# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120843
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   984.55227730265392     
 Born           1   2.2681969592919047E-002
 Born           2   3.5078348393594571E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   982.20631848798701     
 Born           1   2.2515024617865954E-002
 Born           2   3.4752522380023321E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   977.30237074488105     
 Born           1   2.2172047353204549E-002
 Born           2   3.4105423322114029E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48945339211103422,0.27856887218640025)
 Born           0   970.70930355683663     
 Born           1   2.2039044297500247E-002
 Born           2   3.3913502532503727E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44529016703536950,0.27856887218640025)
 Born           0   951.04614042916126     
 Born           1   2.2030571474342092E-002
 Born           2   3.4139843415229604E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.36927856785644630,0.27856887218640025)
 Born           0   918.79910350527439     
 Born           1   2.2075298318590803E-002
 Born           2   3.4646349734411407E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.26703757666535194,0.27856887218640025)
 Born           0   878.65518299104485     
 Born           1   2.2272849556223787E-002
 Born           2   3.5604942826913147E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.14614758402744965,0.27856887218640025)
 Born           0   835.95124079546565     
 Born           1   2.2755089089707196E-002
 Born           2   3.7258016417838302E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-1.55738236200782532E-002,0.27856887218640025)
 Born           0   794.81921634617686     
 Born           1   2.3644246298776959E-002
 Born           2   3.9858465449063776E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10              (0.11499993678729313,0.27856887218640025)
 Born           0   754.53064149374961     
 Born           1   2.4901582786551926E-002
 Born           2   4.3402132534950627E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.23588992942519535,0.27856887218640025)
 Born           0   704.65743890406986     
 Born           1   2.5981236773684507E-002
 Born           2   4.6930024756237472E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.33813092061628980,0.27856887218640025)
 Born           0   632.39197855215878     
 Born           1   2.5804450618789793E-002
 Born           2   4.8259489357558632E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.41414251979521305,0.27856887218640025)
 Born           0   551.85564850600224     
 Born           1   2.4200149493511906E-002
 Born           2   4.6595967778113951E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.45830574487087766,0.27856887218640025)
 Born           0   497.42287680359533     
 Born           1   2.2590910851299613E-002
 Born           2   4.4303309316660317E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.49110531095617060,0.27856887218640025)
 Born           0   456.29787906707492     
 Born           1   2.1136499720417631E-002
 Born           2   4.2051204139006183E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.56743394007190739,0.27856887218640025)
 Born           0   369.56095334465084     
 Born           1   1.7321410624267577E-002
 Born           2   3.5728024130885299E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.64210360602501715,0.27856887218640025)
 Born           0   308.27919600527520     
 Born           1   1.3662806490500241E-002
 Born           2   2.9310767573164529E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.65886212275984346,0.25867109560165735)
 Born           0   288.62388609412409     
 Born           1   1.3283094470889089E-002
 Born           2   2.9012681106570303E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.65886212275984346,0.21887554243217161)
 Born           0   266.14310421408771     
 Born           1   1.4118802277548057E-002
 Born           2   3.1334852433010777E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.65886212275984346,0.17907998926268587)
 Born           0   237.79390430685976     
 Born           1   1.5058971428642253E-002
 Born           2   3.3897300607018028E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.65886212275984346,0.13928443609320013)
 Born           0   213.47533687701329     
 Born           1   1.6072915474218404E-002
 Born           2   3.6613088902194915E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.65886212275984346,9.94888829237143696E-002)
 Born           0   213.88241490834565     
 Born           1   1.7089154576916569E-002
 Born           2   3.9292581258223000E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.65886212275984346,5.96933297542286273E-002)
 Born           0   214.43944940475558     
 Born           1   1.7983834239791281E-002
 Born           2   4.1616214687980158E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.65886212275984346,1.98977765847428746E-002)
 Born           0   215.15106470955098     
 Born           1   1.8593491773698283E-002
 Born           2   4.3168906644623659E-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   -0.48945339    0.27856887
TBREF: GREF for energy:    5   -0.44529017    0.27856887
TBREF: GREF for energy:    6   -0.36927857    0.27856887
TBREF: GREF for energy:    7   -0.26703758    0.27856887
TBREF: GREF for energy:    8   -0.14614758    0.27856887
TBREF: GREF for energy:    9   -0.01557382    0.27856887
TBREF: GREF for energy:   10    0.11499994    0.27856887
TBREF: GREF for energy:   11    0.23588993    0.27856887
TBREF: GREF for energy:   12    0.33813092    0.27856887
TBREF: GREF for energy:   13    0.41414252    0.27856887
TBREF: GREF for energy:   14    0.45830574    0.27856887
TBREF: GREF for energy:   15    0.49110531    0.27856887
TBREF: GREF for energy:   16    0.56743394    0.27856887
TBREF: GREF for energy:   17    0.64210361    0.27856887
TBREF: GREF for energy:   18    0.65886212    0.25867110
TBREF: GREF for energy:   19    0.65886212    0.21887554
TBREF: GREF for energy:   20    0.65886212    0.17907999
TBREF: GREF for energy:   21    0.65886212    0.13928444
TBREF: GREF for energy:   22    0.65886212    0.09948888
TBREF: GREF for energy:   23    0.65886212    0.05969333
TBREF: GREF for energy:   24    0.65886212    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 =  -0.489453   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.445290   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.369279   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.267038   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.146148   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.015574   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.115000   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.235890   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.338131   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.414143   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.458306   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.491105   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.567434   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.642104   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.658862   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.658862   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.658862   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.658862   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.658862   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.658862   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.658862   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   984.55227730265392     
 Born           1   2.2681969592919047E-002
 Born           2   3.5078348393594571E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   982.20631848798701     
 Born           1   2.2515024617865954E-002
 Born           2   3.4752522380023321E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   977.30237074488105     
 Born           1   2.2172047353204549E-002
 Born           2   3.4105423322114029E-005
 energy           4            (-0.48945339211103422,0.27856887218640025)
 Born           0   970.70930355683663     
 Born           1   2.2039044297500247E-002
 Born           2   3.3913502532503727E-005
 energy           5            (-0.44529016703536950,0.27856887218640025)
 Born           0   951.04614042916126     
 Born           1   2.2030571474342092E-002
 Born           2   3.4139843415229604E-005
 energy           6            (-0.36927856785644630,0.27856887218640025)
 Born           0   918.79910350527439     
 Born           1   2.2075298318590803E-002
 Born           2   3.4646349734411407E-005
 energy           7            (-0.26703757666535194,0.27856887218640025)
 Born           0   878.65518299104485     
 Born           1   2.2272849556223787E-002
 Born           2   3.5604942826913147E-005
 energy           8            (-0.14614758402744965,0.27856887218640025)
 Born           0   835.95124079546565     
 Born           1   2.2755089089707196E-002
 Born           2   3.7258016417838302E-005
 energy           9       (-1.55738236200782532E-002,0.27856887218640025)
 Born           0   794.81921634617686     
 Born           1   2.3644246298776959E-002
 Born           2   3.9858465449063776E-005
 energy          10             (0.11499993678729313,0.27856887218640025)
 Born           0   754.53064149374961     
 Born           1   2.4901582786551926E-002
 Born           2   4.3402132534950627E-005
 energy          11             (0.23588992942519535,0.27856887218640025)
 Born           0   704.65743890406986     
 Born           1   2.5981236773684507E-002
 Born           2   4.6930024756237472E-005
 energy          12             (0.33813092061628980,0.27856887218640025)
 Born           0   632.39197855215878     
 Born           1   2.5804450618789793E-002
 Born           2   4.8259489357558632E-005
 energy          13             (0.41414251979521305,0.27856887218640025)
 Born           0   551.85564850600224     
 Born           1   2.4200149493511906E-002
 Born           2   4.6595967778113951E-005
 energy          14             (0.45830574487087766,0.27856887218640025)
 Born           0   497.42287680359533     
 Born           1   2.2590910851299613E-002
 Born           2   4.4303309316660317E-005
 energy          15             (0.49110531095617060,0.27856887218640025)
 Born           0   456.29787906707492     
 Born           1   2.1136499720417631E-002
 Born           2   4.2051204139006183E-005
 energy          16             (0.56743394007190739,0.27856887218640025)
 Born           0   369.56095334465084     
 Born           1   1.7321410624267577E-002
 Born           2   3.5728024130885299E-005
 energy          17             (0.64210360602501715,0.27856887218640025)
 Born           0   308.27919600527520     
 Born           1   1.3662806490500241E-002
 Born           2   2.9310767573164529E-005
 energy          18             (0.65886212275984346,0.25867109560165735)
 Born           0   288.62388609412409     
 Born           1   1.3283094470889089E-002
 Born           2   2.9012681106570303E-005
 energy          19             (0.65886212275984346,0.21887554243217161)
 Born           0   266.14310421408771     
 Born           1   1.4118802277548057E-002
 Born           2   3.1334852433010777E-005
 energy          20             (0.65886212275984346,0.17907998926268587)
 Born           0   237.79390430685976     
 Born           1   1.5058971428642253E-002
 Born           2   3.3897300607018028E-005
 energy          21             (0.65886212275984346,0.13928443609320013)
 Born           0   213.47533687701329     
 Born           1   1.6072915474218404E-002
 Born           2   3.6613088902194915E-005
 energy          22        (0.65886212275984346,9.94888829237143696E-002)
 Born           0   213.88241490834565     
 Born           1   1.7089154576916569E-002
 Born           2   3.9292581258223000E-005
 energy          23        (0.65886212275984346,5.96933297542286273E-002)
 Born           0   214.43944940475558     
 Born           1   1.7983834239791281E-002
 Born           2   4.1616214687980158E-005
 energy          24        (0.65886212275984346,1.98977765847428746E-002)
 Born           0   215.15106470955098     
 Born           1   1.8593491773698283E-002
 Born           2   4.3168906644623659E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70127390
          p =  0.74728256
          d =  9.55347186
          ns  -0.00251046
          -------------------
          TOT 10.99951786

