[CP2K-user] convergence problem

Marcella Iannuzzi marci... at gmail.com
Sat Mar 27 11:19:41 UTC 2021


Hi, 

I see some possible issues in your input. 
The simulation cell is small, maybe you can try to double it at least along 
the B axis.
The LDA approximation is for sure not a good choice for what seems to be an 
oxide.
I suggest to use a GGA functional and to adapt the choice of the pseudo 
potential. 
MOLOPT basis set are also a better choice.
EPS_DEFAULT is too inaccurate, use at least the default 10^-10 ore tighter.
EPS_SCF is also not very tight, but obviously this is not the problem right 
now. 
For GEO_OPT I would anyway suggest at least 10^-6
The diagonalization should work, but probably with a smaller ALPHA 
parameter.
However,  OT with a proper preconditioner should be more efficient in this 
case.

Best 
Marcella
 

On Friday, March 26, 2021 at 9:47:21 PM UTC+1 alberto wrote:

> Dear cp2k's users,
> It's my first geometry optimization calculation with CP2K and I'm having 
> convergence issues. 
> In fact, at the end of each scf iteration the message:  *** WARNING in 
> qs_scf.F: 576 :: SCF run NOT converged *** appears.
>  I believe there are problems with my input. Could someone give me some 
> suggestions? 
> I wanted to attach the output but the system wouldn't let me. So I 
> reported a part of it where I show the problem. I apologize.
> OUTPUT:
> DBCSR| CPU Multiplication driver                                          
>  BLAS
>  DBCSR| Multrec recursion limit                                            
>   512
>  DBCSR| Multiplication stack size                                          
>  1000
>  DBCSR| Maximum elements for images                                    
> UNLIMITED
>  DBCSR| Multiplicative factor virtual images                              
>      1
>  DBCSR| Use multiplication densification                                  
>      T
>  DBCSR| Multiplication size stacks                                        
>      3
>  DBCSR| Use memory pool for CPU allocation                                
>      F
>  DBCSR| OMP: Current number of threads                                    
>      8
>  DBCSR| OMP: Max number of threads                                        
>      8
>  DBCSR| Split modifier for TAS multiplication algorithm                  
> 1.0E+00
>
>
>   **** **** ******  **  PROGRAM STARTED AT               2021-03-24 
> 15:07:07.679
>  ***** ** ***  *** **   PROGRAM STARTED ON                                
>    cg8
>  **    ****   ******    PROGRAM STARTED BY                                
>     qe
>  ***** **    ** ** **   PROGRAM PROCESS ID                                
>  31714
>   **** **  *******  **  PROGRAM STARTED IN 
> /home/qe/qe-6.4.1/PHonon/examples/Fe5
>                                            CO/CP2K
>
>  CP2K| version string:                                          CP2K 
> version 8.1
>  CP2K| source code revision number:                                  
> git:0b61f2f
>  CP2K| cp2kflags: omp libint fftw3 libxc spglib check_diag libvori libbqb  
>      
>  CP2K| is freely available from                            
> https://www.cp2k.org/
>  CP2K| Program compiled at                          Sun Jan  3 17:23:55 
> CET 2021
>  CP2K| Program compiled on                                   
> merlin-l-001.psi.ch
>  CP2K| Program compiled for                        
> Linux-x86-64-gfortran-generic
>  CP2K| Data directory path                  
>  /scratch/krack/github/cp2k-8.1/data
>  CP2K| Input file name                    
>  FeCO5.Geo_Opt_cutoff400_LDA_lasco.inp
>
>  GLOBAL| Force Environment number                                          
>     1
>  GLOBAL| Basis set file name                                          
>  BASIS_SET
>  GLOBAL| Potential file name                                      
> GTH_POTENTIALS
>  GLOBAL| MM Potential file name                                    
>  MM_POTENTIAL
>  GLOBAL| Coordinate file name                                      
> __STD_INPUT__
>  GLOBAL| Method name                                                      
>   CP2K
>  GLOBAL| Project name                          
> FeCO5.Geo_Opt_cutoff400_LDA_lasco
>  GLOBAL| Preferred FFT library                                            
>  FFTW3
>  GLOBAL| Preferred diagonalization lib.                                    
>    SL
>  GLOBAL| Run type                                                        
> GEO_OPT
>  GLOBAL| All-to-all communication in single precision                      
>     F
>  GLOBAL| FFTs using library dependent lengths                              
>     F
>  GLOBAL| Global print level                                                
>   LOW
>  GLOBAL| MPI I/O enabled                                                  
>      T
>  GLOBAL| Total number of message passing processes                        
>      1
>  GLOBAL| Number of threads for this process                                
>     8
>  GLOBAL| This output is from process                                      
>      0
>  GLOBAL| CPU model name                 Intel(R) Core(TM) i7-7700K CPU @ 
> 4.20GHz
>
>  MEMORY| system memory details [Kb]
>  MEMORY|                        rank 0           min           max      
>  average
>  MEMORY| MemTotal             16229524      16229524      16229524      
> 16229524
>  MEMORY| MemFree               9307200       9307200       9307200      
>  9307200
>  MEMORY| Buffers                    20            20            20        
>     20
>  MEMORY| Cached                1871648       1871648       1871648      
>  1871648
>  MEMORY| Slab                   251228        251228        251228        
> 251228
>  MEMORY| SReclaimable           176648        176648        176648        
> 176648
>  MEMORY| MemLikelyFree        11355516      11355516      11355516      
> 11355516
>
>
>  GENERATE|  Preliminary Number of Bonds generated:                        
>      0
>  GENERATE|  Achieved consistency in connectivity generation.
