INFO.OUT.annotate 51.7 KB
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# this file contains ANSI colors; use 'less -R' to view it
 pparser_exciting.py:0172    root matcher    no|================================================================================
 pparser_exciting.py:0172          header start|| EXCITING BORON-10 started                                                    =
 pparser_exciting.py:0172          header    no|| version hash id:                                                             =
 pparser_exciting.py:0172          header    no||                                                                              =
 pparser_exciting.py:0172          header    no|| Date (DD-MM-YYYY) : 26-05-2016                                               =
 pparser_exciting.py:0172          header    no|| Time (hh:mm:ss)   : 19:10:23                                                 =
 pparser_exciting.py:0172          header    no||                                                                              =
 pparser_exciting.py:0172          header    no|| All units are atomic (Hartree, Bohr, etc.)                                   =
 pparser_exciting.py:0172          header    no|================================================================================
 pparser_exciting.py:0172          header    no|
 pparser_exciting.py:0172          header    no|********************************************************************************
 pparser_exciting.py:0172          header    no|| Ground-state run starting from atomic densities                              *
 pparser_exciting.py:0172          header    no|********************************************************************************
 pparser_exciting.py:0172          header    no|
 pparser_exciting.py:0172          header    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0112           input start|| Starting initialization                                                      +
 pparser_exciting.py:0112           input    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0112           input    no|
 pparser_exciting.py:0070         UNNAMED start| Lattice vectors (cartesian) :
 pparser_exciting.py:0070         UNNAMED start|      3.8600500000      3.8600500000      0.0000000000
 pparser_exciting.py:0070         UNNAMED start|      3.8600500000      0.0000000000      3.8600500000
 pparser_exciting.py:0070         UNNAMED start|      0.0000000000      3.8600500000      3.8600500000
 pparser_exciting.py:0070         UNNAMED    no|
 pparser_exciting.py:0076         UNNAMED start| Reciprocal lattice vectors (cartesian) :
 pparser_exciting.py:0076         UNNAMED start|      0.8138735647      0.8138735647     -0.8138735647
 pparser_exciting.py:0076         UNNAMED start|      0.8138735647     -0.8138735647      0.8138735647
 pparser_exciting.py:0076         UNNAMED start|     -0.8138735647      0.8138735647      0.8138735647
 pparser_exciting.py:0076         UNNAMED    no|
 pparser_exciting.py:0078         UNNAMED start| Unit cell volume                           :     115.0293819379
 pparser_exciting.py:0079         UNNAMED start| Brillouin zone volume                      :       2.1564074262
 pparser_exciting.py:0079         UNNAMED    no|
 pparser_exciting.py:0086         UNNAMED start| Species :    1 (Ag)
 pparser_exciting.py:0086         UNNAMED    no|     parameters loaded from                 :    Ag.xml
 pparser_exciting.py:0086         UNNAMED    no|     name                                   :    silver
 pparser_exciting.py:0086         UNNAMED    no|     nuclear charge                         :     -47.00000000
 pparser_exciting.py:0086         UNNAMED    no|     electronic charge                      :      47.00000000
 pparser_exciting.py:0086         UNNAMED    no|     atomic mass                            :  196631.69970000
 pparser_exciting.py:0082         UNNAMED start|     muffin-tin radius                      :       2.00000000
 pparser_exciting.py:0083         UNNAMED start|     # of radial points in muffin-tin       :     400
 pparser_exciting.py:0083         UNNAMED    no|
 pparser_exciting.py:0086         UNNAMED start|     atomic positions (lattice) :
 pparser_exciting.py:0086         UNNAMED start|       1 :   0.00000000  0.00000000  0.00000000
 pparser_exciting.py:0086         UNNAMED    no|
 pparser_exciting.py:0086         UNNAMED    no| Total number of atoms per unit cell        :       1
 pparser_exciting.py:0086         UNNAMED    no|
 pparser_exciting.py:0086         UNNAMED    no| Spin treatment                             :    spin-unpolarised
 pparser_exciting.py:0086         UNNAMED    no|
 pparser_exciting.py:0086         UNNAMED    no| Number of Bravais lattice symmetries       :      48
 pparser_exciting.py:0086         UNNAMED    no| Number of crystal symmetries               :      48
 pparser_exciting.py:0086         UNNAMED    no|
 pparser_exciting.py:0089         UNNAMED start| k-point grid                               :       4    4    4
 pparser_exciting.py:0091         UNNAMED start| Total number of k-points                   :       8
 pparser_exciting.py:0091         UNNAMED    no| k-point set is reduced with crystal symmetries
 pparser_exciting.py:0091         UNNAMED    no|
 pparser_exciting.py:0092         UNNAMED start| R^MT_min * |G+k|_max (rgkmax)              :       7.00000000
 pparser_exciting.py:0092         UNNAMED    no| Species with R^MT_min                      :       1 (Ag)
 pparser_exciting.py:0092         UNNAMED    no| Maximum |G+k| for APW functions            :       3.50000000
