Energy :: -8.896622137400
Virial (-V/T) :: 2.425699009394
Core Energy :: -8.354438099696
XC Energy :: -1.430507543452
Coulomb Energy :: 4.555976459783
Total Pseudopotential Energy :: -12.054077133824
Local Pseudopotential Energy :: -12.576063923110
Nonlocal Pseudopotential Energy :: 0.521986789286
Confinement :: 0.319860800937
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.418938 -11.399891
1 1 2.000 -0.137068 -3.729809
Total Electron Density at R=0: 0.015856
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity not specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.708315 -15.576645311500
2 0.608879 -15.587933561584
3 0.102828E-01 -15.656849565404
4 0.113889E-02 -15.656866888140
5 0.434197E-03 -15.656867072159
6 0.263771E-03 -15.656867091904
7 0.478536E-06 -15.656867103452
Energy components [Hartree] Total Energy :: -15.656867103452
Band Energy :: -3.000198112285
Kinetic Energy :: 11.759971203220
Potential Energy :: -27.416838306672
Virial (-V/T) :: 2.331369510426
Core Energy :: -26.140716385623
XC Energy :: -3.154051012914
Coulomb Energy :: 13.637900295084
Total Pseudopotential Energy :: -37.935781716540
Local Pseudopotential Energy :: -39.218907440693
Nonlocal Pseudopotential Energy :: 1.283125724153
Confinement :: 0.350941276976
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.864471 -23.523463
1 1 4.000 -0.317814 -8.648154
Total Electron Density at R=0: 0.000068
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
528 527.990 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 P_Mix/Diag. 0.40E+00 62.7 1.69092602 -1851.6808675581 -1.85E+03
2 P_Mix/Diag. 0.40E+00 104.9 0.91560856 -1853.5283348327 -1.85E+00
3 P_Mix/Diag. 0.40E+00 103.7 1.02289324 -1851.8136773239 1.71E+00
4 P_Mix/Diag. 0.40E+00 98.2 1.41348942 -1847.7932049729 4.02E+00
5 P_Mix/Diag. 0.40E+00 96.7 1.20443292 -1842.5746730660 5.22E+00
6 P_Mix/Diag. 0.40E+00 97.4 1.30049803 -1834.8292755631 7.75E+00
7 P_Mix/Diag. 0.40E+00 97.5 1.22092629 -1832.8966285502 1.93E+00
8 P_Mix/Diag. 0.40E+00 97.1 1.25626273 -1827.5323998647 5.36E+00
9 P_Mix/Diag. 0.40E+00 97.2 1.22716656 -1827.9738471293 -4.41E-01
10 P_Mix/Diag. 0.40E+00 97.2 1.24788747 -1824.0201462744 3.95E+00
11 P_Mix/Diag. 0.40E+00 99.4 1.22972041 -1824.6169634874 -5.97E-01
12 P_Mix/Diag. 0.40E+00 100.0 1.24229237 -1822.0246113641 2.59E+00
13 P_Mix/Diag. 0.40E+00 96.6 1.23413457 -1822.7804509206 -7.56E-01
14 P_Mix/Diag. 0.40E+00 102.0 1.24337481 -1818.2257573281 4.55E+00
15 P_Mix/Diag. 0.40E+00 102.2 1.33929099 -1819.0972529629 -8.71E-01
16 P_Mix/Diag. 0.40E+00 102.1 1.66323686 -1811.3814811141 7.72E+00
17 P_Mix/Diag. 0.40E+00 99.9 1.44700743 -1811.9508178679 -5.69E-01
18 P_Mix/Diag. 0.40E+00 101.1 5.36013228 -1801.9699460004 9.98E+00
19 P_Mix/Diag. 0.40E+00 100.2 14.77488581 -1750.5158775272 5.15E+01
20 P_Mix/Diag. 0.40E+00 101.6 10.91072116 -1436.1218181856 3.14E+02
21 P_Mix/Diag. 0.40E+00 102.9 13.21277811 -1394.9166145334 4.12E+01