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

 Sum of valence charges of atoms (local summation)   10.999517857838397     

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

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

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


*******************************************************************************
                   ****** ITERATION :   8 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.999518

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.000482

                old E Fermi   0.6588621228 Delta E_F =  -0.83038536E-04
                new E FERMI   0.6589451613  DOS(E_F) =     5.806246
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.000482    -0.007832
 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.    22.617360656  VAV INT.   -16.395367880  VMT ZERO     0.724901907
===============================================================================

 MIXSTR   5.0000000000000003E-002
      rms-error for atom  1 :v+ + v- =  4.5657D-05
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.9521D-06
-------------------------------------------------------------------------------

      ITERATION   8 average rms-error : v+ + v- =  4.5698D-05
-------------------------------------------------------------------------------
                    mixing factor used :     5.00D-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 = -1465.98597355 p =  -425.90927019

       valence  contribution :  s =     0.15889320 p =     0.27518533
                                d =     4.24982012
                                ns     -0.00087348
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1887.21221856
                                   band energy per atom :    4.6830251693

     coulomb  contribution :   0   1422.77664850  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00025992
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.77638858

     ex.-cor. contribution :   0   -130.09203095  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00126344
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09076751

     eff. pot. contribution     :  -2710.37157279
     total double counting contribution                 :  -1417.68595173
                                   sum of band energies :    4.6830251693
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89817029
                                eV  :           -44965.78352537
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