 pparser_exciting.py:0093         UNNAMED start| Maximum |G| for potential and density      :      12.00000000
 pparser_exciting.py:0093         UNNAMED    no|
 pparser_exciting.py:0094         UNNAMED start| G-vector grid sizes                        :      24    24    24
 pparser_exciting.py:0095         UNNAMED start| Total number of G-vectors                  :    3383
 pparser_exciting.py:0095         UNNAMED    no|
 pparser_exciting.py:0098         UNNAMED start| Maximum angular momentum used for
 pparser_exciting.py:0098         UNNAMED start|     APW functions                          :       8
 pparser_exciting.py:0098         UNNAMED    no|     computing H and O matrix elements      :       8
 pparser_exciting.py:0098         UNNAMED    no|     potential and density                  :       8
 pparser_exciting.py:0098         UNNAMED    no|     inner part of muffin-tin               :       2
 pparser_exciting.py:0098         UNNAMED    no|
 pparser_exciting.py:0100         UNNAMED start| Total nuclear charge                       :     -47.00000000
 pparser_exciting.py:0101         UNNAMED start| Total electronic charge                    :      47.00000000
 pparser_exciting.py:0102         UNNAMED start| Total core charge                          :      28.00000000
 pparser_exciting.py:0103         UNNAMED start| Total valence charge                       :      19.00000000
 pparser_exciting.py:0103         UNNAMED    no|
 pparser_exciting.py:0105         UNNAMED start| Number of empty states                     :       5
 pparser_exciting.py:0106         UNNAMED start| Total number of valence states             :      15
 pparser_exciting.py:0106         UNNAMED    no|
 pparser_exciting.py:0107         UNNAMED start| Maximum Hamiltonian size                   :     105
 pparser_exciting.py:0108         UNNAMED start| Maximum number of plane-waves              :      92
 pparser_exciting.py:0109         UNNAMED start| Total number of local-orbitals             :      13
 pparser_exciting.py:0109         UNNAMED    no|
 pparser_exciting.py:0109         UNNAMED    no| Exchange-correlation type                  :      20
 pparser_exciting.py:0109         UNNAMED    no|     Perdew-Burke-Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
 pparser_exciting.py:0109         UNNAMED    no|     Generalised gradient approximation (GGA)
 pparser_exciting.py:0109         UNNAMED    no|
 pparser_exciting.py:0110         UNNAMED start| Smearing scheme                            :    Gaussian
 pparser_exciting.py:0111         UNNAMED start| Smearing width                             :       0.00100000
 pparser_exciting.py:0111         UNNAMED    no|
 pparser_exciting.py:0112         UNNAMED start| Using multisecant Broyden potential mixing
 pparser_exciting.py:0112         UNNAMED    no|
 pparser_exciting.py:0112         UNNAMED    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0112           input   end|| Ending initialization                                                        +
 pparser_exciting.py:0112           input    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0112           input    no|
 pparser_exciting.py:0112           input    no|********************************************************************************
 pparser_exciting.py:0112           input    no|| Groundstate module started                                                   *
 pparser_exciting.py:0112           input    no|********************************************************************************
 pparser_exciting.py:0112           input    no| Output level for this task is set to normal
 pparser_exciting.py:0112           input    no|
 pparser_exciting.py:0112           input    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0172 ation iteration start|| Self-consistent loop started                                                 +
 pparser_exciting.py:0172 ation iteration    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0172 ation iteration    no| Density and potential initialised from atomic data
 pparser_exciting.py:0172 ation iteration    no|
 pparser_exciting.py:0172 ation iteration    no|
 pparser_exciting.py:0172 ation iteration    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0152       scfi totE start|| SCF iteration number :    1                                                  +
 pparser_exciting.py:0152       scfi totE    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0132         UNNAMED start| Total energy                               :     -5307.34855605
 pparser_exciting.py:0132         UNNAMED    no| _______________________________________________________________
 pparser_exciting.py:0133         UNNAMED start| Fermi energy                               :         0.43419082
 pparser_exciting.py:0134         UNNAMED start| Kinetic energy                             :      5570.19132001
 pparser_exciting.py:0135         UNNAMED start| Coulomb energy                             :    -10728.28522609
 pparser_exciting.py:0136         UNNAMED start| Exchange energy                            :      -146.73394853
 pparser_exciting.py:0137         UNNAMED start| Correlation energy                         :        -2.52070144
 pparser_exciting.py:0137         UNNAMED    no|
 pparser_exciting.py:0148         UNNAMED start| DOS at Fermi energy (states/Ha/cell)       :        94.47898939
 pparser_exciting.py:0148         UNNAMED    no|
 pparser_exciting.py:0148         UNNAMED    no| Electron charges :
 pparser_exciting.py:0148         UNNAMED    no|     core                                   :        28.00000000
 pparser_exciting.py:0150         UNNAMED start|     core leakage                           :         0.00000063