22 P_Mix/Diag. 0.40E+00 98.2 12.00300339 -1325.1212541013 6.98E+01
23 P_Mix/Diag. 0.40E+00 98.1 8.68757983 -1302.6763819085 2.24E+01
24 P_Mix/Diag. 0.40E+00 95.9 16.63552589 -1285.1428858449 1.75E+01
25 P_Mix/Diag. 0.40E+00 96.9 18.20488057 -1212.6433885733 7.25E+01
26 P_Mix/Diag. 0.40E+00 96.9 12.35664328 -1111.8052793195 1.01E+02
27 P_Mix/Diag. 0.40E+00 98.2 33.06806566 -1337.1684278721 -2.25E+02
28 P_Mix/Diag. 0.40E+00 98.2 16.61930989 -1034.4727815068 3.03E+02
29 P_Mix/Diag. 0.40E+00 98.8 9.12791551 -1115.0880365726 -8.06E+01
30 P_Mix/Diag. 0.40E+00 96.6 14.52402953 -1461.6901199471 -3.47E+02
31 P_Mix/Diag. 0.40E+00 101.7 32.04778754 -1392.3294706673 6.94E+01
32 P_Mix/Diag. 0.40E+00 98.2 17.17382715 -964.7040633562 4.28E+02
33 P_Mix/Diag. 0.40E+00 97.5 31.91519006 -1235.3388640364 -2.71E+02
34 P_Mix/Diag. 0.40E+00 100.1 20.69924660 -985.1143873470 2.50E+02
35 P_Mix/Diag. 0.40E+00 100.9 25.79642224 -999.7363038951 -1.46E+01
36 P_Mix/Diag. 0.40E+00 101.8 38.33198147 -1051.5722739128 -5.18E+01
37 P_Mix/Diag. 0.40E+00 101.1 17.94601028 -943.5935470500 1.08E+02
38 P_Mix/Diag. 0.40E+00 103.1 80.31329474 -1163.5431903152 -2.20E+02
39 P_Mix/Diag. 0.40E+00 99.5 36.76614890 -835.2760980829 3.28E+02
40 P_Mix/Diag. 0.40E+00 97.8 19.81123303 -1073.8011620784 -2.39E+02
41 P_Mix/Diag. 0.40E+00 96.2 31.01187840 -1051.9119791259 2.19E+01
42 P_Mix/Diag. 0.40E+00 97.6 17.39183279 -846.9831106824 2.05E+02
43 P_Mix/Diag. 0.40E+00 96.8 24.03408634 -1129.2563041911 -2.82E+02
44 P_Mix/Diag. 0.40E+00 95.4 16.90530493 -910.1306525099 2.19E+02
45 P_Mix/Diag. 0.40E+00 95.7 59.27570620 -1131.4800219994 -2.21E+02
46 P_Mix/Diag. 0.40E+00 97.6 30.02882019 -860.8775491868 2.71E+02
47 P_Mix/Diag. 0.40E+00 97.3 17.01555337 -933.2187974271 -7.23E+01
48 P_Mix/Diag. 0.40E+00 99.0 35.26329159 -1211.9912170956 -2.79E+02
49 P_Mix/Diag. 0.40E+00 98.8 18.66880664 -804.5908610578 4.07E+02
50 P_Mix/Diag. 0.40E+00 99.8 23.05648944 -1165.6938452478 -3.61E+02
51 P_Mix/Diag. 0.40E+00 100.1 18.28000308 -859.9367249030 3.06E+02
52 P_Mix/Diag. 0.40E+00 99.6 23.66008469 -1041.3457288030 -1.81E+02
53 P_Mix/Diag. 0.40E+00 100.4 22.11861643 -971.4475072560 6.99E+01
54 P_Mix/Diag. 0.40E+00 102.0 16.40678499 -918.7612939608 5.27E+01
55 P_Mix/Diag. 0.40E+00 99.7 58.34775622 -1228.9231857448 -3.10E+02
56 P_Mix/Diag. 0.40E+00 100.6 27.96182255 -810.5552115589 4.18E+02
57 P_Mix/Diag. 0.40E+00 102.5 21.76037575 -1158.2789845268 -3.48E+02
58 P_Mix/Diag. 0.40E+00 101.2 22.94670510 -859.8094035901 2.98E+02
59 P_Mix/Diag. 0.40E+00 100.5 25.28596991 -967.9594635827 -1.08E+02
60 P_Mix/Diag. 0.40E+00 98.1 25.05988117 -971.9374423966 -3.98E+00
61 P_Mix/Diag. 0.40E+00 98.0 13.44070904 -912.0768553982 5.99E+01
62 P_Mix/Diag. 0.40E+00 97.4 46.75959133 -1225.0185705532 -3.13E+02
63 P_Mix/Diag. 0.40E+00 96.3 23.14237412 -799.0353482555 4.26E+02
64 P_Mix/Diag. 0.40E+00 97.0 20.62323300 -1180.7020991927 -3.82E+02
