# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120525
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   942.76640467726577     
 Born           1   2.3680315543272875E-002
 Born           2   3.9171954240834335E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   940.46639191826546     
 Born           1   2.3513131585919909E-002
 Born           2   3.8823104776391702E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   935.64358713707441     
 Born           1   2.3169898159220749E-002
 Born           2   3.8127960648993007E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48922052466628008,0.27856887218640025)
 Born           0   929.37229920284301     
 Born           1   2.3033440855219713E-002
 Born           2   3.7919056293398044E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44408218252134118,0.27856887218640025)
 Born           0   910.94402821091580     
 Born           1   2.3011870624340167E-002
 Born           2   3.8153718649862992E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.36639225917802082,0.27856887218640025)
 Born           0   880.78701109292490     
 Born           1   2.3037017758344876E-002
 Born           2   3.8689280336159155E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.26189380296893600,0.27856887218640025)
 Born           0   843.40454450429843     
 Born           1   2.3215292763580132E-002
 Born           2   3.9722582727968713E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.13833457829184989,0.27856887218640025)
 Born           0   803.94153770587820     
 Born           1   2.3688077711637515E-002
 Born           2   4.1532780960317677E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-4.87776977478082685E-003,0.27856887218640025)
 Born           0   766.33966649730564     
 Born           1   2.4587041948897024E-002
 Born           2   4.4413868206177331E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10              (0.12857903874228824,0.27856887218640025)
 Born           0   729.47921970933669     
 Born           1   2.5867039810585520E-002
 Born           2   4.8358943290453066E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.25213826341937429,0.27856887218640025)
 Born           0   681.78849914611612     
 Born           1   2.6915672811060234E-002
 Born           2   5.2215571483500720E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.35663671962845916,0.27856887218640025)
 Born           0   609.13693911010557     
 Born           1   2.6538679482168235E-002
 Born           2   5.3383088814453269E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.43432664297177959,0.27856887218640025)
 Born           0   527.09997920131082     
 Born           1   2.4627025000617139E-002
 Born           2   5.1070323125500265E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.47946498511671837,0.27856887218640025)
 Born           0   472.06601368687240     
 Born           1   2.2808187747728127E-002
 Born           2   4.8218925345621510E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.51249741864676546,0.27856887218640025)
 Born           0   431.51070188059663     
 Born           1   2.1230445065885877E-002
 Born           2   4.5556992627874884E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.58882604776250225,0.27856887218640025)
 Born           0   347.78591822959459     
 Born           1   1.7242343006988022E-002
 Born           2   3.8401230735381092E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.66349571371561200,0.27856887218640025)
 Born           0   289.55819523488640     
 Born           1   1.3517416066237558E-002
 Born           2   3.1349098390271476E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.68025423045043831,0.25867109560165735)
 Born           0   270.66553173358051     
 Born           1   1.3089350038005352E-002
 Born           2   3.0945920116232103E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.68025423045043831,0.21887554243217161)
 Born           0   248.72394184589177     
 Born           1   1.3828167454904628E-002
 Born           2   3.3284019106468579E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.68025423045043831,0.17907998926268587)
 Born           0   221.31323715621753     
 Born           1   1.4654314327689369E-002
 Born           2   3.5839896034972287E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.68025423045043831,0.13928443609320013)
 Born           0   206.83869695455340     
 Born           1   1.5538670299893441E-002
 Born           2   3.8519684032059207E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.68025423045043831,9.94888829237143696E-002)
 Born           0   207.21305217945252     
 Born           1   1.6418146979405322E-002
 Born           2   4.1134225439736597E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.68025423045043831,5.96933297542286273E-002)
 Born           0   207.72331625315798     
 Born           1   1.7188247964575309E-002
 Born           2   4.3380584965310757E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.68025423045043831,1.98977765847428746E-002)
 Born           0   208.37325027644997     
 Born           1   1.7715330605612208E-002
 Born           2   4.4879201427097219E-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   -0.48922052    0.27856887
TBREF: GREF for energy:    5   -0.44408218    0.27856887
TBREF: GREF for energy:    6   -0.36639226    0.27856887
TBREF: GREF for energy:    7   -0.26189380    0.27856887
TBREF: GREF for energy:    8   -0.13833458    0.27856887
TBREF: GREF for energy:    9   -0.00487777    0.27856887
TBREF: GREF for energy:   10    0.12857904    0.27856887
TBREF: GREF for energy:   11    0.25213826    0.27856887
TBREF: GREF for energy:   12    0.35663672    0.27856887
TBREF: GREF for energy:   13    0.43432664    0.27856887
TBREF: GREF for energy:   14    0.47946499    0.27856887
TBREF: GREF for energy:   15    0.51249742    0.27856887
TBREF: GREF for energy:   16    0.58882605    0.27856887
TBREF: GREF for energy:   17    0.66349571    0.27856887
TBREF: GREF for energy:   18    0.68025423    0.25867110
TBREF: GREF for energy:   19    0.68025423    0.21887554
TBREF: GREF for energy:   20    0.68025423    0.17907999
TBREF: GREF for energy:   21    0.68025423    0.13928444
TBREF: GREF for energy:   22    0.68025423    0.09948888
TBREF: GREF for energy:   23    0.68025423    0.05969333