 pparser_exciting.py:0150         UNNAMED    no|     valence                                :        19.00000000
 pparser_exciting.py:0150         UNNAMED    no|     interstitial                           :         2.87454694
 pparser_exciting.py:0150         UNNAMED    no|     charge in muffin-tin spheres :
 pparser_exciting.py:0150         UNNAMED    no|                  atom     1    Ag          :        44.12545306
 pparser_exciting.py:0150         UNNAMED    no|     total charge in muffin-tins            :        44.12545306
 pparser_exciting.py:0150         UNNAMED    no|     total charge                           :        47.00000000
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no| Wall time (seconds)                        :         3.55
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0152       scfi totE start|| SCF iteration number :    2                                                  +
 pparser_exciting.py:0152       scfi totE    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0132         UNNAMED start| Total energy                               :     -5313.90710687
 pparser_exciting.py:0132         UNNAMED    no| _______________________________________________________________
 pparser_exciting.py:0133         UNNAMED start| Fermi energy                               :         0.41345433
 pparser_exciting.py:0134         UNNAMED start| Kinetic energy                             :      5566.33648372
 pparser_exciting.py:0135         UNNAMED start| Coulomb energy                             :    -10730.81494423
 pparser_exciting.py:0136         UNNAMED start| Exchange energy                            :      -146.90719387
 pparser_exciting.py:0137         UNNAMED start| Correlation energy                         :        -2.52145248
 pparser_exciting.py:0137         UNNAMED    no|
 pparser_exciting.py:0148         UNNAMED start| DOS at Fermi energy (states/Ha/cell)       :        94.47898939
 pparser_exciting.py:0148         UNNAMED    no|
 pparser_exciting.py:0148         UNNAMED    no| Electron charges :
 pparser_exciting.py:0148         UNNAMED    no|     core                                   :        28.00000000
 pparser_exciting.py:0150         UNNAMED start|     core leakage                           :         0.00000061
 pparser_exciting.py:0150         UNNAMED    no|     valence                                :        19.00000000
 pparser_exciting.py:0150         UNNAMED    no|     interstitial                           :         2.76109845
 pparser_exciting.py:0150         UNNAMED    no|     charge in muffin-tin spheres :
 pparser_exciting.py:0150         UNNAMED    no|                  atom     1    Ag          :        44.23890155
 pparser_exciting.py:0150         UNNAMED    no|     total charge in muffin-tins            :        44.23890155
 pparser_exciting.py:0150         UNNAMED    no|     total charge                           :        47.00000000
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no| Wall time (seconds)                        :         5.32
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no| RMS change in effective potential (target) :  0.953020E-01  ( 0.100000E-05)
 pparser_exciting.py:0150         UNNAMED    no| Absolute change in total energy   (target) :   6.55855      ( 0.100000E-05)
 pparser_exciting.py:0150         UNNAMED    no| Charge distance                   (target) :  0.585737E-02  ( 0.100000E-04)
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0152       scfi totE start|| SCF iteration number :    3                                                  +
 pparser_exciting.py:0152       scfi totE    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0132         UNNAMED start| Total energy                               :     -5315.97055490
 pparser_exciting.py:0132         UNNAMED    no| _______________________________________________________________
 pparser_exciting.py:0133         UNNAMED start| Fermi energy                               :         0.40060826
 pparser_exciting.py:0134         UNNAMED start| Kinetic energy                             :      5564.88841930
 pparser_exciting.py:0135         UNNAMED start| Coulomb energy                             :    -10731.38212646
 pparser_exciting.py:0136         UNNAMED start| Exchange energy                            :      -146.95519086
 pparser_exciting.py:0137         UNNAMED start| Correlation energy                         :        -2.52165687
 pparser_exciting.py:0137         UNNAMED    no|
 pparser_exciting.py:0148         UNNAMED start| DOS at Fermi energy (states/Ha/cell)       :        94.47898937
 pparser_exciting.py:0148         UNNAMED    no|
 pparser_exciting.py:0148         UNNAMED    no| Electron charges :
 pparser_exciting.py:0148         UNNAMED    no|     core                                   :        28.00000000
 pparser_exciting.py:0150         UNNAMED start|     core leakage                           :         0.00000061
 pparser_exciting.py:0150         UNNAMED    no|     valence                                :        19.00000000
 pparser_exciting.py:0150         UNNAMED    no|     interstitial                           :         2.72611259
 pparser_exciting.py:0150         UNNAMED    no|     charge in muffin-tin spheres :
 pparser_exciting.py:0150         UNNAMED    no|                  atom     1    Ag          :        44.27388741
 pparser_exciting.py:0150         UNNAMED    no|     total charge in muffin-tins            :        44.27388741
 pparser_exciting.py:0150         UNNAMED    no|     total charge                           :        47.00000000