65 P_Mix/Diag. 0.40E+00 97.1 23.55555111 -884.8111282719 2.96E+02
66 P_Mix/Diag. 0.40E+00 102.4 24.20461551 -943.2449315052 -5.84E+01
67 P_Mix/Diag. 0.40E+00 97.9 23.40294593 -976.0677604109 -3.28E+01
68 P_Mix/Diag. 0.40E+00 99.3 11.06519571 -902.6105618312 7.35E+01
69 P_Mix/Diag. 0.40E+00 100.3 57.53271386 -1292.1019352485 -3.89E+02
70 P_Mix/Diag. 0.40E+00 99.2 27.39194427 -859.3231449036 4.33E+02
71 P_Mix/Diag. 0.40E+00 100.5 30.70054471 -1172.1215599654 -3.13E+02
72 P_Mix/Diag. 0.40E+00 101.9 27.19461440 -954.6060695234 2.18E+02
73 P_Mix/Diag. 0.40E+00 104.0 24.02562309 -925.2962626414 2.93E+01
74 P_Mix/Diag. 0.40E+00 102.4 56.53403632 -1027.3554004412 -1.02E+02
75 P_Mix/Diag. 0.40E+00 100.5 24.80098770 -922.4786081760 1.05E+02
76 P_Mix/Diag. 0.40E+00 98.1 64.14930634 -1183.5887565546 -2.61E+02
77 P_Mix/Diag. 0.40E+00 96.5 31.67544217 -862.6067421481 3.21E+02
78 P_Mix/Diag. 0.40E+00 98.0 20.26283157 -1142.7381930936 -2.80E+02
79 P_Mix/Diag. 0.40E+00 95.3 31.01402812 -947.6284938342 1.95E+02
80 P_Mix/Diag. 0.40E+00 95.9 23.77409716 -908.9230914378 3.87E+01
81 P_Mix/Diag. 0.40E+00 97.7 23.84615164 -1064.0101803204 -1.55E+02
82 P_Mix/Diag. 0.40E+00 99.5 11.25709918 -919.7549446962 1.44E+02
83 P_Mix/Diag. 0.40E+00 96.1 45.26275480 -1246.9030665712 -3.27E+02
84 P_Mix/Diag. 0.40E+00 97.1 24.45558940 -816.3139885235 4.31E+02
85 P_Mix/Diag. 0.40E+00 98.6 19.36050278 -1085.2679225233 -2.69E+02
86 P_Mix/Diag. 0.40E+00 97.1 38.62693630 -1049.2946714099 3.60E+01
87 P_Mix/Diag. 0.40E+00 100.2 21.51755196 -840.5690565649 2.09E+02
88 P_Mix/Diag. 0.40E+00 101.2 21.99078821 -1066.2780932869 -2.26E+02
89 P_Mix/Diag. 0.40E+00 102.0 10.74427656 -892.3558279894 1.74E+02
90 P_Mix/Diag. 0.40E+00 101.4 51.37315652 -1231.5382917367 -3.39E+02
91 P_Mix/Diag. 0.40E+00 101.8 26.72278034 -825.0355016352 4.07E+02
92 P_Mix/Diag. 0.40E+00 102.5 17.33755788 -1094.6337011870 -2.70E+02
93 P_Mix/Diag. 0.40E+00 101.3 42.09998983 -1084.7522524272 9.88E+00
94 P_Mix/Diag. 0.40E+00 99.4 20.44362626 -856.8792234441 2.28E+02
95 P_Mix/Diag. 0.40E+00 96.7 22.38018358 -1096.1064504797 -2.39E+02
96 P_Mix/Diag. 0.40E+00 95.4 10.89486027 -868.0550739178 2.28E+02
97 P_Mix/Diag. 0.40E+00 97.1 53.29467002 -1197.7300238728 -3.30E+02
98 P_Mix/Diag. 0.40E+00 96.8 27.80027985 -795.0907375629 4.03E+02
99 P_Mix/Diag. 0.40E+00 102.8 14.35694411 -1096.3682527208 -3.01E+02
100 P_Mix/Diag. 0.40E+00 100.6 35.80110189 -1135.3741412955 -3.90E+01
101 P_Mix/Diag. 0.40E+00 100.4 19.81139096 -875.5256510285 2.60E+02
102 P_Mix/Diag. 0.40E+00 102.9 22.75624724 -1116.3541827784 -2.41E+02
103 P_Mix/Diag. 0.40E+00 97.8 11.11886225 -894.5904055750 2.22E+02
104 P_Mix/Diag. 0.40E+00 100.0 51.80956888 -1188.7262862865 -2.94E+02
105 P_Mix/Diag. 0.40E+00 99.5 26.08561112 -816.4883844255 3.72E+02
106 P_Mix/Diag. 0.40E+00 97.3 14.20610318 -1081.8377752873 -2.65E+02
107 P_Mix/Diag. 0.40E+00 98.5 33.66786187 -1159.0609364273 -7.72E+01
