# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120756
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   941.31243773010340     
 Born           1   2.3025130449321814E-002
 Born           2   3.7245622320886846E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   939.07079094736127     
 Born           1   2.2862990583890814E-002
 Born           2   3.6915044787473529E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   934.36780010296457     
 Born           1   2.2529708719392205E-002
 Born           2   3.6256846331142856E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48913748498581272,0.27856887218640025)
 Born           0   928.09553466881425     
 Born           1   2.2398934764077963E-002
 Born           2   3.6062209693833703E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44365141965467964,0.27856887218640025)
 Born           0   909.48631415314981     
 Born           1   2.2386033367781746E-002
 Born           2   3.6298732024218982E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.36536301204285476,0.27856887218640025)
 Born           0   879.03296480644553     
 Born           1   2.2425739781283045E-002
 Born           2   3.6833469356869639E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.26005955205164799,0.27856887218640025)
 Born           0   841.28312022299303     
 Born           1   2.2623164064768338E-002
 Born           2   3.7856717632904759E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.13554848897627869,0.27856887218640025)
 Born           0   801.43838382976014     
 Born           1   2.3119062838461300E-002
 Born           2   3.9640207445589271E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-1.06359603094574595E-003,0.27856887218640025)
 Born           0   763.50928973075952     
 Born           1   2.4047165355902792E-002
 Born           2   4.2474790041397815E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10              (0.13342129691438720,0.27856887218640025)
 Born           0   726.44626918365907     
 Born           1   2.5369917810372254E-002
 Born           2   4.6368158323339940E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.25793235998975644,0.27856887218640025)
 Born           0   678.66319609545269     
 Born           1   2.6485305160773225E-002
 Born           2   5.0217302729317794E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.36323581998096327,0.27856887218640025)
 Born           0   605.82237800370638     
 Born           1   2.6190629047751768E-002
 Born           2   5.1474153602516789E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.44152422759278820,0.27856887218640025)
 Born           0   523.48761613198189     
 Born           1   2.4345660941049094E-002
 Born           2   4.9314190317464116E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.48701029292392117,0.27856887218640025)
 Born           0   468.30237078199877     
 Born           1   2.2563651315238950E-002
 Born           2   4.6584970232204060E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.52012576613443562,0.27856887218640025)
 Born           0   427.90726465871575     
 Born           1   2.1020038241564606E-002
 Born           2   4.4039110662161410E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.59645439525017241,0.27856887218640025)
 Born           0   344.90069394406629     
 Born           1   1.7118859612967503E-002
 Born           2   3.7198966005714309E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.67112406120328216,0.27856887218640025)
 Born           0   287.30446564733495     
 Born           1   1.3465340686609008E-002
 Born           2   3.0445699948943899E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.68788257793810847,0.25867109560165735)
 Born           0   268.56506132975323     
 Born           1   1.3062100264195726E-002
 Born           2   3.0079976267641562E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.68788257793810847,0.21887554243217161)
 Born           0   246.73391476069870     
 Born           1   1.3824451576521886E-002
 Born           2   3.2364112480747221E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.68788257793810847,0.17907998926268587)
 Born           0   219.49831842227081     
 Born           1   1.4674013781994866E-002
 Born           2   3.4857621211694120E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.68788257793810847,0.13928443609320013)
 Born           0   204.92277238800395     
 Born           1   1.5580629004163994E-002
 Born           2   3.7469040919967010E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.68788257793810847,9.94888829237143696E-002)
 Born           0   205.24158318140405     
 Born           1   1.6479956575976108E-002
 Born           2   4.0015115405969173E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.68788257793810847,5.96933297542286273E-002)
 Born           0   205.69152536037026     
 Born           1   1.7266189279112401E-002
 Born           2   4.2203212761316434E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.68788257793810847,1.98977765847428746E-002)
 Born           0   206.27604128360989     
 Born           1   1.7804451513475268E-002
 Born           2   4.3666948376936470E-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   -0.48913748    0.27856887
TBREF: GREF for energy:    5   -0.44365142    0.27856887
TBREF: GREF for energy:    6   -0.36536301    0.27856887
TBREF: GREF for energy:    7   -0.26005955    0.27856887
TBREF: GREF for energy:    8   -0.13554849    0.27856887
TBREF: GREF for energy:    9   -0.00106360    0.27856887
TBREF: GREF for energy:   10    0.13342130    0.27856887
TBREF: GREF for energy:   11    0.25793236    0.27856887
TBREF: GREF for energy:   12    0.36323582    0.27856887
TBREF: GREF for energy:   13    0.44152423    0.27856887
TBREF: GREF for energy:   14    0.48701029    0.27856887
TBREF: GREF for energy:   15    0.52012577    0.27856887
TBREF: GREF for energy:   16    0.59645440    0.27856887
TBREF: GREF for energy:   17    0.67112406    0.27856887
TBREF: GREF for energy:   18    0.68788258    0.25867110
TBREF: GREF for energy:   19    0.68788258    0.21887554
TBREF: GREF for energy:   20    0.68788258    0.17907999
TBREF: GREF for energy:   21    0.68788258    0.13928444
TBREF: GREF for energy:   22    0.68788258    0.09948888
TBREF: GREF for energy:   23    0.68788258    0.05969333
TBREF: GREF for energy:   24    0.68788258    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 =  -0.489137   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.443651   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.365363   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.260060   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.135548   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.001064   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.133421   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.257932   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.363236   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.441524   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.487010   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.520126   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.596454   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.671124   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.687883   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.687883   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.687883   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.687883   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.687883   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.687883   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.687883   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   941.31243773010340     
 Born           1   2.3025130449321814E-002
 Born           2   3.7245622320886846E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   939.07079094736127     
 Born           1   2.2862990583890814E-002
 Born           2   3.6915044787473529E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   934.36780010296457     
 Born           1   2.2529708719392205E-002
 Born           2   3.6256846331142856E-005
 energy           4            (-0.48913748498581272,0.27856887218640025)
 Born           0   928.09553466881425     
 Born           1   2.2398934764077963E-002
 Born           2   3.6062209693833703E-005
 energy           5            (-0.44365141965467964,0.27856887218640025)
 Born           0   909.48631415314981     
 Born           1   2.2386033367781746E-002
 Born           2   3.6298732024218982E-005
 energy           6            (-0.36536301204285476,0.27856887218640025)
 Born           0   879.03296480644553     
 Born           1   2.2425739781283045E-002
 Born           2   3.6833469356869639E-005
 energy           7            (-0.26005955205164799,0.27856887218640025)
 Born           0   841.28312022299303     
 Born           1   2.2623164064768338E-002
 Born           2   3.7856717632904759E-005
 energy           8            (-0.13554848897627869,0.27856887218640025)
 Born           0   801.43838382976014     
 Born           1   2.3119062838461300E-002
 Born           2   3.9640207445589271E-005
 energy           9       (-1.06359603094574595E-003,0.27856887218640025)
 Born           0   763.50928973075952     
 Born           1   2.4047165355902792E-002
 Born           2   4.2474790041397815E-005
 energy          10             (0.13342129691438720,0.27856887218640025)
 Born           0   726.44626918365907     
 Born           1   2.5369917810372254E-002
 Born           2   4.6368158323339940E-005
 energy          11             (0.25793235998975644,0.27856887218640025)
 Born           0   678.66319609545269     
 Born           1   2.6485305160773225E-002
 Born           2   5.0217302729317794E-005
 energy          12             (0.36323581998096327,0.27856887218640025)
 Born           0   605.82237800370638     
 Born           1   2.6190629047751768E-002
 Born           2   5.1474153602516789E-005
 energy          13             (0.44152422759278820,0.27856887218640025)
 Born           0   523.48761613198189     
 Born           1   2.4345660941049094E-002
 Born           2   4.9314190317464116E-005
 energy          14             (0.48701029292392117,0.27856887218640025)
 Born           0   468.30237078199877     
 Born           1   2.2563651315238950E-002
 Born           2   4.6584970232204060E-005
 energy          15             (0.52012576613443562,0.27856887218640025)
 Born           0   427.90726465871575     
 Born           1   2.1020038241564606E-002
 Born           2   4.4039110662161410E-005
 energy          16             (0.59645439525017241,0.27856887218640025)
 Born           0   344.90069394406629     
 Born           1   1.7118859612967503E-002
 Born           2   3.7198966005714309E-005
 energy          17             (0.67112406120328216,0.27856887218640025)
 Born           0   287.30446564733495     
 Born           1   1.3465340686609008E-002
 Born           2   3.0445699948943899E-005
 energy          18             (0.68788257793810847,0.25867109560165735)
 Born           0   268.56506132975323     
 Born           1   1.3062100264195726E-002
 Born           2   3.0079976267641562E-005
 energy          19             (0.68788257793810847,0.21887554243217161)
 Born           0   246.73391476069870     
 Born           1   1.3824451576521886E-002
 Born           2   3.2364112480747221E-005
 energy          20             (0.68788257793810847,0.17907998926268587)
 Born           0   219.49831842227081     
 Born           1   1.4674013781994866E-002
 Born           2   3.4857621211694120E-005
 energy          21             (0.68788257793810847,0.13928443609320013)
 Born           0   204.92277238800395     
 Born           1   1.5580629004163994E-002
 Born           2   3.7469040919967010E-005
 energy          22        (0.68788257793810847,9.94888829237143696E-002)
 Born           0   205.24158318140405     
 Born           1   1.6479956575976108E-002
 Born           2   4.0015115405969173E-005
 energy          23        (0.68788257793810847,5.96933297542286273E-002)
 Born           0   205.69152536037026     
 Born           1   1.7266189279112401E-002
 Born           2   4.2203212761316434E-005
 energy          24        (0.68788257793810847,1.98977765847428746E-002)
 Born           0   206.27604128360989     
 Born           1   1.7804451513475268E-002
 Born           2   4.3666948376936470E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.69890627
          p =  0.76163623
          d =  9.54030590
          ns  -0.00273592
          -------------------
          TOT 10.99811248