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no| Wall time (seconds)                        :         7.09
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no| RMS change in effective potential (target) :  0.727740E-01  ( 0.100000E-05)
 pparser_exciting.py:0150         UNNAMED    no| Absolute change in total energy   (target) :   2.06345      ( 0.100000E-05)
 pparser_exciting.py:0150         UNNAMED    no| Charge distance                   (target) :  0.178135E-02  ( 0.100000E-04)
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0152       scfi totE start|| SCF iteration number :    4                                                  +
 pparser_exciting.py:0152       scfi totE    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0132         UNNAMED start| Total energy                               :     -5316.38701749
 pparser_exciting.py:0132         UNNAMED    no| _______________________________________________________________
 pparser_exciting.py:0133         UNNAMED start| Fermi energy                               :         0.37228631
 pparser_exciting.py:0134         UNNAMED start| Kinetic energy                             :      5563.84832008
 pparser_exciting.py:0135         UNNAMED start| Coulomb energy                             :    -10730.77915074
 pparser_exciting.py:0136         UNNAMED start| Exchange energy                            :      -146.93478610
 pparser_exciting.py:0137         UNNAMED start| Correlation energy                         :        -2.52140072
 pparser_exciting.py:0137         UNNAMED    no|
 pparser_exciting.py:0148         UNNAMED start| DOS at Fermi energy (states/Ha/cell)       :        94.47898903
 pparser_exciting.py:0148         UNNAMED    no|
 pparser_exciting.py:0148         UNNAMED    no| Electron charges :
 pparser_exciting.py:0148         UNNAMED    no|     core                                   :        28.00000000
 pparser_exciting.py:0150         UNNAMED start|     core leakage                           :         0.00000062
 pparser_exciting.py:0150         UNNAMED    no|     valence                                :        19.00000000
 pparser_exciting.py:0150         UNNAMED    no|     interstitial                           :         2.72911866
 pparser_exciting.py:0150         UNNAMED    no|     charge in muffin-tin spheres :
 pparser_exciting.py:0150         UNNAMED    no|                  atom     1    Ag          :        44.27088134
 pparser_exciting.py:0150         UNNAMED    no|     total charge in muffin-tins            :        44.27088134
 pparser_exciting.py:0150         UNNAMED    no|     total charge                           :        47.00000000
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no| Wall time (seconds)                        :         8.84
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no| RMS change in effective potential (target) :  0.773691E-02  ( 0.100000E-05)
 pparser_exciting.py:0150         UNNAMED    no| Absolute change in total energy   (target) :  0.416463      ( 0.100000E-05)
 pparser_exciting.py:0150         UNNAMED    no| Charge distance                   (target) :  0.518747E-03  ( 0.100000E-04)
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0152       scfi totE start|| SCF iteration number :    5                                                  +
 pparser_exciting.py:0152       scfi totE    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0132         UNNAMED start| Total energy                               :     -5317.59994092
 pparser_exciting.py:0132         UNNAMED    no| _______________________________________________________________
 pparser_exciting.py:0133         UNNAMED start| Fermi energy                               :         0.37036456
 pparser_exciting.py:0134         UNNAMED start| Kinetic energy                             :      5563.11540498
 pparser_exciting.py:0135         UNNAMED start| Coulomb energy                             :    -10731.22331385
 pparser_exciting.py:0136         UNNAMED start| Exchange energy                            :      -146.97042622
 pparser_exciting.py:0137         UNNAMED start| Correlation energy                         :        -2.52160583
 pparser_exciting.py:0137         UNNAMED    no|
 pparser_exciting.py:0148         UNNAMED start| DOS at Fermi energy (states/Ha/cell)       :        94.47898915
 pparser_exciting.py:0148         UNNAMED    no|
 pparser_exciting.py:0148         UNNAMED    no| Electron charges :
 pparser_exciting.py:0148         UNNAMED    no|     core                                   :        28.00000000
 pparser_exciting.py:0150         UNNAMED start|     core leakage                           :         0.00000061
 pparser_exciting.py:0150         UNNAMED    no|     valence                                :        19.00000000
 pparser_exciting.py:0150         UNNAMED    no|     interstitial                           :         2.70448897
 pparser_exciting.py:0150         UNNAMED    no|     charge in muffin-tin spheres :
 pparser_exciting.py:0150         UNNAMED    no|                  atom     1    Ag          :        44.29551103
 pparser_exciting.py:0150         UNNAMED    no|     total charge in muffin-tins            :        44.29551103
 pparser_exciting.py:0150         UNNAMED    no|     total charge                           :        47.00000000
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no| Wall time (seconds)                        :        10.58
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no| RMS change in effective potential (target) :  0.292299E-02  ( 0.100000E-05)
