[CP2K-user] convergence problem

alberto albesan... at gmail.com
Fri Mar 26 20:47:21 UTC 2021


Dear cp2k's users,
It's my first geometry optimization calculation with CP2K and I'm having 
convergence issues. 
In fact, at the end of each scf iteration the message:  *** WARNING in 
qs_scf.F: 576 :: SCF run NOT converged *** appears.
 I believe there are problems with my input. Could someone give me some 
suggestions? 
I wanted to attach the output but the system wouldn't let me. So I reported 
a part of it where I show the problem. I apologize.
OUTPUT:
DBCSR| CPU Multiplication driver                                          
 BLAS
 DBCSR| Multrec recursion limit                                            
  512
 DBCSR| Multiplication stack size                                          
 1000
 DBCSR| Maximum elements for images                                    
UNLIMITED
 DBCSR| Multiplicative factor virtual images                                
   1
 DBCSR| Use multiplication densification                                    
   T
 DBCSR| Multiplication size stacks                                          
   3
 DBCSR| Use memory pool for CPU allocation                                  
   F
 DBCSR| OMP: Current number of threads                                      
   8
 DBCSR| OMP: Max number of threads                                          
   8
 DBCSR| Split modifier for TAS multiplication algorithm                  
1.0E+00


  **** **** ******  **  PROGRAM STARTED AT               2021-03-24 
15:07:07.679
 ***** ** ***  *** **   PROGRAM STARTED ON                                  
 cg8
 **    ****   ******    PROGRAM STARTED BY                                  
  qe
 ***** **    ** ** **   PROGRAM PROCESS ID                                
 31714
  **** **  *******  **  PROGRAM STARTED IN 
/home/qe/qe-6.4.1/PHonon/examples/Fe5
                                           CO/CP2K

 CP2K| version string:                                          CP2K 
version 8.1
 CP2K| source code revision number:                                  
git:0b61f2f
 CP2K| cp2kflags: omp libint fftw3 libxc spglib check_diag libvori libbqb  
     
 CP2K| is freely available from                            
https://www.cp2k.org/
 CP2K| Program compiled at                          Sun Jan  3 17:23:55 CET 
2021
 CP2K| Program compiled on                                  
 merlin-l-001.psi.ch
 CP2K| Program compiled for                        
Linux-x86-64-gfortran-generic
 CP2K| Data directory path                  
 /scratch/krack/github/cp2k-8.1/data
 CP2K| Input file name                    
 FeCO5.Geo_Opt_cutoff400_LDA_lasco.inp

 GLOBAL| Force Environment number                                          
    1
 GLOBAL| Basis set file name                                          
 BASIS_SET
 GLOBAL| Potential file name                                      
GTH_POTENTIALS
 GLOBAL| MM Potential file name                                    
 MM_POTENTIAL
 GLOBAL| Coordinate file name                                      
__STD_INPUT__
 GLOBAL| Method name                                                        
CP2K
 GLOBAL| Project name                          
FeCO5.Geo_Opt_cutoff400_LDA_lasco
 GLOBAL| Preferred FFT library                                            
 FFTW3
 GLOBAL| Preferred diagonalization lib.                                    
   SL
 GLOBAL| Run type                                                        
GEO_OPT
 GLOBAL| All-to-all communication in single precision                      
    F
 GLOBAL| FFTs using library dependent lengths                              
    F
 GLOBAL| Global print level                                                
  LOW
 GLOBAL| MPI I/O enabled                                                    
   T
 GLOBAL| Total number of message passing processes                          
   1
 GLOBAL| Number of threads for this process                                
    8
 GLOBAL| This output is from process                                        
   0
 GLOBAL| CPU model name                 Intel(R) Core(TM) i7-7700K CPU @ 
4.20GHz

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max      
 average
 MEMORY| MemTotal             16229524      16229524      16229524      
16229524
 MEMORY| MemFree               9307200       9307200       9307200      
 9307200
 MEMORY| Buffers                    20            20            20          
  20
 MEMORY| Cached                1871648       1871648       1871648      
 1871648
 MEMORY| Slab                   251228        251228        251228        
251228
 MEMORY| SReclaimable           176648        176648        176648        
176648
 MEMORY| MemLikelyFree        11355516      11355516      11355516      
11355516


 GENERATE|  Preliminary Number of Bonds generated:                          
   0
 GENERATE|  Achieved consistency in connectivity generation.

 *******************************************************************************
 *******************************************************************************
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  **
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 ##   **
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  **
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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


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