>
>
>  *******************************************************************************
>
>  *******************************************************************************
>  **                                                                        
>    **
>  **     #####                         ##              ##                  
>     **
>  **    ##   ##            ##          ##              ##                  
>     **
>  **   ##     ##                       ##            ######                
>     **
>  **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    
> #####    **
>  **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##  
>  ##   **
>  **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######  
>  ######    **
>  **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##    
>     **
>  **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##    
>     **
>  **           ##                                                    ##    
>     **
>  **                                                                        
>    **
>  **                                                ... make the atoms 
> dance   **
>  **                                                                        
>    **
>  **            Copyright (C) by CP2K developers group (2000 - 2020)        
>    **
>  **                      J. Chem. Phys. 152, 194103 (2020)                
>     **
>  **                                                                        
>    **
>
>  *******************************************************************************
>
>
>  TOTAL NUMBERS AND MAXIMUM NUMBERS
>
>   Total number of            - Atomic kinds:                              
>      3
>                              - Atoms:                                      
>    44
>                              - Shell sets:                                
>     84
>                              - Shells:                                    
>    228
>                              - Primitive Cartesian functions:              
>   224
>                              - Cartesian basis functions:                  
>   644
>                              - Spherical basis functions:                  
>   596
>
>   Maximum angular momentum of- Orbital basis functions:                    
>     2
>                              - Local part of the GTH pseudopotential:      
>     2
>                              - Non-local part of the GTH pseudopotential:  
>     3
>
>
>  SCF PARAMETERS         Density guess:                                    
> ATOMIC
>                         
> --------------------------------------------------------
>                         max_scf:                                          
>    500
>                         max_scf_history:                                  
>      0
>                         max_diis:                                          
>     4
>                         
> --------------------------------------------------------
>                         eps_scf:                                        
> 1.00E-05
>                         eps_scf_history:                                
> 0.00E+00
>                         eps_diis:                                      
>  1.00E-01
>                         eps_eigval:                                    
>  1.00E-05
>                         
> --------------------------------------------------------
>                         level_shift [a.u.]:                                
>  0.00
>                         
> --------------------------------------------------------
>                         Mixing method:                          
>  DIRECT_P_MIXING
>                         
> --------------------------------------------------------
>                         No outer SCF
>
>
>  *******************************************************************************
>  ***                     STARTING GEOMETRY OPTIMIZATION                    
>   ***
>  ***                           CONJUGATE GRADIENTS                        
>    ***
>
>  *******************************************************************************
>
>  Number of electrons:                                                      
>   264
>  Number of occupied orbitals:                                              
>   132
>  Number of molecular orbitals:                                            
>    132
>
>  Number of orbital functions:                                              
>   596
>  Number of independent orbital functions:                                  
>   596
>
>  Extrapolation method: initial_guess
>
>
>  SCF WAVEFUNCTION OPTIMIZATION
>
>   Step     Update method      Time    Convergence         Total energy    
> Change
>   
> ------------------------------------------------------------------------------
>      1 P_Mix/Diag. 0.40E+00    6.8     1.31591016      -926.6016080406 
> -9.27E+02
>      2 P_Mix/Diag. 0.40E+00    9.4     1.03729695      -927.0970973172 
> -4.95E-01
>      3 P_Mix/Diag. 0.40E+00    9.4     1.38536515      -925.9582430307  
> 1.14E+00
>      4 P_Mix/Diag. 0.40E+00    9.2     1.42648980      -924.4609867083  
> 1.50E+00
>      5 P_Mix/Diag. 0.40E+00    9.3     4.36975954      -920.6979918101  
> 3.76E+00
>      6 P_Mix/Diag. 0.40E+00    9.2     7.10933777      -918.2311197237  
> 2.47E+00
>      7 P_Mix/Diag. 0.40E+00    9.3     3.69249193      -915.4227730842  
> 2.81E+00
>      8 P_Mix/Diag. 0.40E+00    9.5     5.66593400      -914.0961527354  
> 1.33E+00
>      9 P_Mix/Diag. 0.40E+00    9.0     4.38178894      -912.4466571558  
> 1.65E+00
>     10 P_Mix/Diag. 0.40E+00    9.2    21.38697493      -911.7811182257  
> 6.66E-01
>     11 P_Mix/Diag. 0.40E+00    9.5    64.16184043      -905.7001296048  
> 6.08E+00
>     12 P_Mix/Diag. 0.40E+00    9.4    67.31577286      -853.0100894931  
> 5.27E+01
>     13 P_Mix/Diag. 0.40E+00    9.5    88.29252221      -711.8865098302  
> 1.41E+02
>     14 P_Mix/Diag. 0.40E+00    9.5    84.75022128      -716.2640408003 
> -4.38E+00
>     15 P_Mix/Diag. 0.40E+00    9.7    90.25043246      -674.2784046270  
> 4.20E+01
>     16 P_Mix/Diag. 0.40E+00    9.6    80.73235781      -673.5678257980  
> 7.11E-01
>     17 P_Mix/Diag. 0.40E+00    9.6    71.36395573      -657.7679308408  
> 1.58E+01
>     18 P_Mix/Diag. 0.40E+00    9.7    80.20263536      -656.2958379782  
> 1.47E+00
>     19 P_Mix/Diag. 0.40E+00    9.2    80.45104428      -651.7837749450  
> 4.51E+00
>     20 P_Mix/Diag. 0.40E+00    9.2    76.78918029      -651.4075436893  
> 3.76E-01
>     21 P_Mix/Diag. 0.40E+00    9.6    73.39972125      -649.3935331536  
> 2.01E+00
>     22 P_Mix/Diag. 0.40E+00    9.7    76.31152174      -649.0212290718  