 pparser_exciting.py:0150         UNNAMED    no| Absolute change in total energy   (target) :   1.21292      ( 0.100000E-05)
 pparser_exciting.py:0150         UNNAMED    no| Charge distance                   (target) :  0.128470E-02  ( 0.100000E-04)
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0152       scfi totE start|| SCF iteration number :    6                                                  +
 pparser_exciting.py:0152       scfi totE    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0132         UNNAMED start| Total energy                               :     -5317.26163104
 pparser_exciting.py:0132         UNNAMED    no| _______________________________________________________________
 pparser_exciting.py:0133         UNNAMED start| Fermi energy                               :         0.37086364
 pparser_exciting.py:0134         UNNAMED start| Kinetic energy                             :      5563.32087847
 pparser_exciting.py:0135         UNNAMED start| Coulomb energy                             :    -10731.10047424
 pparser_exciting.py:0136         UNNAMED start| Exchange energy                            :      -146.96048901
 pparser_exciting.py:0137         UNNAMED start| Correlation energy                         :        -2.52154626
 pparser_exciting.py:0137         UNNAMED    no|
 pparser_exciting.py:0148         UNNAMED start| DOS at Fermi energy (states/Ha/cell)       :        94.47898922
 pparser_exciting.py:0148         UNNAMED    no|
 pparser_exciting.py:0148         UNNAMED    no| Electron charges :
 pparser_exciting.py:0148         UNNAMED    no|     core                                   :        28.00000000
 pparser_exciting.py:0150         UNNAMED start|     core leakage                           :         0.00000061
 pparser_exciting.py:0150         UNNAMED    no|     valence                                :        19.00000000
 pparser_exciting.py:0150         UNNAMED    no|     interstitial                           :         2.71134176
 pparser_exciting.py:0150         UNNAMED    no|     charge in muffin-tin spheres :
 pparser_exciting.py:0150         UNNAMED    no|                  atom     1    Ag          :        44.28865824
 pparser_exciting.py:0150         UNNAMED    no|     total charge in muffin-tins            :        44.28865824
 pparser_exciting.py:0150         UNNAMED    no|     total charge                           :        47.00000000
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no| Wall time (seconds)                        :        12.33
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no| RMS change in effective potential (target) :  0.493285E-04  ( 0.100000E-05)
 pparser_exciting.py:0150         UNNAMED    no| Absolute change in total energy   (target) :  0.338310      ( 0.100000E-05)
 pparser_exciting.py:0150         UNNAMED    no| Charge distance                   (target) :  0.360568E-03  ( 0.100000E-04)
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0152       scfi totE start|| SCF iteration number :    7                                                  +
 pparser_exciting.py:0152       scfi totE    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0132         UNNAMED start| Total energy                               :     -5317.26791647
 pparser_exciting.py:0132         UNNAMED    no| _______________________________________________________________
 pparser_exciting.py:0133         UNNAMED start| Fermi energy                               :         0.37085534
 pparser_exciting.py:0134         UNNAMED start| Kinetic energy                             :      5563.31718613
 pparser_exciting.py:0135         UNNAMED start| Coulomb energy                             :    -10731.10288034
 pparser_exciting.py:0136         UNNAMED start| Exchange energy                            :      -146.96067521
 pparser_exciting.py:0137         UNNAMED start| Correlation energy                         :        -2.52154705
 pparser_exciting.py:0137         UNNAMED    no|
 pparser_exciting.py:0148         UNNAMED start| DOS at Fermi energy (states/Ha/cell)       :        94.47898932
 pparser_exciting.py:0148         UNNAMED    no|
 pparser_exciting.py:0148         UNNAMED    no| Electron charges :
 pparser_exciting.py:0148         UNNAMED    no|     core                                   :        28.00000000
 pparser_exciting.py:0150         UNNAMED start|     core leakage                           :         0.00000061
 pparser_exciting.py:0150         UNNAMED    no|     valence                                :        19.00000000
 pparser_exciting.py:0150         UNNAMED    no|     interstitial                           :         2.71121859
 pparser_exciting.py:0150         UNNAMED    no|     charge in muffin-tin spheres :
 pparser_exciting.py:0150         UNNAMED    no|                  atom     1    Ag          :        44.28878141
 pparser_exciting.py:0150         UNNAMED    no|     total charge in muffin-tins            :        44.28878141
 pparser_exciting.py:0150         UNNAMED    no|     total charge                           :        47.00000000
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no| Wall time (seconds)                        :        14.09
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no| RMS change in effective potential (target) :  0.624451E-05  ( 0.100000E-05)
 pparser_exciting.py:0150         UNNAMED    no| Absolute change in total energy   (target) :  0.628542E-02  ( 0.100000E-05)
 pparser_exciting.py:0150         UNNAMED    no| Charge distance                   (target) :  0.620255E-05  ( 0.100000E-04)
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0152       scfi totE start|| SCF iteration number :    8                                                  +