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

 Sum of valence charges of atoms (local summation)   10.998112480954392     

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

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

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


*******************************************************************************
                   ****** ITERATION :  17 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.998112

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.001888

                old E Fermi   0.6878825779 Delta E_F =  -0.33705791E-03
                new E FERMI   0.6882196359  DOS(E_F) =     5.599984
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.001888    -0.008104
 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.   -15.536920136  VMT ZERO     0.737117564
===============================================================================

 MIXSTR   2.9999999999999999E-002
      rms-error for atom  1 :v+ + v- =  6.7935D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  4.1332D-03
-------------------------------------------------------------------------------

      ITERATION  17 average rms-error : v+ + v- =  7.9520D-03
-------------------------------------------------------------------------------
                    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 = -1465.97801792 p =  -425.71382410

       valence  contribution :  s =     0.16662631 p =     0.29257477
                                d =     4.42577134
                                ns     -0.00097443
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1886.80784403
                                   band energy per atom :    4.8839979953

     coulomb  contribution :   0   1423.28997832  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00029003
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.28968829

     ex.-cor. contribution :   0   -130.12409792  1     -0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00140343
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12269449

     eff. pot. contribution     :  -2711.25772786
     total double counting contribution                 :  -1418.09073406
                                   sum of band energies :    4.8839979953
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89857809
                                eV  :           -44965.78907373
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
