[CP2K-user] [CP2K:15017] Re: convergence problem
alberto santonocito
albesan... at gmail.com
Sat Mar 27 13:24:05 UTC 2021
Thank you very much.
I'll follow your advice.
Alberto
Il giorno sab 27 mar 2021 alle ore 12:19 Marcella Iannuzzi <
marci... at gmail.com> ha scritto:
>
> 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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