 pparser_exciting.py:0152       scfi totE    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0132         UNNAMED start| Total energy                               :     -5317.26750374
 pparser_exciting.py:0132         UNNAMED    no| _______________________________________________________________
 pparser_exciting.py:0133         UNNAMED start| Fermi energy                               :         0.37085556
 pparser_exciting.py:0134         UNNAMED start| Kinetic energy                             :      5563.31734948
 pparser_exciting.py:0135         UNNAMED start| Coulomb energy                             :    -10731.10263944
 pparser_exciting.py:0136         UNNAMED start| Exchange energy                            :      -146.96066682
 pparser_exciting.py:0137         UNNAMED start| Correlation energy                         :        -2.52154696
 pparser_exciting.py:0137         UNNAMED    no|
 pparser_exciting.py:0148         UNNAMED start| DOS at Fermi energy (states/Ha/cell)       :        94.47898941
 pparser_exciting.py:0148         UNNAMED    no|
 pparser_exciting.py:0148         UNNAMED    no| Electron charges :
 pparser_exciting.py:0148         UNNAMED    no|     core                                   :        28.00000000
 pparser_exciting.py:0150         UNNAMED start|     core leakage                           :         0.00000061
 pparser_exciting.py:0150         UNNAMED    no|     valence                                :        19.00000000
 pparser_exciting.py:0150         UNNAMED    no|     interstitial                           :         2.71121830
 pparser_exciting.py:0150         UNNAMED    no|     charge in muffin-tin spheres :
 pparser_exciting.py:0150         UNNAMED    no|                  atom     1    Ag          :        44.28878170
 pparser_exciting.py:0150         UNNAMED    no|     total charge in muffin-tins            :        44.28878170
 pparser_exciting.py:0150         UNNAMED    no|     total charge                           :        47.00000000
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no| Wall time (seconds)                        :        15.84
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no| RMS change in effective potential (target) :  0.216915E-05  ( 0.100000E-05)
 pparser_exciting.py:0150         UNNAMED    no| Absolute change in total energy   (target) :  0.412723E-03  ( 0.100000E-05)
 pparser_exciting.py:0150         UNNAMED    no| Charge distance                   (target) :  0.206674E-06  ( 0.100000E-04)
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0152       scfi totE start|| SCF iteration number :    9                                                  +
 pparser_exciting.py:0152       scfi totE    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0132         UNNAMED start| Total energy                               :     -5317.26724651
 pparser_exciting.py:0132         UNNAMED    no| _______________________________________________________________
 pparser_exciting.py:0133         UNNAMED start| Fermi energy                               :         0.37085604
 pparser_exciting.py:0134         UNNAMED start| Kinetic energy                             :      5563.31749341
 pparser_exciting.py:0135         UNNAMED start| Coulomb energy                             :    -10731.10253425
 pparser_exciting.py:0136         UNNAMED start| Exchange energy                            :      -146.96065874
 pparser_exciting.py:0137         UNNAMED start| Correlation energy                         :        -2.52154693
 pparser_exciting.py:0137         UNNAMED    no|
 pparser_exciting.py:0148         UNNAMED start| DOS at Fermi energy (states/Ha/cell)       :        94.47898941
 pparser_exciting.py:0148         UNNAMED    no|
 pparser_exciting.py:0148         UNNAMED    no| Electron charges :
 pparser_exciting.py:0148         UNNAMED    no|     core                                   :        28.00000000
 pparser_exciting.py:0150         UNNAMED start|     core leakage                           :         0.00000061
 pparser_exciting.py:0150         UNNAMED    no|     valence                                :        19.00000000
 pparser_exciting.py:0150         UNNAMED    no|     interstitial                           :         2.71122431
 pparser_exciting.py:0150         UNNAMED    no|     charge in muffin-tin spheres :
 pparser_exciting.py:0150         UNNAMED    no|                  atom     1    Ag          :        44.28877569
 pparser_exciting.py:0150         UNNAMED    no|     total charge in muffin-tins            :        44.28877569
 pparser_exciting.py:0150         UNNAMED    no|     total charge                           :        47.00000000
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no| Wall time (seconds)                        :        17.58
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no| RMS change in effective potential (target) :  0.169375E-06  ( 0.100000E-05)
 pparser_exciting.py:0150         UNNAMED    no| Absolute change in total energy   (target) :  0.257229E-03  ( 0.100000E-05)
 pparser_exciting.py:0150         UNNAMED    no| Charge distance                   (target) :  0.290302E-06  ( 0.100000E-04)
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0152       scfi totE start|| SCF iteration number :   10                                                  +
 pparser_exciting.py:0152       scfi totE    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0132         UNNAMED start| Total energy                               :     -5317.26725951
 pparser_exciting.py:0132         UNNAMED    no| _______________________________________________________________
