[CP2K-user] convergence problem
Marcella Iannuzzi
marci... at gmail.com
Sat Mar 27 11:19:41 UTC 2021
Hi,
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
On Friday, March 26, 2021 at 9:47:21 PM UTC+1 alberto wrote:
> 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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