# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110095335
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   1017.6662012235892     
 Born           1   2.7801877886223424E-002
 Born           2   4.9119298826603221E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   1014.8231065717166     
 Born           1   2.7589760316940510E-002
 Born           2   4.8637076033301924E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   1008.9154143264885     
 Born           1   2.7160440463777389E-002
 Born           2   4.7685875229177417E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.49012765785168083,0.27856887218640025)
 Born           0   1002.1400769333919     
 Born           1   2.6979892162935039E-002
 Born           2   4.7373444795086378E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44878787610286436,0.27856887218640025)
 Born           0   983.17859312761823     
 Born           1   2.6901297430137201E-002
 Born           2   4.7562024132578175E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.37763585051932730,0.27856887218640025)
 Born           0   952.04026667772700     
 Born           1   2.6826572345486133E-002
 Born           2   4.8025636548947269E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.28193133042639812,0.27856887218640025)
 Born           0   913.16965268632612     
 Born           1   2.6862977737551835E-002
 Born           2   4.8972985978218692E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.16877007685615739,0.27856887218640025)
 Born           0   871.57270505609722     
 Born           1   2.7143705992938146E-002
 Born           2   5.0681317607503013E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-4.65441581621581224E-002,0.27856887218640025)
 Born           0   830.96665826784852     
 Born           1   2.7772692257465422E-002
 Born           2   5.3400080465564947E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10         (7.56817605318411413E-002,0.27856887218640025)
 Born           0   790.32185940516069     
 Born           1   2.8661905749191398E-002
 Born           2   5.7012771920366164E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.18884301410208182,0.27856887218640025)
 Born           0   739.89342946421129     
 Born           1   2.9226538344832489E-002
 Born           2   6.0305128523840001E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.28454753419501105,0.27856887218640025)
 Born           0   668.94810826559342     
 Born           1   2.8495919717569620E-002
 Born           2   6.0943192321589497E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.35569955977854817,0.27856887218640025)
 Born           0   591.24300342401011     
 Born           1   2.6492959700687112E-002
 Born           2   5.8388211737988868E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.39703934152736453,0.27856887218640025)
 Born           0   538.44448410453242     
 Born           1   2.4675426080038611E-002
 Born           2   5.5422023387661523E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.42916464187201087,0.27856887218640025)
 Born           0   496.15491594331087     
 Born           1   2.2994468125565524E-002
 Born           2   5.2453202218952379E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.50549327098774766,0.27856887218640025)
 Born           0   403.18156596939173     
 Born           1   1.8534148223196319E-002
 Born           2   4.3988037733812195E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.58016293694085741,0.27856887218640025)
 Born           0   335.99814376321882     
 Born           1   1.4309835106758161E-002
 Born           2   3.5433896000092654E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.59692145367568372,0.25867109560165735)
 Born           0   314.90504105625450     
 Born           1   1.3731050298152903E-002
 Born           2   3.4851666791793623E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.59692145367568372,0.21887554243217161)
 Born           0   291.42413306238319     
 Born           1   1.4379067983523413E-002
 Born           2   3.7556778135780607E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.59692145367568372,0.17907998926268587)
 Born           0   261.39312912488219     
 Born           1   1.5133552677157096E-002
 Born           2   4.0590578608776834E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.59692145367568372,0.13928443609320013)
 Born           0   232.30917544741433     
 Born           1   1.5974424774392426E-002
 Born           2   4.3856023797490516E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.59692145367568372,9.94888829237143696E-002)
 Born           0   233.24290762246670     
 Born           1   1.6842031875754171E-002
 Born           2   4.7118797622926493E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.59692145367568372,5.96933297542286273E-002)
 Born           0   234.38368204714348     
 Born           1   1.7622008887310629E-002
 Born           2   4.9962582495278303E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.59692145367568372,1.98977765847428746E-002)
 Born           0   235.74085363865234     
 Born           1   1.8155290475734946E-002
 Born           2   5.1831866882165449E-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   -0.49012766    0.27856887
TBREF: GREF for energy:    5   -0.44878788    0.27856887
TBREF: GREF for energy:    6   -0.37763585    0.27856887
TBREF: GREF for energy:    7   -0.28193133    0.27856887
TBREF: GREF for energy:    8   -0.16877008    0.27856887
TBREF: GREF for energy:    9   -0.04654416    0.27856887
TBREF: GREF for energy:   10    0.07568176    0.27856887
TBREF: GREF for energy:   11    0.18884301    0.27856887
TBREF: GREF for energy:   12    0.28454753    0.27856887
TBREF: GREF for energy:   13    0.35569956    0.27856887
TBREF: GREF for energy:   14    0.39703934    0.27856887
TBREF: GREF for energy:   15    0.42916464    0.27856887
TBREF: GREF for energy:   16    0.50549327    0.27856887
TBREF: GREF for energy:   17    0.58016294    0.27856887
TBREF: GREF for energy:   18    0.59692145    0.25867110
TBREF: GREF for energy:   19    0.59692145    0.21887554
TBREF: GREF for energy:   20    0.59692145    0.17907999
TBREF: GREF for energy:   21    0.59692145    0.13928444
TBREF: GREF for energy:   22    0.59692145    0.09948888
TBREF: GREF for energy:   23    0.59692145    0.05969333