 pparser_exciting.py:0133         UNNAMED start| Fermi energy                               :         0.37085603
 pparser_exciting.py:0134         UNNAMED start| Kinetic energy                             :      5563.31748769
 pparser_exciting.py:0135         UNNAMED start| Coulomb energy                             :    -10731.10254112
 pparser_exciting.py:0136         UNNAMED start| Exchange energy                            :      -146.96065913
 pparser_exciting.py:0137         UNNAMED start| Correlation energy                         :        -2.52154693
 pparser_exciting.py:0137         UNNAMED    no|
 pparser_exciting.py:0148         UNNAMED start| DOS at Fermi energy (states/Ha/cell)       :        94.47898911
 pparser_exciting.py:0148         UNNAMED    no|
 pparser_exciting.py:0148         UNNAMED    no| Electron charges :
 pparser_exciting.py:0148         UNNAMED    no|     core                                   :        28.00000000
 pparser_exciting.py:0150         UNNAMED start|     core leakage                           :         0.00000061
 pparser_exciting.py:0150         UNNAMED    no|     valence                                :        19.00000000
 pparser_exciting.py:0150         UNNAMED    no|     interstitial                           :         2.71122406
 pparser_exciting.py:0150         UNNAMED    no|     charge in muffin-tin spheres :
 pparser_exciting.py:0150         UNNAMED    no|                  atom     1    Ag          :        44.28877594
 pparser_exciting.py:0150         UNNAMED    no|     total charge in muffin-tins            :        44.28877594
 pparser_exciting.py:0150         UNNAMED    no|     total charge                           :        47.00000000
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no| Wall time (seconds)                        :        19.33
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no| RMS change in effective potential (target) :  0.184103E-07  ( 0.100000E-05)
 pparser_exciting.py:0150         UNNAMED    no| Absolute change in total energy   (target) :  0.129928E-04  ( 0.100000E-05)
 pparser_exciting.py:0150         UNNAMED    no| Charge distance                   (target) :  0.131358E-07  ( 0.100000E-04)
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0152       scfi totE start|| SCF iteration number :   11                                                  +
 pparser_exciting.py:0152       scfi totE    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0132         UNNAMED start| Total energy                               :     -5317.26726114
 pparser_exciting.py:0132         UNNAMED    no| _______________________________________________________________
 pparser_exciting.py:0133         UNNAMED start| Fermi energy                               :         0.37085603
 pparser_exciting.py:0134         UNNAMED start| Kinetic energy                             :      5563.31748712
 pparser_exciting.py:0135         UNNAMED start| Coulomb energy                             :    -10731.10254215
 pparser_exciting.py:0136         UNNAMED start| Exchange energy                            :      -146.96065917
 pparser_exciting.py:0137         UNNAMED start| Correlation energy                         :        -2.52154693
 pparser_exciting.py:0137         UNNAMED    no|
 pparser_exciting.py:0148         UNNAMED start| DOS at Fermi energy (states/Ha/cell)       :        94.47898936
 pparser_exciting.py:0148         UNNAMED    no|
 pparser_exciting.py:0148         UNNAMED    no| Electron charges :
 pparser_exciting.py:0148         UNNAMED    no|     core                                   :        28.00000000
 pparser_exciting.py:0150         UNNAMED start|     core leakage                           :         0.00000061
 pparser_exciting.py:0150         UNNAMED    no|     valence                                :        19.00000000
 pparser_exciting.py:0150         UNNAMED    no|     interstitial                           :         2.71122406
 pparser_exciting.py:0150         UNNAMED    no|     charge in muffin-tin spheres :
 pparser_exciting.py:0150         UNNAMED    no|                  atom     1    Ag          :        44.28877594
 pparser_exciting.py:0150         UNNAMED    no|     total charge in muffin-tins            :        44.28877594
 pparser_exciting.py:0150         UNNAMED    no|     total charge                           :        47.00000000
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no| Wall time (seconds)                        :        21.09
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no| RMS change in effective potential (target) :  0.526217E-09  ( 0.100000E-05)
 pparser_exciting.py:0150         UNNAMED    no| Absolute change in total energy   (target) :  0.163122E-05  ( 0.100000E-05)
 pparser_exciting.py:0150         UNNAMED    no| Charge distance                   (target) :  0.721080E-09  ( 0.100000E-04)
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0152       scfi totE start|| SCF iteration number :   12                                                  +
 pparser_exciting.py:0152       scfi totE    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0132         UNNAMED start| Total energy                               :     -5317.26726119
 pparser_exciting.py:0132         UNNAMED    no| _______________________________________________________________
 pparser_exciting.py:0133         UNNAMED start| Fermi energy                               :         0.37085603
 pparser_exciting.py:0134         UNNAMED start| Kinetic energy                             :      5563.31748707