> 3.72E-01
>     23 P_Mix/Diag. 0.40E+00    9.5    76.31242264      -648.5952976460  
> 4.26E-01
>     24 P_Mix/Diag. 0.40E+00    9.7    75.54034180      -648.5722701987  
> 2.30E-02
>     25 P_Mix/Diag. 0.40E+00    9.2    74.95056096      -648.2645539792  
> 3.08E-01
>     26 P_Mix/Diag. 0.40E+00    9.7    75.42531681      -648.1794636173  
> 8.51E-02
>     27 P_Mix/Diag. 0.40E+00    9.5    75.13337063      -648.1609225776  
> 1.85E-02
>     28 P_Mix/Diag. 0.40E+00    9.5    75.30547606      -648.1778255722 
> -1.69E-02
>     29 P_Mix/Diag. 0.40E+00    9.4    75.20582239      -648.1165226652  
> 6.13E-02
>     30 P_Mix/Diag. 0.40E+00    9.2    75.26661299      -648.0956124995  
> 2.09E-02
>     31 P_Mix/Diag. 0.40E+00    9.5    75.22774842      -648.1023401545 
> -6.73E-03
>     32 P_Mix/Diag. 0.40E+00    9.5    75.26421385      -648.1144514701 
> -1.21E-02
>     33 P_Mix/Diag. 0.40E+00    9.6    75.24355753      -648.0972192421  
> 1.72E-02
>     34 P_Mix/Diag. 0.40E+00    9.6    75.24462823      -648.0927682940  
> 4.45E-03
>     35 P_Mix/Diag. 0.40E+00    9.6    75.24313375      -648.0946576354 
> -1.89E-03
>     36 P_Mix/Diag. 0.40E+00    9.6    75.25439730      -648.1017516226 
> -7.09E-03
>     37 P_Mix/Diag. 0.40E+00    9.7    75.24802127      -648.0945533561  
> 7.20E-03
>     38 P_Mix/Diag. 0.40E+00    9.6    75.24416935      -648.0951173606 
> -5.64E-04
>     39 P_Mix/Diag. 0.40E+00    9.6    75.24615568      -648.0937909131  
> 1.33E-03
>     40 P_Mix/Diag. 0.40E+00    9.6    75.25067628      -648.0985314002 
> -4.74E-03
>     41 P_Mix/Diag. 0.40E+00    9.6    75.24806281      -648.0940832042  
> 4.45E-03
>     42 P_Mix/Diag. 0.40E+00    9.7    75.24571395      -648.0963547625 
> -2.27E-03
>     43 P_Mix/Diag. 0.40E+00    9.6    75.24698501      -648.0937713717  
> 2.58E-03
>     44 P_Mix/Diag. 0.40E+00    9.6    75.24895285      -648.0975689551 
> -3.80E-03
>     45 P_Mix/Diag. 0.40E+00    9.8    75.24778076      -648.0939533083  
> 3.62E-03
>     46 P_Mix/Diag. 0.40E+00    9.3    75.24670501      -648.0968356466 
> -2.88E-03
>     47 P_Mix/Diag. 0.40E+00    9.6    75.24728174      -648.0938169333  
> 3.02E-03
>     48 P_Mix/Diag. 0.40E+00    9.5    75.24814765      -648.0972567362 
> -3.44E-03
>     49 P_Mix/Diag. 0.40E+00    9.6    75.24761161      -648.0939034638  
> 3.35E-03
>     50 P_Mix/Diag. 0.40E+00    9.5    75.24717802      -648.0970077844 
> -3.10E-03
>     51 P_Mix/Diag. 0.40E+00    9.7    75.24739810      -648.0938449290  
> 3.16E-03
>     52 P_Mix/Diag. 0.40E+00    9.5    75.24778170      -648.0971521062 
> -3.31E-03
>     53 P_Mix/Diag. 0.40E+00    9.5    75.24753118      -648.0938824110  
> 3.27E-03
>     54 P_Mix/Diag. 0.40E+00    9.5    75.24737626      -648.0970675757 
> -3.19E-03
>     55 P_Mix/Diag. 0.40E+00    9.8    75.24744300      -648.0938580671  
> 3.21E-03
>     56 P_Mix/Diag. 0.40E+00    9.6    75.24761733      -648.0971166850 
> -3.26E-03
>     57 P_Mix/Diag. 0.40E+00    9.4    75.24749487      -648.0938735436  
> 3.24E-03
>     58 P_Mix/Diag. 0.40E+00    9.7    75.24745026      -648.0970880640 
> -3.21E-03
>     59 P_Mix/Diag. 0.40E+00    9.5    75.24745889      -648.0938636983  
> 3.22E-03
>     60 P_Mix/Diag. 0.40E+00    9.6    75.24754199      -648.0971046804 
> -3.24E-03
>     61 P_Mix/Diag. 0.40E+00    9.6    75.24747819      -648.0938698979  
> 3.23E-03
>     62 P_Mix/Diag. 0.40E+00    9.7    75.24747282      -648.0970950294 
> -3.23E-03
>     63 P_Mix/Diag. 0.40E+00    9.8    75.24746337      -648.0938660048  
> 3.23E-03
>     64 P_Mix/Diag. 0.40E+00    9.5    75.24750532      -648.0971006221 
> -3.23E-03
>     65 P_Mix/Diag. 0.40E+00    9.6    75.24746999      -648.0938684350  
> 3.23E-03
>     66 P_Mix/Diag. 0.40E+00    9.5    75.24747578      -648.0970973834 
> -3.23E-03
>     67 P_Mix/Diag. 0.40E+00    9.6    75.24746366      -648.0938669229  
> 3.23E-03
>     68 P_Mix/Diag. 0.40E+00    9.7    75.24748568      -648.0970992557 
> -3.23E-03
>     69 P_Mix/Diag. 0.40E+00    9.3    75.24746552      -648.0938678599  
> 3.23E-03
>     70 P_Mix/Diag. 0.40E+00    9.5    75.24747223      -648.0970981746 
> -3.23E-03
>     71 P_Mix/Diag. 0.40E+00    9.7    75.24746262      -648.0938672811  
> 3.23E-03
>     72 P_Mix/Diag. 0.40E+00    9.8    75.24747398      -648.0970987978 
> -3.23E-03
>     73 P_Mix/Diag. 0.40E+00    9.7    75.24746280      -648.0938676375  
> 3.23E-03
>     74 P_Mix/Diag. 0.40E+00    9.6    75.24746723      -648.0970984390 
> -3.23E-03
>     75 P_Mix/Diag. 0.40E+00    9.7    75.24746133      -648.0938674186  
> 3.23E-03
>     76 P_Mix/Diag. 0.40E+00    9.5    75.24746636      -648.0970986452 
> -3.23E-03
>     77 P_Mix/Diag. 0.40E+00    9.9    75.24746100      -648.0938675527  
> 3.23E-03
>     78 P_Mix/Diag. 0.40E+00    9.3    75.24746259      -648.0970985269 
> -3.23E-03
>     79 P_Mix/Diag. 0.40E+00    9.7    75.24746018      -648.0938674707  
> 3.23E-03
>     80 P_Mix/Diag. 0.40E+00    9.3    75.24746113      -648.0970985947 
> -3.23E-03
>     81 P_Mix/Diag. 0.40E+00    9.2    75.24745975      -648.0938675207  
> 3.23E-03
>     82 P_Mix/Diag. 0.40E+00    9.4    75.24745931      -648.0970985559 
> -3.23E-03
>     83 P_Mix/Diag. 0.40E+00    9.7    75.24745925      -648.0938674903  
> 3.23E-03
>     84 P_Mix/Diag. 0.40E+00    9.5    75.24746125      -648.0970985780 
> -3.23E-03
>     85 P_Mix/Diag. 0.40E+00    9.7    75.24745969      -648.0938675088  
> 3.23E-03
>     86 P_Mix/Diag. 0.40E+00    9.7    75.24746235      -648.0970985655 
> -3.23E-03
>     87 P_Mix/Diag. 0.40E+00    9.7    75.24745992      -648.0938674976  
> 3.23E-03
>     88 P_Mix/Diag. 0.40E+00    9.4    75.24746361      -648.0970985726 
> -3.23E-03
>     89 P_Mix/Diag. 0.40E+00    9.6    75.24746027      -648.0938675044  
> 3.23E-03
>     90 P_Mix/Diag. 0.40E+00    9.6    75.24746440      -648.0970985686 
> -3.23E-03
>     91 P_Mix/Diag. 0.40E+00    9.4    75.24746042      -648.0938675003  
> 3.23E-03
>     92 P_Mix/Diag. 0.40E+00    9.5    75.24746522      -648.0970985709 
> -3.23E-03
>     93 P_Mix/Diag. 0.40E+00    9.1    75.24746067      -648.0938675027  
> 3.23E-03
>     94 P_Mix/Diag. 0.40E+00    9.7    75.24746570      -648.0970985696 
> -3.23E-03
>     95 P_Mix/Diag. 0.40E+00    9.3    75.24746074      -648.0938675012  
> 3.23E-03
>     96 P_Mix/Diag. 0.40E+00    9.6    75.24746620      -648.0970985703 
> -3.23E-03
>     97 P_Mix/Diag. 0.40E+00    9.7    75.24746091      -648.0938675021  
> 3.23E-03
>     98 P_Mix/Diag. 0.40E+00    9.7    75.24746644      -648.0970985699 
> -3.23E-03
>     99 P_Mix/Diag. 0.40E+00    9.7    75.24746093      -648.0938675016  
> 3.23E-03
>    100 P_Mix/Diag. 0.40E+00    9.8    75.24746671      -648.0970985701 