TBREF: GREF for energy:   24    0.59692145    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 =  -0.490128   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.448788   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.377636   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.281931   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.168770   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.046544   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.075682   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.188843   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.284548   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.355700   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.397039   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.429165   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.505493   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.580163   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.596921   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.596921   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.596921   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.596921   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.596921   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.596921   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.596921   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   1017.6662012235892     
 Born           1   2.7801877886223424E-002
 Born           2   4.9119298826603221E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   1014.8231065717166     
 Born           1   2.7589760316940510E-002
 Born           2   4.8637076033301924E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   1008.9154143264885     
 Born           1   2.7160440463777389E-002
 Born           2   4.7685875229177417E-005
 energy           4            (-0.49012765785168083,0.27856887218640025)
 Born           0   1002.1400769333919     
 Born           1   2.6979892162935039E-002
 Born           2   4.7373444795086378E-005
 energy           5            (-0.44878787610286436,0.27856887218640025)
 Born           0   983.17859312761823     
 Born           1   2.6901297430137201E-002
 Born           2   4.7562024132578175E-005
 energy           6            (-0.37763585051932730,0.27856887218640025)
 Born           0   952.04026667772700     
 Born           1   2.6826572345486133E-002
 Born           2   4.8025636548947269E-005
 energy           7            (-0.28193133042639812,0.27856887218640025)
 Born           0   913.16965268632612     
 Born           1   2.6862977737551835E-002
 Born           2   4.8972985978218692E-005
 energy           8            (-0.16877007685615739,0.27856887218640025)
 Born           0   871.57270505609722     
 Born           1   2.7143705992938146E-002
 Born           2   5.0681317607503013E-005
 energy           9       (-4.65441581621581224E-002,0.27856887218640025)
 Born           0   830.96665826784852     
 Born           1   2.7772692257465422E-002
 Born           2   5.3400080465564947E-005
 energy          10        (7.56817605318411413E-002,0.27856887218640025)
 Born           0   790.32185940516069     
 Born           1   2.8661905749191398E-002
 Born           2   5.7012771920366164E-005
 energy          11             (0.18884301410208182,0.27856887218640025)
 Born           0   739.89342946421129     
 Born           1   2.9226538344832489E-002
 Born           2   6.0305128523840001E-005
 energy          12             (0.28454753419501105,0.27856887218640025)
 Born           0   668.94810826559342     
 Born           1   2.8495919717569620E-002
 Born           2   6.0943192321589497E-005
 energy          13             (0.35569955977854817,0.27856887218640025)
 Born           0   591.24300342401011     
 Born           1   2.6492959700687112E-002
 Born           2   5.8388211737988868E-005
 energy          14             (0.39703934152736453,0.27856887218640025)
 Born           0   538.44448410453242     
 Born           1   2.4675426080038611E-002
 Born           2   5.5422023387661523E-005
 energy          15             (0.42916464187201087,0.27856887218640025)
 Born           0   496.15491594331087     
 Born           1   2.2994468125565524E-002
 Born           2   5.2453202218952379E-005
 energy          16             (0.50549327098774766,0.27856887218640025)
 Born           0   403.18156596939173     
 Born           1   1.8534148223196319E-002
 Born           2   4.3988037733812195E-005
 energy          17             (0.58016293694085741,0.27856887218640025)
 Born           0   335.99814376321882     
 Born           1   1.4309835106758161E-002
 Born           2   3.5433896000092654E-005
 energy          18             (0.59692145367568372,0.25867109560165735)
 Born           0   314.90504105625450     
 Born           1   1.3731050298152903E-002
 Born           2   3.4851666791793623E-005
 energy          19             (0.59692145367568372,0.21887554243217161)
 Born           0   291.42413306238319     
 Born           1   1.4379067983523413E-002
 Born           2   3.7556778135780607E-005
 energy          20             (0.59692145367568372,0.17907998926268587)
 Born           0   261.39312912488219     
 Born           1   1.5133552677157096E-002
 Born           2   4.0590578608776834E-005
 energy          21             (0.59692145367568372,0.13928443609320013)
 Born           0   232.30917544741433     
 Born           1   1.5974424774392426E-002
 Born           2   4.3856023797490516E-005
 energy          22        (0.59692145367568372,9.94888829237143696E-002)
 Born           0   233.24290762246670     
 Born           1   1.6842031875754171E-002
 Born           2   4.7118797622926493E-005
 energy          23        (0.59692145367568372,5.96933297542286273E-002)
 Born           0   234.38368204714348     
 Born           1   1.7622008887310629E-002
 Born           2   4.9962582495278303E-005
 energy          24        (0.59692145367568372,1.98977765847428746E-002)
 Born           0   235.74085363865234     
 Born           1   1.8155290475734946E-002
 Born           2   5.1831866882165449E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70459891
          p =  0.73474964
          d =  9.55644520
          ns  -0.00338642
          -------------------
          TOT 10.99240733

