# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110095335
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   1017.3981611542604     
 Born           1   2.7682863864176673E-002
 Born           2   4.8781920385507486E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   1014.5671796314891     
 Born           1   2.7471646245171472E-002
 Born           2   4.8303622053384146E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   1008.6839936881750     
 Born           1   2.7043856994906662E-002
 Born           2   4.7359451917469373E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.49011450222184838,0.27856887218640025)
 Born           0   1001.9096995082873     
 Born           1   2.6864427426509817E-002
 Born           2   4.7050242310597157E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44871963214061072,0.27856887218640025)
 Born           0   982.91682363451639     
 Born           1   2.6788359972386013E-002
 Born           2   4.7241851017080824E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.37747279119347060,0.27856887218640025)
 Born           0   951.72723326135008     
 Born           1   2.6718049958326155E-002
 Born           2   4.7710411542612247E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.28164073771274750,0.27856887218640025)
 Born           0   912.79349052926909     
 Born           1   2.6760638811027963E-002
 Born           2   4.8663969139686882E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.16832868835960321,0.27856887218640025)
 Born           0   871.13187663797214     
 Born           1   2.7049398393333372E-002
 Born           2   5.0379358390424346E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-4.59398945425467109E-002,0.27856887218640025)
 Born           0   830.47189289431594     
 Born           1   2.7688839180035982E-002
 Born           2   5.3106755480000135E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10         (7.64488992745097906E-002,0.27856887218640025)
 Born           0   789.79484914163288     
 Born           1   2.8592126835096050E-002
 Born           2   5.6732860387444787E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.18976094862765400,0.27856887218640025)
 Born           0   739.34963959654442     
 Born           1   2.9174923753937272E-002
 Born           2   6.0048569892977947E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.28559300210837718,0.27856887218640025)
 Born           0   668.36740377546005     
 Born           1   2.8462748584623474E-002
 Born           2   6.0719430136521086E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.35683984305551736,0.27856887218640025)
 Born           0   590.60363739595698     
 Born           1   2.6472392611671225E-002
 Born           2   5.8195555348729610E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.39823471313675490,0.27856887218640025)
 Born           0   537.76921238558077     
 Born           1   2.4660739693857001E-002
 Born           2   5.5248799382262828E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.43037316911123369,0.27856887218640025)
 Born           0   495.49914769091509     
 Born           1   2.2985160999069172E-002
 Born           2   5.2298325514872611E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.50670179822697048,0.27856887218640025)
 Born           0   402.64082707365566     
 Born           1   1.8537567029197292E-002
 Born           2   4.3882178911154715E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.58137146418008023,0.27856887218640025)
 Born           0   335.56745150063290     
 Born           1   1.4321694431649689E-002
 Born           2   3.5371972734474476E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.59812998091490654,0.25867109560165735)
 Born           0   314.50024884048202     
 Born           1   1.3749281333615434E-002
 Born           2   3.4800409464328220E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.59812998091490654,0.21887554243217161)
 Born           0   291.03565511593428     
 Born           1   1.4408390306307783E-002
 Born           2   3.7509071452898532E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.59812998091490654,0.17907998926268587)
 Born           0   261.03283948099676     
 Born           1   1.5174822112562656E-002
 Born           2   4.0545597353534691E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.59812998091490654,0.13928443609320013)
 Born           0   231.93876111441682     
 Born           1   1.6027978439292902E-002
 Born           2   4.3812764601688787E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.59812998091490654,9.94888829237143696E-002)
 Born           0   232.85898395869745     
 Born           1   1.6907287194553703E-002
 Born           2   4.7076319724502984E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.59812998091490654,5.96933297542286273E-002)
 Born           0   233.98484575484935     
 Born           1   1.7697033475202347E-002
 Born           2   4.9920447531948664E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.59812998091490654,1.98977765847428746E-002)
 Born           0   235.32556646984142     
 Born           1   1.8236565451515072E-002
 Born           2   5.1790524638004844E-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   -0.49011450    0.27856887
TBREF: GREF for energy:    5   -0.44871963    0.27856887
TBREF: GREF for energy:    6   -0.37747279    0.27856887
TBREF: GREF for energy:    7   -0.28164074    0.27856887
TBREF: GREF for energy:    8   -0.16832869    0.27856887
TBREF: GREF for energy:    9   -0.04593989    0.27856887
TBREF: GREF for energy:   10    0.07644890    0.27856887
TBREF: GREF for energy:   11    0.18976095    0.27856887
TBREF: GREF for energy:   12    0.28559300    0.27856887
TBREF: GREF for energy:   13    0.35683984    0.27856887
TBREF: GREF for energy:   14    0.39823471    0.27856887
TBREF: GREF for energy:   15    0.43037317    0.27856887
TBREF: GREF for energy:   16    0.50670180    0.27856887
TBREF: GREF for energy:   17    0.58137146    0.27856887
TBREF: GREF for energy:   18    0.59812998    0.25867110
TBREF: GREF for energy:   19    0.59812998    0.21887554
TBREF: GREF for energy:   20    0.59812998    0.17907999
TBREF: GREF for energy:   21    0.59812998    0.13928444
TBREF: GREF for energy:   22    0.59812998    0.09948888
TBREF: GREF for energy:   23    0.59812998    0.05969333
TBREF: GREF for energy:   24    0.59812998    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 =  -0.490115   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.448720   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.377473   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.281641   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.168329   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.045940   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.076449   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.189761   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.285593   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.356840   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.398235   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.430373   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.506702   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.581371   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.598130   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.598130   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.598130   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.598130   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.598130   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.598130   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.598130   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   1017.3981611542604     
 Born           1   2.7682863864176673E-002
 Born           2   4.8781920385507486E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   1014.5671796314891     
 Born           1   2.7471646245171472E-002
 Born           2   4.8303622053384146E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   1008.6839936881750     
 Born           1   2.7043856994906662E-002
 Born           2   4.7359451917469373E-005
 energy           4            (-0.49011450222184838,0.27856887218640025)
 Born           0   1001.9096995082873     
 Born           1   2.6864427426509817E-002
 Born           2   4.7050242310597157E-005
 energy           5            (-0.44871963214061072,0.27856887218640025)
 Born           0   982.91682363451639     
 Born           1   2.6788359972386013E-002
 Born           2   4.7241851017080824E-005
 energy           6            (-0.37747279119347060,0.27856887218640025)
 Born           0   951.72723326135008     
 Born           1   2.6718049958326155E-002
 Born           2   4.7710411542612247E-005
 energy           7            (-0.28164073771274750,0.27856887218640025)
 Born           0   912.79349052926909     
 Born           1   2.6760638811027963E-002
 Born           2   4.8663969139686882E-005
 energy           8            (-0.16832868835960321,0.27856887218640025)
 Born           0   871.13187663797214     
 Born           1   2.7049398393333372E-002
 Born           2   5.0379358390424346E-005
 energy           9       (-4.59398945425467109E-002,0.27856887218640025)
 Born           0   830.47189289431594     
 Born           1   2.7688839180035982E-002
 Born           2   5.3106755480000135E-005
 energy          10        (7.64488992745097906E-002,0.27856887218640025)
 Born           0   789.79484914163288     
 Born           1   2.8592126835096050E-002
 Born           2   5.6732860387444787E-005
 energy          11             (0.18976094862765400,0.27856887218640025)
 Born           0   739.34963959654442     
 Born           1   2.9174923753937272E-002
 Born           2   6.0048569892977947E-005
 energy          12             (0.28559300210837718,0.27856887218640025)
 Born           0   668.36740377546005     
 Born           1   2.8462748584623474E-002
 Born           2   6.0719430136521086E-005
 energy          13             (0.35683984305551736,0.27856887218640025)
 Born           0   590.60363739595698     
 Born           1   2.6472392611671225E-002
 Born           2   5.8195555348729610E-005
 energy          14             (0.39823471313675490,0.27856887218640025)
 Born           0   537.76921238558077     
 Born           1   2.4660739693857001E-002
 Born           2   5.5248799382262828E-005
 energy          15             (0.43037316911123369,0.27856887218640025)
 Born           0   495.49914769091509     
 Born           1   2.2985160999069172E-002
 Born           2   5.2298325514872611E-005
 energy          16             (0.50670179822697048,0.27856887218640025)
 Born           0   402.64082707365566     
 Born           1   1.8537567029197292E-002
 Born           2   4.3882178911154715E-005
 energy          17             (0.58137146418008023,0.27856887218640025)
 Born           0   335.56745150063290     
 Born           1   1.4321694431649689E-002
 Born           2   3.5371972734474476E-005
 energy          18             (0.59812998091490654,0.25867109560165735)
 Born           0   314.50024884048202     
 Born           1   1.3749281333615434E-002
 Born           2   3.4800409464328220E-005
 energy          19             (0.59812998091490654,0.21887554243217161)
 Born           0   291.03565511593428     
 Born           1   1.4408390306307783E-002
 Born           2   3.7509071452898532E-005
 energy          20             (0.59812998091490654,0.17907998926268587)
 Born           0   261.03283948099676     
 Born           1   1.5174822112562656E-002
 Born           2   4.0545597353534691E-005
 energy          21             (0.59812998091490654,0.13928443609320013)
 Born           0   231.93876111441682     
 Born           1   1.6027978439292902E-002
 Born           2   4.3812764601688787E-005
 energy          22        (0.59812998091490654,9.94888829237143696E-002)
 Born           0   232.85898395869745     
 Born           1   1.6907287194553703E-002
 Born           2   4.7076319724502984E-005
 energy          23        (0.59812998091490654,5.96933297542286273E-002)
 Born           0   233.98484575484935     
 Born           1   1.7697033475202347E-002
 Born           2   4.9920447531948664E-005
 energy          24        (0.59812998091490654,1.98977765847428746E-002)
 Born           0   235.32556646984142     
 Born           1   1.8236565451515072E-002
 Born           2   5.1790524638004844E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70454545
          p =  0.73489600
          d =  9.55656906
          ns  -0.00336021
          -------------------
          TOT 10.99265029