> -3.23E-03
>    101 P_Mix/Diag. 0.40E+00    9.6    75.24746104      -648.0938675019  
> 3.23E-03
>    102 P_Mix/Diag. 0.40E+00    9.7    75.24746676      -648.0970985700 
> -3.23E-03
>    103 P_Mix/Diag. 0.40E+00    9.5    75.24746101      -648.0938675017  
> 3.23E-03
>    104 P_Mix/Diag. 0.40E+00    9.6    75.24746685      -648.0970985701 
> -3.23E-03
>    105 P_Mix/Diag. 0.40E+00    9.9    75.24746108      -648.0938675018  
> 3.23E-03
>    106 P_Mix/Diag. 0.40E+00    9.6    75.24746675      -648.0970985700 
> -3.23E-03
>    107 P_Mix/Diag. 0.40E+00    9.7    75.24746102      -648.0938675018  
> 3.23E-03
>    108 P_Mix/Diag. 0.40E+00    9.5    75.24746672      -648.0970985700 
> -3.23E-03
>    109 P_Mix/Diag. 0.40E+00    9.5    75.24746105      -648.0938675018  
> 3.23E-03
>    110 P_Mix/Diag. 0.40E+00    9.6    75.24746652      -648.0970985700 
> -3.23E-03
>    111 P_Mix/Diag. 0.40E+00    9.7    75.24746097      -648.0938675018  
> 3.23E-03
>    112 P_Mix/Diag. 0.40E+00    9.7    75.24746640      -648.0970985700 
> -3.23E-03
>    113 P_Mix/Diag. 0.40E+00    9.6    75.24746098      -648.0938675018  
> 3.23E-03
>    114 P_Mix/Diag. 0.40E+00   10.1    75.24746613      -648.0970985700 
> -3.23E-03
>    115 P_Mix/Diag. 0.40E+00    9.5    75.24746088      -648.0938675018  
> 3.23E-03
>    116 P_Mix/Diag. 0.40E+00    9.6    75.24746596      -648.0970985700 
> -3.23E-03
>    117 P_Mix/Diag. 0.40E+00    9.3    75.24746088      -648.0938675018  
> 3.23E-03
>    118 P_Mix/Diag. 0.40E+00    9.5    75.24746564      -648.0970985700 
> -3.23E-03
>    119 P_Mix/Diag. 0.40E+00    9.4    75.24746076      -648.0938675018  
> 3.23E-03
>    120 P_Mix/Diag. 0.40E+00    9.3    75.24746543      -648.0970985700 
> -3.23E-03
>    121 P_Mix/Diag. 0.40E+00    9.6    75.24746076      -648.0938675018  
> 3.23E-03
>    122 P_Mix/Diag. 0.40E+00    9.5    75.24746510      -648.0970985700 
> -3.23E-03
>    123 P_Mix/Diag. 0.40E+00    9.5    75.24746063      -648.0938675018  
> 3.23E-03
>    124 P_Mix/Diag. 0.40E+00    9.6    75.24746487      -648.0970985700 
> -3.23E-03
>    125 P_Mix/Diag. 0.40E+00    9.7    75.24746062      -648.0938675018  
> 3.23E-03
>    126 P_Mix/Diag. 0.40E+00    9.5    75.24746452      -648.0970985700 
> -3.23E-03
>    127 P_Mix/Diag. 0.40E+00    9.8    75.24746050      -648.0938675018  
> 3.23E-03
>    128 P_Mix/Diag. 0.40E+00    9.5    75.24746429      -648.0970985700 
> -3.23E-03
>    129 P_Mix/Diag. 0.40E+00    9.3    75.24746049      -648.0938675018  
> 3.23E-03
>    130 P_Mix/Diag. 0.40E+00    9.7    75.24746395      -648.0970985700 
> -3.23E-03
>    131 P_Mix/Diag. 0.40E+00    9.6    75.24746036      -648.0938675018  
> 3.23E-03
>    132 P_Mix/Diag. 0.40E+00    9.5    75.24746373      -648.0970985700 
> -3.23E-03
>    133 P_Mix/Diag. 0.40E+00    9.5    75.24746035      -648.0938675018  
> 3.23E-03
>    134 P_Mix/Diag. 0.40E+00    9.6    75.24746339      -648.0970985700 
> -3.23E-03
>    135 P_Mix/Diag. 0.40E+00    9.4    75.24746023      -648.0938675018  
> 3.23E-03
>    136 P_Mix/Diag. 0.40E+00    9.4    75.24746318      -648.0970985700 
> -3.23E-03
>    137 P_Mix/Diag. 0.40E+00    9.7    75.24746022      -648.0938675018  
> 3.23E-03
>    138 P_Mix/Diag. 0.40E+00    9.7    75.24746286      -648.0970985700 
> -3.23E-03
>    139 P_Mix/Diag. 0.40E+00    9.6    75.24746010      -648.0938675018  
> 3.23E-03
>    140 P_Mix/Diag. 0.40E+00   10.0    75.24746267      -648.0970985700 
> -3.23E-03
>    141 P_Mix/Diag. 0.40E+00    9.8    75.24746010      -648.0938675018  
> 3.23E-03
>    142 P_Mix/Diag. 0.40E+00    9.7    75.24746237      -648.0970985700 
> -3.23E-03
>    143 P_Mix/Diag. 0.40E+00    9.5    75.24745998      -648.0938675018  
> 3.23E-03
>    144 P_Mix/Diag. 0.40E+00    9.8    75.24746220      -648.0970985700 
> -3.23E-03
>    145 P_Mix/Diag. 0.40E+00    9.4    75.24745999      -648.0938675018  
> 3.23E-03
>    146 P_Mix/Diag. 0.40E+00    9.9    75.24746192      -648.0970985700 
> -3.23E-03
>    147 P_Mix/Diag. 0.40E+00    9.9    75.24745988      -648.0938675018  
> 3.23E-03
>    148 P_Mix/Diag. 0.40E+00    9.8    75.24746177      -648.0970985700 
> -3.23E-03
>    149 P_Mix/Diag. 0.40E+00    9.8    75.24745988      -648.0938675018  
> 3.23E-03
>    150 P_Mix/Diag. 0.40E+00    9.8    75.24746151      -648.0970985700 
> -3.23E-03
>    151 P_Mix/Diag. 0.40E+00    9.9    75.24745978      -648.0938675018  
> 3.23E-03
>    152 P_Mix/Diag. 0.40E+00    9.4    75.24746139      -648.0970985700 
> -3.23E-03
>    153 P_Mix/Diag. 0.40E+00    9.6    75.24745979      -648.0938675018  
> 3.23E-03
>    154 P_Mix/Diag. 0.40E+00    9.6    75.24746115      -648.0970985700 
> -3.23E-03
>    155 P_Mix/Diag. 0.40E+00    9.7    75.24745969      -648.0938675018  
> 3.23E-03
>    156 P_Mix/Diag. 0.40E+00    9.6    75.24746104      -648.0970985700 
> -3.23E-03
>    157 P_Mix/Diag. 0.40E+00    9.2    75.24745971      -648.0938675018  
> 3.23E-03
>    158 P_Mix/Diag. 0.40E+00    9.6    75.24746083      -648.0970985700 
> -3.23E-03
>    159 P_Mix/Diag. 0.40E+00    9.8    75.24745961      -648.0938675018  
> 3.23E-03
>    160 P_Mix/Diag. 0.40E+00    9.3    75.24746075      -648.0970985700 
> -3.23E-03
>    161 P_Mix/Diag. 0.40E+00    9.5    75.24745964      -648.0938675018  
> 3.23E-03
>    162 P_Mix/Diag. 0.40E+00    9.6    75.24746055      -648.0970985700 
> -3.23E-03
>    163 P_Mix/Diag. 0.40E+00    9.6    75.24745955      -648.0938675018  
> 3.23E-03
>    164 P_Mix/Diag. 0.40E+00    9.7    75.24746048      -648.0970985700 
> -3.23E-03
>    165 P_Mix/Diag. 0.40E+00    9.7    75.24745958      -648.0938675018  
> 3.23E-03
>    166 P_Mix/Diag. 0.40E+00    9.8    75.24746031      -648.0970985700 
> -3.23E-03
>    167 P_Mix/Diag. 0.40E+00    9.6    75.24745949      -648.0938675018  
> 3.23E-03
>    168 P_Mix/Diag. 0.40E+00    9.7    75.24746026      -648.0970985700 
> -3.23E-03
>    169 P_Mix/Diag. 0.40E+00    9.6    75.24745952      -648.0938675018  
> 3.23E-03
>    170 P_Mix/Diag. 0.40E+00    9.7    75.24746010      -648.0970985700 
> -3.23E-03
>    171 P_Mix/Diag. 0.40E+00    9.7    75.24745944      -648.0938675018  
> 3.23E-03
>    172 P_Mix/Diag. 0.40E+00    9.6    75.24746007      -648.0970985700 
> -3.23E-03
>    173 P_Mix/Diag. 0.40E+00    9.6    75.24745948      -648.0938675018  
> 3.23E-03
>    174 P_Mix/Diag. 0.40E+00    9.7    75.24745993      -648.0970985700 
> -3.23E-03
>    175 P_Mix/Diag. 0.40E+00    9.9    75.24745940      -648.0938675018  
> 3.23E-03
>    176 P_Mix/Diag. 0.40E+00    9.4    75.24745991      -648.0970985700 
> -3.23E-03
>    177 P_Mix/Diag. 0.40E+00    9.8    75.24745944      -648.0938675018  
> 3.23E-03
>    178 P_Mix/Diag. 0.40E+00    9.9    75.24745978      -648.0970985700 
> -3.23E-03