108 P_Mix/Diag. 0.40E+00 98.4 18.33644970 -871.7220495279 2.87E+02
109 P_Mix/Diag. 0.40E+00 98.5 23.00560669 -1118.3105782284 -2.47E+02
110 P_Mix/Diag. 0.40E+00 97.1 11.20743010 -872.5451841925 2.46E+02
111 P_Mix/Diag. 0.40E+00 96.7 65.62905561 -1238.9527674375 -3.66E+02
112 P_Mix/Diag. 0.40E+00 95.7 32.82823036 -826.6879860593 4.12E+02
113 P_Mix/Diag. 0.40E+00 97.3 19.38725959 -1069.1230989736 -2.42E+02
114 P_Mix/Diag. 0.40E+00 96.8 44.05441053 -1064.0691519896 5.05E+00
115 P_Mix/Diag. 0.40E+00 97.1 21.80973421 -823.0198435086 2.41E+02
116 P_Mix/Diag. 0.40E+00 98.1 24.43896596 -1077.3956558775 -2.54E+02
117 P_Mix/Diag. 0.40E+00 99.0 12.34308471 -867.4388990297 2.10E+02
118 P_Mix/Diag. 0.40E+00 98.7 87.75237500 -1218.4938729448 -3.51E+02
119 P_Mix/Diag. 0.40E+00 98.4 42.45927820 -882.0255822316 3.36E+02
120 P_Mix/Diag. 0.40E+00 99.0 22.48035977 -1034.2700212223 -1.52E+02
121 P_Mix/Diag. 0.40E+00 99.4 31.62997437 -1086.0436209964 -5.18E+01
122 P_Mix/Diag. 0.40E+00 95.8 17.74546462 -839.4765661623 2.47E+02
123 P_Mix/Diag. 0.40E+00 97.6 37.47067790 -1107.0880120993 -2.68E+02
124 P_Mix/Diag. 0.40E+00 98.1 18.14715773 -898.5309040155 2.09E+02
125 P_Mix/Diag. 0.40E+00 98.1 37.95382684 -1076.9081598424 -1.78E+02
126 P_Mix/Diag. 0.40E+00 95.6 21.35246371 -949.1274613873 1.28E+02
127 P_Mix/Diag. 0.40E+00 97.2 16.45524120 -959.4569479527 -1.03E+01
128 P_Mix/Diag. 0.40E+00 98.0 33.52162195 -1207.1859894609 -2.48E+02
129 P_Mix/Diag. 0.40E+00 98.1 18.03581293 -820.8095617582 3.86E+02
130 P_Mix/Diag. 0.40E+00 96.5 24.32217110 -1169.5026175257 -3.49E+02
131 P_Mix/Diag. 0.40E+00 97.1 18.41300418 -864.2056309297 3.05E+02
132 P_Mix/Diag. 0.40E+00 98.3 24.88125411 -1017.9233010706 -1.54E+02
133 P_Mix/Diag. 0.40E+00 98.0 21.63608416 -983.4173091982 3.45E+01
134 P_Mix/Diag. 0.40E+00 96.3 14.46172571 -919.4776228422 6.39E+01
135 P_Mix/Diag. 0.40E+00 96.3 55.53616574 -1230.4687549313 -3.11E+02
136 P_Mix/Diag. 0.40E+00 97.5 26.72883699 -823.9104763529 4.07E+02
137 P_Mix/Diag. 0.40E+00 98.1 21.99264748 -1166.1687536714 -3.42E+02
138 P_Mix/Diag. 0.40E+00 95.3 21.90205040 -894.1451754196 2.72E+02
139 P_Mix/Diag. 0.40E+00 96.0 24.64821764 -941.0486213079 -4.69E+01
140 P_Mix/Diag. 0.40E+00 96.6 23.59007469 -1009.4650250052 -6.84E+01
141 P_Mix/Diag. 0.40E+00 95.5 11.19653600 -910.3270098712 9.91E+01
142 P_Mix/Diag. 0.40E+00 99.4 35.12338189 -1243.7468433805 -3.33E+02
143 P_Mix/Diag. 0.40E+00 97.0 19.22011435 -785.0286929800 4.59E+02
144 P_Mix/Diag. 0.40E+00 96.3 22.88174741 -1156.3171428551 -3.71E+02
145 P_Mix/Diag. 0.40E+00 96.7 28.52534682 -881.8826315770 2.74E+02
146 P_Mix/Diag. 0.40E+00 97.0 24.83395145 -895.2961402888 -1.34E+01
147 P_Mix/Diag. 0.40E+00 95.7 23.30075503 -1019.2035119347 -1.24E+02
148 P_Mix/Diag. 0.40E+00 97.7 11.05468470 -910.4546396591 1.09E+02
149 P_Mix/Diag. 0.40E+00 95.8 42.72608972 -1253.4781387895 -3.43E+02
150 P_Mix/Diag. 0.40E+00 96.3 23.08051794 -791.7513269410 4.62E+02
