# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120851
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   1027.7480994414193     
 Born           1   2.3645119421184087E-002
 Born           2   3.6701482808197759E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   1025.2534212924350     
 Born           1   2.3466385099677144E-002
 Born           2   3.6352202586179576E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   1020.0586901630378     
 Born           1   2.3098839191391662E-002
 Born           2   3.5655114176511592E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48979713817205839,0.27856887218640025)
 Born           0   1013.1499116999690     
 Born           1   2.2954212163552291E-002
 Born           2   3.5442894075400592E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44707332705979380,0.27856887218640025)
 Born           0   992.58535371753112     
 Born           1   2.2934236538275678E-002
 Born           2   3.5660957452962075E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.37353917732101127,0.27856887218640025)
 Born           0   958.79832274384114     
 Born           1   2.2958268620671234E-002
 Born           2   3.6152390693529627E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.27463053131304582,0.27856887218640025)
 Born           0   916.58556361149954     
 Born           1   2.3124874801305748E-002
 Born           2   3.7086988555384168E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.15768071159367930,0.27856887218640025)
 Born           0   871.38703275912860     
 Born           1   2.3561900523725966E-002
 Born           2   3.8699465476505596E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-3.13627475793932797E-002,0.27856887218640025)
 Born           0   827.42761986156222     
 Born           1   2.4382763196634263E-002
 Born           2   4.1224869057767736E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10         (9.49552164348927419E-002,0.27856887218640025)
 Born           0   784.27279747524221     
 Born           1   2.5541602693509070E-002
 Born           2   4.4638908403795730E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.21190503615425921,0.27856887218640025)
 Born           0   732.59864924672672     
 Born           1   2.6523809596882272E-002
 Born           2   4.8025237180084358E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.31081368216222471,0.27856887218640025)
 Born           0   661.08396825922421     
 Born           1   2.6345660288158369E-002
 Born           2   4.9370490931162418E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.38434783190100730,0.27856887218640025)
 Born           0   582.53268531604601     
 Born           1   2.4840655515695122E-002
 Born           2   4.7906177760129084E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.42707164301327177,0.27856887218640025)
 Born           0   529.01208006536967     
 Born           1   2.3310848718834976E-002
 Born           2   4.5776113516156737E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.45952746303754055,0.27856887218640025)
 Born           0   487.13128964739298     
 Born           1   2.1874603627984872E-002
 Born           2   4.3582076249611595E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.53585609215327734,0.27856887218640025)
 Born           0   396.12264672883543     
 Born           1   1.7977501152864447E-002
 Born           2   3.7159018321619925E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.61052575810638710,0.27856887218640025)
 Born           0   330.35955252472064     
 Born           1   1.4164203822088951E-002
 Born           2   3.0472098997884067E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.62728427484121341,0.25867109560165735)
 Born           0   309.64720697133424     
 Born           1   1.3769733820404433E-002
 Born           2   3.0186484189448130E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.62728427484121341,0.21887554243217161)
 Born           0   286.56816842492748     
 Born           1   1.4663499850682323E-002
 Born           2   3.2708688855687647E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.62728427484121341,0.17907998926268587)
 Born           0   257.10555495370483     
 Born           1   1.5683177754129005E-002
 Born           2   3.5527259473948276E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.62728427484121341,0.13928443609320013)
 Born           0   222.54032084672681     
 Born           1   1.6799710808016236E-002
 Born           2   3.8556681456802135E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.62728427484121341,9.94888829237143696E-002)
 Born           0   223.07693160279683     
 Born           1   1.7935759250244664E-002
 Born           2   4.1588354889089675E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.62728427484121341,5.96933297542286273E-002)
 Born           0   223.78743981509109     
 Born           1   1.8947701215574302E-002
 Born           2   4.4247268786791901E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.62728427484121341,1.98977765847428746E-002)
 Born           0   224.67818475630963     
 Born           1   1.9637330668475259E-002
 Born           2   4.6024765704952994E-005
           0 start tbref e-loop
TBREF: GREF for energy:    1   -0.50000000    0.03139518
TBREF: GREF for energy:    2   -0.50000000    0.13928444
TBREF: GREF for energy:    3   -0.50000000    0.24717370
TBREF: GREF for energy:    4   -0.48979714    0.27856887
TBREF: GREF for energy:    5   -0.44707333    0.27856887
TBREF: GREF for energy:    6   -0.37353918    0.27856887
TBREF: GREF for energy:    7   -0.27463053    0.27856887
TBREF: GREF for energy:    8   -0.15768071    0.27856887
TBREF: GREF for energy:    9   -0.03136275    0.27856887
TBREF: GREF for energy:   10    0.09495522    0.27856887
TBREF: GREF for energy:   11    0.21190504    0.27856887
TBREF: GREF for energy:   12    0.31081368    0.27856887
TBREF: GREF for energy:   13    0.38434783    0.27856887
TBREF: GREF for energy:   14    0.42707164    0.27856887
TBREF: GREF for energy:   15    0.45952746    0.27856887
TBREF: GREF for energy:   16    0.53585609    0.27856887
TBREF: GREF for energy:   17    0.61052576    0.27856887
TBREF: GREF for energy:   18    0.62728427    0.25867110
TBREF: GREF for energy:   19    0.62728427    0.21887554
TBREF: GREF for energy:   20    0.62728427    0.17907999
TBREF: GREF for energy:   21    0.62728427    0.13928444
TBREF: GREF for energy:   22    0.62728427    0.09948888
TBREF: GREF for energy:   23    0.62728427    0.05969333
TBREF: GREF for energy:   24    0.62728427    0.01989778
===============================================================================
                              < KKR1a finished >
===============================================================================