>    179 P_Mix/Diag. 0.40E+00    9.7    75.24745936      -648.0938675018  
> 3.23E-03
>    180 P_Mix/Diag. 0.40E+00    9.6    75.24745977      -648.0970985700 
> -3.23E-03
>    181 P_Mix/Diag. 0.40E+00    9.9    75.24745940      -648.0938675018  
> 3.23E-03
>    182 P_Mix/Diag. 0.40E+00    9.7    75.24745966      -648.0970985700 
> -3.23E-03
>    183 P_Mix/Diag. 0.40E+00    9.3    75.24745933      -648.0938675018  
> 3.23E-03
>    184 P_Mix/Diag. 0.40E+00    9.5    75.24745966      -648.0970985700 
> -3.23E-03
>    185 P_Mix/Diag. 0.40E+00    9.5    75.24745938      -648.0938675018  
> 3.23E-03
>    186 P_Mix/Diag. 0.40E+00    9.7    75.24745955      -648.0970985700 
> -3.23E-03
>    187 P_Mix/Diag. 0.40E+00    9.4    75.24745931      -648.0938675018  
> 3.23E-03
>    188 P_Mix/Diag. 0.40E+00    9.6    75.24745957      -648.0970985700 
> -3.23E-03
>    189 P_Mix/Diag. 0.40E+00    9.2    75.24745935      -648.0938675018  
> 3.23E-03
>    190 P_Mix/Diag. 0.40E+00    9.7    75.24745947      -648.0970985700 
> -3.23E-03
>    191 P_Mix/Diag. 0.40E+00    9.9    75.24745929      -648.0938675018  
> 3.23E-03
>    192 P_Mix/Diag. 0.40E+00    9.7    75.24745949      -648.0970985700 
> -3.23E-03
>    193 P_Mix/Diag. 0.40E+00    9.9    75.24745934      -648.0938675018  
> 3.23E-03
>    194 P_Mix/Diag. 0.40E+00    9.3    75.24745940      -648.0970985700 
> -3.23E-03
>    195 P_Mix/Diag. 0.40E+00    9.7    75.24745927      -648.0938675018  
> 3.23E-03
>    196 P_Mix/Diag. 0.40E+00    9.6    75.24745943      -648.0970985700 
> -3.23E-03
>    197 P_Mix/Diag. 0.40E+00    9.8    75.24745932      -648.0938675018  
> 3.23E-03
>    198 P_Mix/Diag. 0.40E+00    9.8    75.24745935      -648.0970985700 
> -3.23E-03
>    199 P_Mix/Diag. 0.40E+00    9.6    75.24745926      -648.0938675018  
> 3.23E-03
>    200 P_Mix/Diag. 0.40E+00    9.8    75.24745938      -648.0970985700 
> -3.23E-03
>    201 P_Mix/Diag. 0.40E+00    9.1    75.24745931      -648.0938675018  
> 3.23E-03
>    202 P_Mix/Diag. 0.40E+00    9.6    75.24745930      -648.0970985700 
> -3.23E-03
>    203 P_Mix/Diag. 0.40E+00    9.6    75.24745927      -648.0938675018  
> 3.23E-03
>    204 P_Mix/Diag. 0.40E+00    9.6    75.24745935      -648.0970985700 
> -3.23E-03
>    205 P_Mix/Diag. 0.40E+00    9.6    75.24745930      -648.0938675018  
> 3.23E-03
>    206 P_Mix/Diag. 0.40E+00    9.6    75.24745927      -648.0970985700 
> -3.23E-03
>    207 P_Mix/Diag. 0.40E+00    9.5    75.24745928      -648.0938675018  
> 3.23E-03
>    208 P_Mix/Diag. 0.40E+00    9.9    75.24745932      -648.0970985700 
> -3.23E-03
>    209 P_Mix/Diag. 0.40E+00    9.1    75.24745929      -648.0938675018  
> 3.23E-03
>    210 P_Mix/Diag. 0.40E+00    9.5    75.24745927      -648.0970985700 
> -3.23E-03
>    211 P_Mix/Diag. 0.40E+00    9.7    75.24745928      -648.0938675018  
> 3.23E-03
>    212 P_Mix/Diag. 0.40E+00    9.6    75.24745930      -648.0970985700 
> -3.23E-03
>    213 P_Mix/Diag. 0.40E+00    9.3    75.24745929      -648.0938675018  
> 3.23E-03
>    214 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0970985700 
> -3.23E-03
>    215 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    216 P_Mix/Diag. 0.40E+00    9.5    75.24745928      -648.0970985700 
> -3.23E-03
>    217 P_Mix/Diag. 0.40E+00    9.4    75.24745928      -648.0938675018  
> 3.23E-03
>    218 P_Mix/Diag. 0.40E+00    9.4    75.24745930      -648.0970985700 
> -3.23E-03
>    219 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    220 P_Mix/Diag. 0.40E+00    9.7    75.24745927      -648.0970985700 
> -3.23E-03
>    221 P_Mix/Diag. 0.40E+00    9.4    75.24745928      -648.0938675018  
> 3.23E-03
>    222 P_Mix/Diag. 0.40E+00    9.8    75.24745931      -648.0970985700 
> -3.23E-03
>    223 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    224 P_Mix/Diag. 0.40E+00    9.5    75.24745926      -648.0970985700 
> -3.23E-03
>    225 P_Mix/Diag. 0.40E+00    9.6    75.24745928      -648.0938675018  
> 3.23E-03
>    226 P_Mix/Diag. 0.40E+00    9.6    75.24745932      -648.0970985700 
> -3.23E-03
>    227 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0938675018  
> 3.23E-03
>    228 P_Mix/Diag. 0.40E+00    9.7    75.24745926      -648.0970985700 
> -3.23E-03
>    229 P_Mix/Diag. 0.40E+00    9.5    75.24745928      -648.0938675018  
> 3.23E-03
>    230 P_Mix/Diag. 0.40E+00    9.6    75.24745932      -648.0970985700 
> -3.23E-03
>    231 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    232 P_Mix/Diag. 0.40E+00    9.6    75.24745926      -648.0970985700 
> -3.23E-03
>    233 P_Mix/Diag. 0.40E+00    9.4    75.24745928      -648.0938675018  
> 3.23E-03
>    234 P_Mix/Diag. 0.40E+00    9.1    75.24745932      -648.0970985700 
> -3.23E-03
>    235 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    236 P_Mix/Diag. 0.40E+00    9.9    75.24745926      -648.0970985700 
> -3.23E-03
>    237 P_Mix/Diag. 0.40E+00    9.7    75.24745928      -648.0938675018  
> 3.23E-03
>    238 P_Mix/Diag. 0.40E+00    9.5    75.24745932      -648.0970985700 
> -3.23E-03
>    239 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    240 P_Mix/Diag. 0.40E+00    9.5    75.24745926      -648.0970985700 
> -3.23E-03
>    241 P_Mix/Diag. 0.40E+00    9.5    75.24745928      -648.0938675018  
> 3.23E-03
>    242 P_Mix/Diag. 0.40E+00    9.6    75.24745932      -648.0970985700 
> -3.23E-03
>    243 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    244 P_Mix/Diag. 0.40E+00    9.7    75.24745926      -648.0970985700 
> -3.23E-03
>    245 P_Mix/Diag. 0.40E+00    9.6    75.24745928      -648.0938675018  
> 3.23E-03
>    246 P_Mix/Diag. 0.40E+00    9.2    75.24745932      -648.0970985700 
> -3.23E-03
>    247 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    248 P_Mix/Diag. 0.40E+00    9.7    75.24745926      -648.0970985700 
> -3.23E-03
>    249 P_Mix/Diag. 0.40E+00    9.3    75.24745928      -648.0938675018  
> 3.23E-03
>    250 P_Mix/Diag. 0.40E+00    9.5    75.24745932      -648.0970985700 
> -3.23E-03
>    251 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    252 P_Mix/Diag. 0.40E+00    9.7    75.24745926      -648.0970985700 
> -3.23E-03
>    253 P_Mix/Diag. 0.40E+00    9.6    75.24745928      -648.0938675018  
> 3.23E-03
>    254 P_Mix/Diag. 0.40E+00    9.7    75.24745931      -648.0970985700 
> -3.23E-03
>    255 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0938675018  
> 3.23E-03
>    256 P_Mix/Diag. 0.40E+00    9.8    75.24745926      -648.0970985700 
> -3.23E-03
>    257 P_Mix/Diag. 0.40E+00    9.4    75.24745928      -648.0938675018  
> 3.23E-03
>    258 P_Mix/Diag. 0.40E+00    9.5    75.24745931      -648.0970985700 
> -3.23E-03
>    259 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0938675018  