151 P_Mix/Diag. 0.40E+00 96.0 20.39854372 -1159.8896868165 -3.68E+02
152 P_Mix/Diag. 0.40E+00 96.5 26.49778812 -928.4568627257 2.31E+02
153 P_Mix/Diag. 0.40E+00 97.4 21.61417357 -887.6815489935 4.08E+01
154 P_Mix/Diag. 0.40E+00 97.7 23.28419341 -1034.7510821646 -1.47E+02
155 P_Mix/Diag. 0.40E+00 96.8 11.10357402 -899.4608692489 1.35E+02
156 P_Mix/Diag. 0.40E+00 96.7 51.85070315 -1231.9506855794 -3.32E+02
157 P_Mix/Diag. 0.40E+00 96.7 26.44245406 -794.7318377126 4.37E+02
158 P_Mix/Diag. 0.40E+00 95.9 18.95863693 -1153.9898143475 -3.59E+02
159 P_Mix/Diag. 0.40E+00 98.2 32.18559018 -992.7458612110 1.61E+02
160 P_Mix/Diag. 0.40E+00 100.0 21.65239287 -876.6226186752 1.16E+02
161 P_Mix/Diag. 0.40E+00 95.5 22.98451693 -1060.1059192849 -1.83E+02
162 P_Mix/Diag. 0.40E+00 98.6 11.05631984 -906.7147780665 1.53E+02
163 P_Mix/Diag. 0.40E+00 98.0 48.33439880 -1243.3470399355 -3.37E+02
164 P_Mix/Diag. 0.40E+00 100.1 25.56369641 -803.4049706786 4.40E+02
165 P_Mix/Diag. 0.40E+00 98.8 17.61519964 -1132.2676782900 -3.29E+02
166 P_Mix/Diag. 0.40E+00 100.8 39.39491035 -1051.0428153931 8.12E+01
167 P_Mix/Diag. 0.40E+00 96.9 21.92704671 -870.7920195518 1.80E+02
168 P_Mix/Diag. 0.40E+00 99.4 23.32414374 -1069.7753085390 -1.99E+02
169 P_Mix/Diag. 0.40E+00 96.9 11.24971181 -908.1992907564 1.62E+02
170 P_Mix/Diag. 0.40E+00 98.1 51.78341035 -1236.7988323693 -3.29E+02
171 P_Mix/Diag. 0.40E+00 97.9 27.03970382 -811.5864348553 4.25E+02
172 P_Mix/Diag. 0.40E+00 97.0 17.89861734 -1086.4687449891 -2.75E+02
173 P_Mix/Diag. 0.40E+00 97.3 37.70174179 -1061.8461784396 2.46E+01
174 P_Mix/Diag. 0.40E+00 96.7 20.55630156 -847.6131641385 2.14E+02
175 P_Mix/Diag. 0.40E+00 96.8 22.09380119 -1084.0439963398 -2.36E+02
176 P_Mix/Diag. 0.40E+00 95.8 10.81042483 -860.5045599545 2.24E+02
177 P_Mix/Diag. 0.40E+00 98.8 52.88756469 -1195.0593479107 -3.35E+02
178 P_Mix/Diag. 0.40E+00 97.4 27.64745391 -799.4990141057 3.96E+02
179 P_Mix/Diag. 0.40E+00 97.5 17.31963976 -1106.4093184512 -3.07E+02
180 P_Mix/Diag. 0.40E+00 99.3 37.72008781 -1083.9979032916 2.24E+01
181 P_Mix/Diag. 0.40E+00 97.8 19.48954723 -878.9588267277 2.05E+02
182 P_Mix/Diag. 0.40E+00 97.8 22.77592349 -1096.6259150752 -2.18E+02
183 P_Mix/Diag. 0.40E+00 98.4 11.09666704 -889.0690481572 2.08E+02
184 P_Mix/Diag. 0.40E+00 100.2 49.28010195 -1185.1296448309 -2.96E+02
185 P_Mix/Diag. 0.40E+00 99.5 26.07064171 -807.0850496218 3.78E+02
186 P_Mix/Diag. 0.40E+00 100.2 16.92229569 -1106.9693792364 -3.00E+02
187 P_Mix/Diag. 0.40E+00 98.7 39.92314751 -1071.4952514972 3.55E+01
188 P_Mix/Diag. 0.40E+00 97.2 20.38155575 -878.4704928595 1.93E+02
189 P_Mix/Diag. 0.40E+00 96.5 22.91798216 -1083.3149090979 -2.05E+02
190 P_Mix/Diag. 0.40E+00 96.5 11.09445855 -916.2470022630 1.67E+02
191 P_Mix/Diag. 0.40E+00 96.3 52.40347024 -1239.1045876382 -3.23E+02
192 P_Mix/Diag. 0.40E+00 95.8 27.81493643 -818.7601021872 4.20E+02
193 P_Mix/Diag. 0.40E+00 97.1 17.07280948 -1096.8032139955 -2.78E+02