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

 Sum of valence charges of atoms (local summation)   10.992650293887598     

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

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

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


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

  Atom    1 charge in wigner seitz cell = 28.992650

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  50 charge neutrality in unit cell =    -0.007350

                old E Fermi   0.5981299809 Delta E_F =  -0.11717935E-02
                new E FERMI   0.5993017744  DOS(E_F) =     6.272185
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.007350    -0.007596
 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.   -16.032746785  VMT ZERO     0.715002588
===============================================================================

 MIXSTR   2.9999999999999999E-002
      rms-error for atom  1 :v+ + v- =  2.3794D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.7617D-02
-------------------------------------------------------------------------------

      ITERATION  50 average rms-error : v+ + v- =  2.9606D-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 = -1466.92368047 p =  -426.87286927

       valence  contribution :  s =     0.13007615 p =     0.23358685
                                d =     3.75101981
                                ns     -0.00088918
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1889.68275611
                                   band energy per atom :    4.1137936336

     coulomb  contribution :   0   1423.60767901  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00032292
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.60735609

     ex.-cor. contribution :   0   -130.09941278  1     -0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00167698
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09773580

     eff. pot. contribution     :  -2708.72444356
     total double counting contribution                 :  -1415.21482327
                                   sum of band energies :    4.1137936336
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89757938
                                eV  :           -44965.77548553
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