> 3.23E-03
>    260 P_Mix/Diag. 0.40E+00    9.7    75.24745926      -648.0970985700 
> -3.23E-03
>    261 P_Mix/Diag. 0.40E+00    9.4    75.24745928      -648.0938675018  
> 3.23E-03
>    262 P_Mix/Diag. 0.40E+00    9.4    75.24745931      -648.0970985700 
> -3.23E-03
>    263 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    264 P_Mix/Diag. 0.40E+00    9.7    75.24745927      -648.0970985700 
> -3.23E-03
>    265 P_Mix/Diag. 0.40E+00    9.4    75.24745928      -648.0938675018  
> 3.23E-03
>    266 P_Mix/Diag. 0.40E+00    9.7    75.24745931      -648.0970985700 
> -3.23E-03
>    267 P_Mix/Diag. 0.40E+00   10.0    75.24745929      -648.0938675018  
> 3.23E-03
>    268 P_Mix/Diag. 0.40E+00    9.6    75.24745927      -648.0970985700 
> -3.23E-03
>    269 P_Mix/Diag. 0.40E+00    9.4    75.24745928      -648.0938675018  
> 3.23E-03
>    270 P_Mix/Diag. 0.40E+00    9.1    75.24745930      -648.0970985700 
> -3.23E-03
>    271 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    272 P_Mix/Diag. 0.40E+00    9.6    75.24745927      -648.0970985700 
> -3.23E-03
>    273 P_Mix/Diag. 0.40E+00    9.6    75.24745928      -648.0938675018  
> 3.23E-03
>    274 P_Mix/Diag. 0.40E+00    9.6    75.24745930      -648.0970985700 
> -3.23E-03
>    275 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    276 P_Mix/Diag. 0.40E+00    9.5    75.24745927      -648.0970985700 
> -3.23E-03
>    277 P_Mix/Diag. 0.40E+00    9.6    75.24745928      -648.0938675018  
> 3.23E-03
>    278 P_Mix/Diag. 0.40E+00    9.6    75.24745930      -648.0970985700 
> -3.23E-03
>    279 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    280 P_Mix/Diag. 0.40E+00    9.5    75.24745927      -648.0970985700 
> -3.23E-03
>    281 P_Mix/Diag. 0.40E+00   10.0    75.24745928      -648.0938675018  
> 3.23E-03
>    282 P_Mix/Diag. 0.40E+00    9.8    75.24745930      -648.0970985700 
> -3.23E-03
>    283 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    284 P_Mix/Diag. 0.40E+00    9.5    75.24745928      -648.0970985700 
> -3.23E-03
>    285 P_Mix/Diag. 0.40E+00    9.8    75.24745928      -648.0938675018  
> 3.23E-03
>    286 P_Mix/Diag. 0.40E+00    9.6    75.24745930      -648.0970985700 
> -3.23E-03
>    287 P_Mix/Diag. 0.40E+00    9.3    75.24745929      -648.0938675018  
> 3.23E-03
>    288 P_Mix/Diag. 0.40E+00    9.5    75.24745928      -648.0970985700 
> -3.23E-03
>    289 P_Mix/Diag. 0.40E+00    9.8    75.24745928      -648.0938675018  
> 3.23E-03
>    290 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0970985700 
> -3.23E-03
>    291 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    292 P_Mix/Diag. 0.40E+00    9.6    75.24745928      -648.0970985700 
> -3.23E-03
>    293 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0938675018  
> 3.23E-03
>    294 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0970985700 
> -3.23E-03
>    295 P_Mix/Diag. 0.40E+00    9.3    75.24745929      -648.0938675018  
> 3.23E-03
>    296 P_Mix/Diag. 0.40E+00    9.5    75.24745928      -648.0970985700 
> -3.23E-03
>    297 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    298 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    299 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    300 P_Mix/Diag. 0.40E+00    9.5    75.24745928      -648.0970985700 
> -3.23E-03
>    301 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0938675018  
> 3.23E-03
>    302 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0970985700 
> -3.23E-03
>    303 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0938675018  
> 3.23E-03
>    304 P_Mix/Diag. 0.40E+00   10.0    75.24745928      -648.0970985700 
> -3.23E-03
>    305 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    306 P_Mix/Diag. 0.40E+00   10.0    75.24745929      -648.0970985700 
> -3.23E-03
>    307 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    308 P_Mix/Diag. 0.40E+00    9.5    75.24745928      -648.0970985700 
> -3.23E-03
>    309 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    310 P_Mix/Diag. 0.40E+00    9.3    75.24745929      -648.0970985700 
> -3.23E-03
>    311 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    312 P_Mix/Diag. 0.40E+00    9.5    75.24745928      -648.0970985700 
> -3.23E-03
>    313 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    314 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0970985700 
> -3.23E-03
>    315 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    316 P_Mix/Diag. 0.40E+00    9.5    75.24745928      -648.0970985700 
> -3.23E-03
>    317 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    318 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    319 P_Mix/Diag. 0.40E+00    9.3    75.24745929      -648.0938675018  
> 3.23E-03
>    320 P_Mix/Diag. 0.40E+00    9.5    75.24745928      -648.0970985700 
> -3.23E-03
>    321 P_Mix/Diag. 0.40E+00    9.3    75.24745929      -648.0938675018  
> 3.23E-03
>    322 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0970985700 
> -3.23E-03
>    323 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    324 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0970985700 
> -3.23E-03
>    325 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0938675018  
> 3.23E-03
>    326 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0970985700 
> -3.23E-03
>    327 P_Mix/Diag. 0.40E+00    9.3    75.24745929      -648.0938675018  
> 3.23E-03
>    328 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0970985700 
> -3.23E-03
>    329 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    330 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0970985700 
> -3.23E-03
>    331 P_Mix/Diag. 0.40E+00    9.9    75.24745929      -648.0938675018  
> 3.23E-03
>    332 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0970985700 
> -3.23E-03
>    333 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    334 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    335 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    336 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0970985700 
> -3.23E-03
>    337 P_Mix/Diag. 0.40E+00    9.2    75.24745929      -648.0938675018  
> 3.23E-03
>    338 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0970985700 
> -3.23E-03
>    339 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    340 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0970985700 
> -3.23E-03
>    341 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0938675018  
> 3.23E-03
>    342 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    343 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    344 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0970985700 
> -3.23E-03