194 P_Mix/Diag. 0.40E+00 96.0 40.81129504 -1082.0573735074 1.47E+01
195 P_Mix/Diag. 0.40E+00 95.8 20.34092813 -857.7832270641 2.24E+02
196 P_Mix/Diag. 0.40E+00 96.9 22.32731258 -1095.3944780182 -2.38E+02
197 P_Mix/Diag. 0.40E+00 97.3 10.90936723 -867.8418310606 2.28E+02
198 P_Mix/Diag. 0.40E+00 97.8 52.73079495 -1197.6914219998 -3.30E+02
199 P_Mix/Diag. 0.40E+00 99.4 27.49056462 -795.7733320720 4.02E+02
200 P_Mix/Diag. 0.40E+00 100.5 14.74518526 -1096.3153384410 -3.01E+02
201 P_Mix/Diag. 0.40E+00 101.0 38.80524677 -1127.3284544486 -3.10E+01
202 P_Mix/Diag. 0.40E+00 102.1 19.95344422 -879.8809078868 2.47E+02
203 P_Mix/Diag. 0.40E+00 103.8 22.76182497 -1116.3238782556 -2.36E+02
204 P_Mix/Diag. 0.40E+00 101.2 11.11757729 -893.1723120553 2.23E+02
205 P_Mix/Diag. 0.40E+00 100.8 52.77243506 -1188.3421359044 -2.95E+02
206 P_Mix/Diag. 0.40E+00 100.7 26.08211235 -816.6670557902 3.72E+02
207 P_Mix/Diag. 0.40E+00 99.2 14.25935556 -1081.1342523156 -2.64E+02
208 P_Mix/Diag. 0.40E+00 99.1 33.51671576 -1158.7480585940 -7.76E+01
209 P_Mix/Diag. 0.40E+00 98.7 18.31922308 -871.9899526035 2.87E+02
210 P_Mix/Diag. 0.40E+00 98.3 22.98128847 -1118.2179284490 -2.46E+02
211 P_Mix/Diag. 0.40E+00 99.7 11.20498379 -873.0843896459 2.45E+02
212 P_Mix/Diag. 0.40E+00 95.1 64.76941918 -1234.9852140197 -3.62E+02
213 P_Mix/Diag. 0.40E+00 100.0 32.45023417 -822.5316092032 4.12E+02
214 P_Mix/Diag. 0.40E+00 99.4 19.11349914 -1075.9518671995 -2.53E+02
215 P_Mix/Diag. 0.40E+00 97.9 43.83614505 -1075.9052811544 4.66E-02
216 P_Mix/Diag. 0.40E+00 98.8 21.73594696 -831.1490343055 2.45E+02
217 P_Mix/Diag. 0.40E+00 97.1 23.14663205 -1087.9675843673 -2.57E+02
218 P_Mix/Diag. 0.40E+00 98.9 11.73901359 -874.7903004860 2.13E+02
219 P_Mix/Diag. 0.40E+00 97.9 78.24342687 -1192.5158957229 -3.18E+02
220 P_Mix/Diag. 0.40E+00 99.7 38.71624789 -817.9093767680 3.75E+02
221 P_Mix/Diag. 0.40E+00 98.3 21.15140928 -1018.9025214041 -2.01E+02
222 P_Mix/Diag. 0.40E+00 98.1 38.34288084 -1149.2244612837 -1.30E+02
223 P_Mix/Diag. 0.40E+00 97.6 20.28993271 -825.1728532594 3.24E+02
224 P_Mix/Diag. 0.40E+00 97.4 23.70649458 -1123.4235028708 -2.98E+02
225 P_Mix/Diag. 0.40E+00 97.7 11.81476765 -859.5988312202 2.64E+02
226 P_Mix/Diag. 0.40E+00 98.0 31.42550563 -1221.2317964554 -3.62E+02
227 P_Mix/Diag. 0.40E+00 97.2 19.49819969 -933.8789257217 2.87E+02
228 P_Mix/Diag. 0.40E+00 98.1 17.87283388 -1012.0518290875 -7.82E+01
229 P_Mix/Diag. 0.40E+00 98.0 56.72650081 -1154.1250708120 -1.42E+02
230 P_Mix/Diag. 0.40E+00 100.0 27.36226064 -807.0742560965 3.47E+02
231 P_Mix/Diag. 0.40E+00 100.6 22.11925333 -1142.6196427376 -3.36E+02
232 P_Mix/Diag. 0.40E+00 102.9 13.10044550 -850.7979577263 2.92E+02
233 P_Mix/Diag. 0.40E+00 102.5 60.30493694 -1132.9797284904 -2.82E+02
234 P_Mix/Diag. 0.40E+00 102.9 31.15409644 -834.6236263149 2.98E+02
235 P_Mix/Diag. 0.40E+00 103.6 15.51660776 -959.9625401973 -1.25E+02