===============================================================================
      Inversion algorithm used : FULL MATRIX                        
===============================================================================
 ************ IE =   1 ENERGY =  -0.500000   0.031395 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   2 ENERGY =  -0.500000   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =   3 ENERGY =  -0.500000   0.247174 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   4 ENERGY =  -0.489797   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.447073   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.373539   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.274631   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.157681   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.031363   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.094955   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.211905   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.310814   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.384348   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.427072   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.459527   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.535856   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.610526   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.627284   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.627284   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.627284   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.627284   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.627284   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.627284   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.627284   0.019898 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
 energy           1       (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   1027.7480994414193     
 Born           1   2.3645119421184087E-002
 Born           2   3.6701482808197759E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   1025.2534212924350     
 Born           1   2.3466385099677144E-002
 Born           2   3.6352202586179576E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   1020.0586901630378     
 Born           1   2.3098839191391662E-002
 Born           2   3.5655114176511592E-005
 energy           4            (-0.48979713817205839,0.27856887218640025)
 Born           0   1013.1499116999690     
 Born           1   2.2954212163552291E-002
 Born           2   3.5442894075400592E-005
 energy           5            (-0.44707332705979380,0.27856887218640025)
 Born           0   992.58535371753112     
 Born           1   2.2934236538275678E-002
 Born           2   3.5660957452962075E-005
 energy           6            (-0.37353917732101127,0.27856887218640025)
 Born           0   958.79832274384114     
 Born           1   2.2958268620671234E-002
 Born           2   3.6152390693529627E-005
 energy           7            (-0.27463053131304582,0.27856887218640025)
 Born           0   916.58556361149954     
 Born           1   2.3124874801305748E-002
 Born           2   3.7086988555384168E-005
 energy           8            (-0.15768071159367930,0.27856887218640025)
 Born           0   871.38703275912860     
 Born           1   2.3561900523725966E-002
 Born           2   3.8699465476505596E-005
 energy           9       (-3.13627475793932797E-002,0.27856887218640025)
 Born           0   827.42761986156222     
 Born           1   2.4382763196634263E-002
 Born           2   4.1224869057767736E-005
 energy          10        (9.49552164348927419E-002,0.27856887218640025)
 Born           0   784.27279747524221     
 Born           1   2.5541602693509070E-002
 Born           2   4.4638908403795730E-005
 energy          11             (0.21190503615425921,0.27856887218640025)
 Born           0   732.59864924672672     
 Born           1   2.6523809596882272E-002
 Born           2   4.8025237180084358E-005
 energy          12             (0.31081368216222471,0.27856887218640025)
 Born           0   661.08396825922421     
 Born           1   2.6345660288158369E-002
 Born           2   4.9370490931162418E-005
 energy          13             (0.38434783190100730,0.27856887218640025)
 Born           0   582.53268531604601     
 Born           1   2.4840655515695122E-002
 Born           2   4.7906177760129084E-005
 energy          14             (0.42707164301327177,0.27856887218640025)
 Born           0   529.01208006536967     
 Born           1   2.3310848718834976E-002
 Born           2   4.5776113516156737E-005
 energy          15             (0.45952746303754055,0.27856887218640025)
 Born           0   487.13128964739298     
 Born           1   2.1874603627984872E-002
 Born           2   4.3582076249611595E-005
 energy          16             (0.53585609215327734,0.27856887218640025)
 Born           0   396.12264672883543     
 Born           1   1.7977501152864447E-002
 Born           2   3.7159018321619925E-005
 energy          17             (0.61052575810638710,0.27856887218640025)
 Born           0   330.35955252472064     
 Born           1   1.4164203822088951E-002
 Born           2   3.0472098997884067E-005
 energy          18             (0.62728427484121341,0.25867109560165735)
 Born           0   309.64720697133424     
 Born           1   1.3769733820404433E-002
 Born           2   3.0186484189448130E-005
 energy          19             (0.62728427484121341,0.21887554243217161)
 Born           0   286.56816842492748     
 Born           1   1.4663499850682323E-002
 Born           2   3.2708688855687647E-005
 energy          20             (0.62728427484121341,0.17907998926268587)
 Born           0   257.10555495370483     
 Born           1   1.5683177754129005E-002
 Born           2   3.5527259473948276E-005
 energy          21             (0.62728427484121341,0.13928443609320013)
 Born           0   222.54032084672681     
 Born           1   1.6799710808016236E-002
 Born           2   3.8556681456802135E-005
 energy          22        (0.62728427484121341,9.94888829237143696E-002)
 Born           0   223.07693160279683     
 Born           1   1.7935759250244664E-002
 Born           2   4.1588354889089675E-005
 energy          23        (0.62728427484121341,5.96933297542286273E-002)
 Born           0   223.78743981509109     
 Born           1   1.8947701215574302E-002
 Born           2   4.4247268786791901E-005
 energy          24        (0.62728427484121341,1.98977765847428746E-002)
 Born           0   224.67818475630963     
 Born           1   1.9637330668475259E-002
 Born           2   4.6024765704952994E-005