>    345 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    346 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0970985700 
> -3.23E-03
>    347 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0938675018  
> 3.23E-03
>    348 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    349 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    350 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0970985700 
> -3.23E-03
>    351 P_Mix/Diag. 0.40E+00    9.3    75.24745929      -648.0938675018  
> 3.23E-03
>    352 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0970985700 
> -3.23E-03
>    353 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0938675018  
> 3.23E-03
>    354 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    355 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    356 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    357 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    358 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0970985700 
> -3.23E-03
>    359 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    360 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    361 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    362 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    363 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    364 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0970985700 
> -3.23E-03
>    365 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0938675018  
> 3.23E-03
>    366 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0970985700 
> -3.23E-03
>    367 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    368 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    369 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    370 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0970985700 
> -3.23E-03
>    371 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0938675018  
> 3.23E-03
>    372 P_Mix/Diag. 0.40E+00    9.9    75.24745929      -648.0970985700 
> -3.23E-03
>    373 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    374 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0970985700 
> -3.23E-03
>    375 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    376 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0970985700 
> -3.23E-03
>    377 P_Mix/Diag. 0.40E+00    9.9    75.24745929      -648.0938675018  
> 3.23E-03
>    378 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    379 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    380 P_Mix/Diag. 0.40E+00    9.9    75.24745929      -648.0970985700 
> -3.23E-03
>    381 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    382 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0970985700 
> -3.23E-03
>    383 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0938675018  
> 3.23E-03
>    384 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0970985700 
> -3.23E-03
>    385 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    386 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    387 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    388 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0970985700 
> -3.23E-03
>    389 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    390 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0970985700 
> -3.23E-03
>    391 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    392 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0970985700 
> -3.23E-03
>    393 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    394 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    395 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    396 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    397 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    398 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    399 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    400 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0970985700 
> -3.23E-03
>    401 P_Mix/Diag. 0.40E+00    9.2    75.24745929      -648.0938675018  
> 3.23E-03
>    402 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    403 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0938675018  
> 3.23E-03
>    404 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0970985700 
> -3.23E-03
>    405 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    406 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0970985700 
> -3.23E-03
>    407 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    408 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    409 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0938675018  
> 3.23E-03
>    410 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0970985700 
> -3.23E-03
>    411 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0938675018  
> 3.23E-03
>    412 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0970985700 
> -3.23E-03
>    413 P_Mix/Diag. 0.40E+00    9.9    75.24745929      -648.0938675018  
> 3.23E-03
>    414 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0970985700 
> -3.23E-03
>    415 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    416 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0970985700 
> -3.23E-03
>    417 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    418 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0970985700 
> -3.23E-03
>    419 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    420 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0970985700 
> -3.23E-03
>    421 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0938675018  
> 3.23E-03
>    422 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    423 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    424 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0970985700 
> -3.23E-03
>    425 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    426 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0970985700 
> -3.23E-03
>    427 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0938675018  
> 3.23E-03
>    428 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0970985700 
> -3.23E-03
>    429 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0938675018  
> 3.23E-03
>    430 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    431 P_Mix/Diag. 0.40E+00    9.3    75.24745929      -648.0938675018  
> 3.23E-03
>    432 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0970985700 
> -3.23E-03
>    433 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0938675018  
> 3.23E-03
>    434 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0970985700 
> -3.23E-03