236 P_Mix/Diag. 0.40E+00 99.2 38.99433728 -1220.7633762007 -2.61E+02
237 P_Mix/Diag. 0.40E+00 97.7 20.16385947 -830.2019189221 3.91E+02
238 P_Mix/Diag. 0.40E+00 98.6 22.77711329 -1177.7307552645 -3.48E+02
239 P_Mix/Diag. 0.40E+00 96.7 15.97802379 -881.7114314148 2.96E+02
240 P_Mix/Diag. 0.40E+00 97.0 25.33006438 -1056.4447125183 -1.75E+02
241 P_Mix/Diag. 0.40E+00 98.3 42.10315845 -927.2894306230 1.29E+02
242 P_Mix/Diag. 0.40E+00 98.0 18.28678357 -931.5072979346 -4.22E+00
243 P_Mix/Diag. 0.40E+00 97.2 46.60186459 -1219.8051910978 -2.88E+02
244 P_Mix/Diag. 0.40E+00 96.7 23.56963381 -815.0397919155 4.05E+02
245 P_Mix/Diag. 0.40E+00 97.5 22.20346113 -1172.7696305137 -3.58E+02
246 P_Mix/Diag. 0.40E+00 97.6 19.82352223 -878.3989108752 2.94E+02
247 P_Mix/Diag. 0.40E+00 97.6 45.08615493 -1048.4788751056 -1.70E+02
248 P_Mix/Diag. 0.40E+00 96.7 30.44647676 -993.0197281219 5.55E+01
249 P_Mix/Diag. 0.40E+00 97.3 17.79172438 -917.2567849516 7.58E+01
250 P_Mix/Diag. 0.40E+00 96.1 48.75376149 -1200.3528428921 -2.83E+02
251 P_Mix/Diag. 0.40E+00 96.3 23.69503201 -793.7497071293 4.07E+02
252 P_Mix/Diag. 0.40E+00 97.4 21.95553378 -1145.6032813331 -3.52E+02
253 P_Mix/Diag. 0.40E+00 96.2 38.03323687 -896.7793321383 2.49E+02
254 P_Mix/Diag. 0.40E+00 95.9 25.25104518 -955.9091167439 -5.91E+01
255 P_Mix/Diag. 0.40E+00 97.1 23.63381200 -996.6516142650 -4.07E+01
256 P_Mix/Diag. 0.40E+00 97.6 13.83859878 -911.0735420978 8.56E+01
257 P_Mix/Diag. 0.40E+00 96.7 68.67574089 -1233.8573555137 -3.23E+02
258 P_Mix/Diag. 0.40E+00 97.3 31.74069431 -812.6888717700 4.21E+02
259 P_Mix/Diag. 0.40E+00 95.9 21.06207656 -1136.9012668149 -3.24E+02
260 P_Mix/Diag. 0.40E+00 98.7 29.95853333 -933.7068307891 2.03E+02
261 P_Mix/Diag. 0.40E+00 97.4 24.12628025 -873.4409303622 6.03E+01
262 P_Mix/Diag. 0.40E+00 98.0 23.36458436 -1034.0621101862 -1.61E+02
263 P_Mix/Diag. 0.40E+00 97.3 12.20733174 -900.5467424928 1.34E+02
264 P_Mix/Diag. 0.40E+00 97.2 46.97197035 -1230.3069518724 -3.30E+02
265 P_Mix/Diag. 0.40E+00 99.2 24.31911296 -801.1766241399 4.29E+02
266 P_Mix/Diag. 0.40E+00 98.8 19.37157269 -1127.6037909096 -3.26E+02
267 P_Mix/Diag. 0.40E+00 99.2 38.90634632 -976.1453804543 1.51E+02
268 P_Mix/Diag. 0.40E+00 98.7 22.02783441 -875.9114616287 1.00E+02
269 P_Mix/Diag. 0.40E+00 100.0 23.25967956 -1045.5061031449 -1.70E+02
270 P_Mix/Diag. 0.40E+00 98.9 11.20239364 -903.0492143564 1.42E+02
271 P_Mix/Diag. 0.40E+00 100.9 55.28912234 -1251.8164990852 -3.49E+02
272 P_Mix/Diag. 0.40E+00 100.5 28.25262859 -797.9065458854 4.54E+02
273 P_Mix/Diag. 0.40E+00 103.7 17.81092337 -1129.6855558578 -3.32E+02
274 P_Mix/Diag. 0.40E+00 104.0 37.49112643 -1041.2092735401 8.85E+01
275 P_Mix/Diag. 0.40E+00 101.8 21.82778389 -871.8048612001 1.69E+02
276 P_Mix/Diag. 0.40E+00 103.5 23.07273707 -1069.6977429739 -1.98E+02
277 P_Mix/Diag. 0.40E+00 99.6 11.15719347 -892.6777804895 1.77E+02
278 P_Mix/Diag. 0.40E+00 97.0 55.40276856 -1199.2438090379 -3.07E+02