TBREF: GREF for energy:   24    0.68025423    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 =  -0.489221   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.444082   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.366392   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.261894   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.138335   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.004878   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.128579   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.252138   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.356637   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.434327   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.479465   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.512497   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.588826   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.663496   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.680254   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.680254   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.680254   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.680254   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.680254   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.680254   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.680254   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   942.76640467726577     
 Born           1   2.3680315543272875E-002
 Born           2   3.9171954240834335E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   940.46639191826546     
 Born           1   2.3513131585919909E-002
 Born           2   3.8823104776391702E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   935.64358713707441     
 Born           1   2.3169898159220749E-002
 Born           2   3.8127960648993007E-005
 energy           4            (-0.48922052466628008,0.27856887218640025)
 Born           0   929.37229920284301     
 Born           1   2.3033440855219713E-002
 Born           2   3.7919056293398044E-005
 energy           5            (-0.44408218252134118,0.27856887218640025)
 Born           0   910.94402821091580     
 Born           1   2.3011870624340167E-002
 Born           2   3.8153718649862992E-005
 energy           6            (-0.36639225917802082,0.27856887218640025)
 Born           0   880.78701109292490     
 Born           1   2.3037017758344876E-002
 Born           2   3.8689280336159155E-005
 energy           7            (-0.26189380296893600,0.27856887218640025)
 Born           0   843.40454450429843     
 Born           1   2.3215292763580132E-002
 Born           2   3.9722582727968713E-005
 energy           8            (-0.13833457829184989,0.27856887218640025)
 Born           0   803.94153770587820     
 Born           1   2.3688077711637515E-002
 Born           2   4.1532780960317677E-005
 energy           9       (-4.87776977478082685E-003,0.27856887218640025)
 Born           0   766.33966649730564     
 Born           1   2.4587041948897024E-002
 Born           2   4.4413868206177331E-005
 energy          10             (0.12857903874228824,0.27856887218640025)
 Born           0   729.47921970933669     
 Born           1   2.5867039810585520E-002
 Born           2   4.8358943290453066E-005
 energy          11             (0.25213826341937429,0.27856887218640025)
 Born           0   681.78849914611612     
 Born           1   2.6915672811060234E-002
 Born           2   5.2215571483500720E-005
 energy          12             (0.35663671962845916,0.27856887218640025)
 Born           0   609.13693911010557     
 Born           1   2.6538679482168235E-002
 Born           2   5.3383088814453269E-005
 energy          13             (0.43432664297177959,0.27856887218640025)
 Born           0   527.09997920131082     
 Born           1   2.4627025000617139E-002
 Born           2   5.1070323125500265E-005
 energy          14             (0.47946498511671837,0.27856887218640025)
 Born           0   472.06601368687240     
 Born           1   2.2808187747728127E-002
 Born           2   4.8218925345621510E-005
 energy          15             (0.51249741864676546,0.27856887218640025)
 Born           0   431.51070188059663     
 Born           1   2.1230445065885877E-002
 Born           2   4.5556992627874884E-005
 energy          16             (0.58882604776250225,0.27856887218640025)
 Born           0   347.78591822959459     
 Born           1   1.7242343006988022E-002
 Born           2   3.8401230735381092E-005
 energy          17             (0.66349571371561200,0.27856887218640025)
 Born           0   289.55819523488640     
 Born           1   1.3517416066237558E-002
 Born           2   3.1349098390271476E-005
 energy          18             (0.68025423045043831,0.25867109560165735)
 Born           0   270.66553173358051     
 Born           1   1.3089350038005352E-002
 Born           2   3.0945920116232103E-005
 energy          19             (0.68025423045043831,0.21887554243217161)
 Born           0   248.72394184589177     
 Born           1   1.3828167454904628E-002
 Born           2   3.3284019106468579E-005
 energy          20             (0.68025423045043831,0.17907998926268587)
 Born           0   221.31323715621753     
 Born           1   1.4654314327689369E-002
 Born           2   3.5839896034972287E-005
 energy          21             (0.68025423045043831,0.13928443609320013)
 Born           0   206.83869695455340     
 Born           1   1.5538670299893441E-002
 Born           2   3.8519684032059207E-005
 energy          22        (0.68025423045043831,9.94888829237143696E-002)
 Born           0   207.21305217945252     
 Born           1   1.6418146979405322E-002
 Born           2   4.1134225439736597E-005
 energy          23        (0.68025423045043831,5.96933297542286273E-002)
 Born           0   207.72331625315798     
 Born           1   1.7188247964575309E-002
 Born           2   4.3380584965310757E-005
 energy          24        (0.68025423045043831,1.98977765847428746E-002)
 Born           0   208.37325027644997     
 Born           1   1.7715330605612208E-002
 Born           2   4.4879201427097219E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.69917472
          p =  0.76069719
          d =  9.53980008
          ns  -0.00287631
          -------------------
          TOT 10.99679568