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.70375617
          p =  0.73213897
          d =  9.56417161
          ns  -0.00247604
          -------------------
          TOT 10.99759071

############################################

 Sum of valence charges of atoms (local summation)   10.997590707361658     

##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000

##############################################################################

===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :   7 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.997591

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.002409

                old E Fermi   0.6272842748 Delta E_F =  -0.39336936E-03
                new E FERMI   0.6276776442  DOS(E_F) =     6.124759
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

===============================================================================
                   MADELUNG POTENTIALS (spherically averaged) 

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.002409    -0.007557
 ICC in VMADELBLK           0
                         ------------------------------

===============================================================================
 in espcb:           1           0           1           1
 in espcb:           2           0           1           1
 in espcb:           3           0           1           1
 in espcb:           4           1           1           1
 in espcb:           5           1           1           1
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
 ATOM=           1 LAMBDA_XC=   1.0000000000000000     
  VOL INT.    25.803481522  VAV INT.   -18.528253091  VMT ZERO     0.718052449
===============================================================================

 MIXSTR   5.0000000000000003E-002
      rms-error for atom  1 :v+ + v- =  3.4571D-04
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.8198D-05
-------------------------------------------------------------------------------

      ITERATION   7 average rms-error : v+ + v- =  3.4618D-04
-------------------------------------------------------------------------------
                    mixing factor used :     5.00D-02
===============================================================================

 GENERALIZED ANDERSON METHOD USED 
 Iteration index (read in):   7
      AMJ , ---> J=2,  6
           2.50D-02 -9.75D-01 -3.77D-01  2.88D-01  2.54D-02
 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           3
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           7
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          13
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          18
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.12638527 p =  -426.18316491

       valence  contribution :  s =     0.15122463 p =     0.25605674
                                d =     4.05029855
                                ns     -0.00081051
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1887.85278079
                                   band energy per atom :    4.4567693941

     coulomb  contribution :   0   1421.03151174  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00024741
     --------------------------------------------------------------------
     tot. coulomb contribution :   1421.03126433

     ex.-cor. contribution :   0   -130.06412437  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00122479
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06289958

     eff. pot. contribution     :  -2708.01196781
     total double counting contribution                 :  -1417.04360306
                                   sum of band energies :    4.4567693941
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89638385
                                eV  :           -44965.75921932
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================

     E min =    -0.500000 (Ry)        Fermi energy =     0.627678 (Ry)
     E max =     0.627678 (Ry)        Temperature  =  1000.000000 (K )
     --------------------------------------------------------------
     GF integration rectangular contour ( ImE > 0 )
     Number of energy points :  24             poles = 7
                       contour: N1 = 3, N2 =  11, N3 = 3

===============================================================================