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

 Sum of valence charges of atoms (local summation)   10.992407326681851     

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

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

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


*******************************************************************************
                   ****** ITERATION :  49 OUT OF  50 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.992407

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  49 charge neutrality in unit cell =    -0.007593

                old E Fermi   0.5969214537 Delta E_F =  -0.12085272E-02
                new E FERMI   0.5981299809  DOS(E_F) =     6.282584
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.007593    -0.007593
 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.    22.423340925  VAV INT.   -16.032234624  VMT ZERO     0.714979747
===============================================================================

 MIXSTR   2.9999999999999999E-002
      rms-error for atom  1 :v+ + v- =  2.4532D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.8164D-02
-------------------------------------------------------------------------------

      ITERATION  49 average rms-error : v+ + v- =  3.0525D-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 = -1466.95215641 p =  -426.89851774

       valence  contribution :  s =     0.12945380 p =     0.23273523
                                d =     3.74044227
                                ns     -0.00089011
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1889.74893296
                                   band energy per atom :    4.1017411878

     coulomb  contribution :   0   1423.61733741  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00032492
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.61701249

     ex.-cor. contribution :   0   -130.10022324  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00168996
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09853329

     eff. pot. contribution     :  -2708.66712472
     total double counting contribution                 :  -1415.14864552
                                   sum of band energies :    4.1017411878
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89757848
                                eV  :           -44965.77547328
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

     E min =    -0.500000 (Ry)        Fermi energy =     0.598130 (Ry)
     E max =     0.598130 (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

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