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

 Sum of valence charges of atoms (local summation)   10.996795677656509     

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

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

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


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

  Atom    1 charge in wigner seitz cell = 28.996796

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  80 charge neutrality in unit cell =    -0.003204

                old E Fermi   0.6802542305 Delta E_F =  -0.56665268E-03
                new E FERMI   0.6808208831  DOS(E_F) =     5.654826
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.003204    -0.008086
 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.    21.077940469  VAV INT.   -15.533497360  VMT ZERO     0.736955177
===============================================================================

 MIXSTR   2.9999999999999999E-002
      rms-error for atom  1 :v+ + v- =  1.1432D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  6.9514D-03
-------------------------------------------------------------------------------

      ITERATION  80 average rms-error : v+ + v- =  1.3380D-02
-------------------------------------------------------------------------------
                    mixing factor used :     3.00D-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 = -1466.11610406 p =  -425.84612782

       valence  contribution :  s =     0.16283138 p =     0.28701072
                                d =     4.35946411
                                ns     -0.00098596
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1887.15391162
                                   band energy per atom :    4.8083202521

     coulomb  contribution :   0   1423.33260012  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00030204
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.33229808

     ex.-cor. contribution :   0   -130.12723771  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00147591
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12576180

     eff. pot. contribution     :  -2710.95121904
     total double counting contribution                 :  -1417.74468276
                                   sum of band energies :    4.8083202521
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89859438
                                eV  :           -44965.78929539
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