>    435 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    436 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0970985700 
> -3.23E-03
>    437 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    438 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    439 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0938675018  
> 3.23E-03
>    440 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0970985700 
> -3.23E-03
>    441 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    442 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0970985700 
> -3.23E-03
>    443 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    444 P_Mix/Diag. 0.40E+00    9.3    75.24745929      -648.0970985700 
> -3.23E-03
>    445 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    446 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    447 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    448 P_Mix/Diag. 0.40E+00    9.3    75.24745929      -648.0970985700 
> -3.23E-03
>    449 P_Mix/Diag. 0.40E+00    9.3    75.24745929      -648.0938675018  
> 3.23E-03
>    450 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    451 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0938675018  
> 3.23E-03
>    452 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    453 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0938675018  
> 3.23E-03
>    454 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0970985700 
> -3.23E-03
>    455 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    456 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0970985700 
> -3.23E-03
>    457 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    458 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0970985700 
> -3.23E-03
>    459 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    460 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0970985700 
> -3.23E-03
>    461 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    462 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    463 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    464 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0970985700 
> -3.23E-03
>    465 P_Mix/Diag. 0.40E+00    9.9    75.24745929      -648.0938675018  
> 3.23E-03
>    466 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    467 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    468 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    469 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0938675018  
> 3.23E-03
>    470 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    471 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    472 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    473 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0938675018  
> 3.23E-03
>    474 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    475 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    476 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    477 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    478 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    479 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    480 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0970985700 
> -3.23E-03
>    481 P_Mix/Diag. 0.40E+00    9.3    75.24745929      -648.0938675018  
> 3.23E-03
>    482 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    483 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    484 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0970985700 
> -3.23E-03
>    485 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    486 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0970985700 
> -3.23E-03
>    487 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0938675018  
> 3.23E-03
>    488 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0970985700 
> -3.23E-03
>    489 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0938675018  
> 3.23E-03
>    490 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0970985700 
> -3.23E-03
>    491 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    492 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    493 P_Mix/Diag. 0.40E+00    9.7    75.24745929      -648.0938675018  
> 3.23E-03
>    494 P_Mix/Diag. 0.40E+00    9.6    75.24745929      -648.0970985700 
> -3.23E-03
>    495 P_Mix/Diag. 0.40E+00    9.2    75.24745929      -648.0938675018  
> 3.23E-03
>    496 P_Mix/Diag. 0.40E+00    9.2    75.24745929      -648.0970985700 
> -3.23E-03
>    497 P_Mix/Diag. 0.40E+00    9.5    75.24745929      -648.0938675018  
> 3.23E-03
>    498 P_Mix/Diag. 0.40E+00    9.4    75.24745929      -648.0970985700 
> -3.23E-03
>    499 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0938675018  
> 3.23E-03
>    500 P_Mix/Diag. 0.40E+00    9.8    75.24745929      -648.0970985700 
> -3.23E-03
>
>   Leaving inner SCF loop after reaching   500 steps.
>
>
>   Electronic density on regular grids:       -263.9997442688        
> 0.0002557312
>   Core density on regular grids:              263.9999900827      
>  -0.0000099173
>   Total charge density on r-space grids:        0.0002458140
>   Total charge density g-space grids:           0.0002458140
>
>   Overlap energy of the core charge distribution:              
>  0.00013320977055
>   Self energy of the core charge distribution:              
> -1881.42178577856339
>   Core Hamiltonian energy:                                    
> 625.11446178643541
>   Hartree energy:                                            
>  748.77558502120633
>   Exchange-correlation energy:                              
>  -140.56549280887981
>
>   Total energy:                                              
> -648.09709857003077
>
>  *** WARNING in qs_scf.F:576 :: SCF run NOT converged ***
>
>
>  ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:              
> 801.728095633468229
>
>  --------  Informations at step =     0 ------------
>   Optimization Method        =                   SD
>   Total Energy               =       801.7280956335
>   Used time                  =             4868.139
>  ---------------------------------------------------
>
>  --------------------------
>  OPTIMIZATION STEP:      1
>  --------------------------
>
>  Number of electrons:                                                      
>   264
>  Number of occupied orbitals:                                              
>   132
>  Number of molecular orbitals:                                            
>    132
>
>  Number of orbital functions:                                              
>   596
>  Number of independent orbital functions:                                  
>   596
>
>  Extrapolation method: ASPC
>
>
>
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