 pparser_exciting.py:0135         UNNAMED start| Coulomb energy                             :    -10731.10254216
 pparser_exciting.py:0136         UNNAMED start| Exchange energy                            :      -146.96065917
 pparser_exciting.py:0137         UNNAMED start| Correlation energy                         :        -2.52154693
 pparser_exciting.py:0137         UNNAMED    no|
 pparser_exciting.py:0148         UNNAMED start| DOS at Fermi energy (states/Ha/cell)       :        94.47898900
 pparser_exciting.py:0148         UNNAMED    no|
 pparser_exciting.py:0148         UNNAMED    no| Electron charges :
 pparser_exciting.py:0148         UNNAMED    no|     core                                   :        28.00000000
 pparser_exciting.py:0150         UNNAMED start|     core leakage                           :         0.00000061
 pparser_exciting.py:0150         UNNAMED    no|     valence                                :        19.00000000
 pparser_exciting.py:0150         UNNAMED    no|     interstitial                           :         2.71122405
 pparser_exciting.py:0150         UNNAMED    no|     charge in muffin-tin spheres :
 pparser_exciting.py:0150         UNNAMED    no|                  atom     1    Ag          :        44.28877595
 pparser_exciting.py:0150         UNNAMED    no|     total charge in muffin-tins            :        44.28877595
 pparser_exciting.py:0150         UNNAMED    no|     total charge                           :        47.00000000
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no| Wall time (seconds)                        :        22.91
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no| RMS change in effective potential (target) :  0.102269E-09  ( 0.100000E-05)
 pparser_exciting.py:0150         UNNAMED    no| Absolute change in total energy   (target) :  0.573746E-07  ( 0.100000E-05)
 pparser_exciting.py:0150         UNNAMED    no| Charge distance                   (target) :  0.858780E-10  ( 0.100000E-04)
 pparser_exciting.py:0150         UNNAMED    no|
 pparser_exciting.py:0150         UNNAMED    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0172 inal_quantities start|| Convergence targets achieved. Performing final SCF iteration                 +
 pparser_exciting.py:0172 inal_quantities    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0158         UNNAMED start| Total energy                               :     -5317.26726118
 pparser_exciting.py:0158         UNNAMED    no| _______________________________________________________________
 pparser_exciting.py:0159         UNNAMED start| Fermi energy                               :         0.37085603
 pparser_exciting.py:0160         UNNAMED start| Kinetic energy                             :      5563.31748708
 pparser_exciting.py:0161         UNNAMED start| Coulomb energy                             :    -10731.10254216
 pparser_exciting.py:0162         UNNAMED start| Exchange energy                            :      -146.96065917
 pparser_exciting.py:0163         UNNAMED start| Correlation energy                         :        -2.52154693
 pparser_exciting.py:0163         UNNAMED    no|
 pparser_exciting.py:0163         UNNAMED    no| DOS at Fermi energy (states/Ha/cell)       :        94.47898904
 pparser_exciting.py:0163         UNNAMED    no|
 pparser_exciting.py:0163         UNNAMED    no| Electron charges :
 pparser_exciting.py:0163         UNNAMED    no|     core                                   :        28.00000000
 pparser_exciting.py:0163         UNNAMED    no|     core leakage                           :         0.00000061
 pparser_exciting.py:0163         UNNAMED    no|     valence                                :        19.00000000
 pparser_exciting.py:0163         UNNAMED    no|     interstitial                           :         2.71122405
 pparser_exciting.py:0163         UNNAMED    no|     charge in muffin-tin spheres :
 pparser_exciting.py:0163         UNNAMED    no|                  atom     1    Ag          :        44.28877595
 pparser_exciting.py:0163         UNNAMED    no|     total charge in muffin-tins            :        44.28877595
 pparser_exciting.py:0163         UNNAMED    no|     total charge                           :        47.00000000
 pparser_exciting.py:0163         UNNAMED    no|
 pparser_exciting.py:0163         UNNAMED    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0172 inal_quantities   end|| Self-consistent loop stopped                                                 +
 pparser_exciting.py:0172 inal_quantities    no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 pparser_exciting.py:0172 inal_quantities    no| STATE.OUT is written
 pparser_exciting.py:0172 inal_quantities    no|
 pparser_exciting.py:0172 inal_quantities    no|********************************************************************************
 pparser_exciting.py:0172 inal_quantities    no|| Groundstate module stopped                                                   *
 pparser_exciting.py:0172 inal_quantities    no|********************************************************************************
 pparser_exciting.py:0172 inal_quantities    no|
 pparser_exciting.py:0172 inal_quantities    no| Total time spent (seconds)                 :        22.40
 pparser_exciting.py:0172 inal_quantities    no|
 pparser_exciting.py:0172 inal_quantities    no|================================================================================
 pparser_exciting.py:0172 inal_quantities    no|| EXCITING BORON-10 stopped                                                    =
 pparser_exciting.py:0172 inal_quantities    no|================================================================================