279 P_Mix/Diag. 0.40E+00 99.8 28.66796423 -801.0559779926 3.98E+02
280 P_Mix/Diag. 0.40E+00 99.3 17.62940096 -1126.5427122480 -3.25E+02
281 P_Mix/Diag. 0.40E+00 100.3 41.87172750 -1065.3229743732 6.12E+01
282 P_Mix/Diag. 0.40E+00 100.1 21.35136376 -871.9246647736 1.93E+02
283 P_Mix/Diag. 0.40E+00 96.2 23.36924083 -1074.9897309855 -2.03E+02
284 P_Mix/Diag. 0.40E+00 100.0 11.24984392 -906.8454308390 1.68E+02
285 P_Mix/Diag. 0.40E+00 98.2 56.07469411 -1247.8500119442 -3.41E+02
286 P_Mix/Diag. 0.40E+00 96.1 29.44999514 -816.4175279935 4.31E+02
287 P_Mix/Diag. 0.40E+00 98.8 17.75235653 -1087.9247857738 -2.72E+02
288 P_Mix/Diag. 0.40E+00 100.1 35.47297532 -1047.5502720444 4.04E+01
289 P_Mix/Diag. 0.40E+00 98.4 20.85623425 -842.2586588867 2.05E+02
290 P_Mix/Diag. 0.40E+00 95.5 22.67408867 -1073.0843407892 -2.31E+02
291 P_Mix/Diag. 0.40E+00 101.9 10.94722146 -860.3065908793 2.13E+02
292 P_Mix/Diag. 0.40E+00 104.4 54.21481607 -1193.6159069033 -3.33E+02
293 P_Mix/Diag. 0.40E+00 99.7 27.38232795 -792.2533438689 4.01E+02
294 P_Mix/Diag. 0.40E+00 103.1 16.99902606 -1114.6982782222 -3.22E+02
295 P_Mix/Diag. 0.40E+00 100.2 41.24936495 -1065.7493384422 4.89E+01
296 P_Mix/Diag. 0.40E+00 97.3 20.66030037 -876.2511279178 1.89E+02
297 P_Mix/Diag. 0.40E+00 102.7 22.76848352 -1079.0180419796 -2.03E+02
298 P_Mix/Diag. 0.40E+00 99.6 11.17073523 -894.7854932575 1.84E+02
299 P_Mix/Diag. 0.40E+00 102.2 52.05827833 -1215.6511319679 -3.21E+02
300 P_Mix/Diag. 0.40E+00 98.3 27.88498962 -801.1240827513 4.15E+02
Leaving inner SCF loop after reaching 300 steps.
Electronic density on regular grids: -527.9999997528 0.0000002472
Core density on regular grids: 527.9999999790 -0.0000000210
Total charge density on r-space grids: 0.0000002262
Total charge density g-space grids: 0.0000002262
Overlap energy of the core charge distribution: 0.00014062616239
Self energy of the core charge distribution: -3799.25452676640361
Core Hamiltonian energy: 1439.87930656668232
Hartree energy: 1853.46940742339507
Exchange-correlation energy: -295.21841060112149
Total energy: -801.12408275128553
*** WARNING in qs_scf.F:576 :: SCF run NOT converged ***
Thanks
Alberto
Thomas Kühne
Apr 5, 2021, 5:50:10 PM4/5/21
to 'Dorothea Golze' via cp2k
Dear Alberto,
please also consider the other comments made by Marcella:
"The diagonalization should work, but probably with a smaller ALPHA parameter.
However, OT with a proper preconditioner should be more efficient in this case.“
With ALPHA equal to 0.4 you have no chance to ever converge your SCF.
Please look out for previous mailing list entries and read the HOWTOs at
cp2k.org regarding mixing when using diagonalization, or the OT minimizer.
Best,
Thomas
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<FeCO5.Geo_Opt_cutoff400_PBE.inp>
==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
alberto
Apr 5, 2021, 7:04:31 PM4/5/21
to cp2k
Thanks!
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