# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120816
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   1030.1097042359916     
 Born           1   2.5258854911827239E-002
 Born           2   4.1228193208566319E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   1027.5152777217259     
 Born           1   2.5067182438105150E-002
 Born           2   4.0834447617487498E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   1022.1175299066608     
 Born           1   2.4673824294079567E-002
 Born           2   4.0046861188135333E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48990592118394688,0.27856887218640025)
 Born           0   1015.2026378637078     
 Born           1   2.4516120501422982E-002
 Born           2   3.9802012500138378E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44763763176064797,0.27856887218640025)
 Born           0   994.91043445597847     
 Born           1   2.4481098634184420E-002
 Born           2   4.0025611115034503E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.37488750384046321,0.27856887218640025)
 Born           0   961.56939587047634     
 Born           1   2.4481210539578725E-002
 Born           2   4.0537349261047114E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.27703342277672677,0.27856887218640025)
 Born           0   919.90926108905478     
 Born           1   2.4619569235510314E-002
 Born           2   4.1523734148634607E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.16133052317089630,0.27856887218640025)
 Born           0   875.28340854333135     
 Born           1   2.5028315438733732E-002
 Born           2   4.3239902705768659E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-3.63593625155918532E-002,0.27856887218640025)
 Born           0   831.80724591447824     
 Born           1   2.5820883149675466E-002
 Born           2   4.5934592009696322E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10         (8.86117981397125803E-002,0.27856887218640025)
 Born           0   788.91579366859628     
 Born           1   2.6939392235850540E-002
 Born           2   4.9560482051141015E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.20431469774554303,0.27856887218640025)
 Born           0   737.23139290254710     
 Born           1   2.7840386651811766E-002
 Born           2   5.3091700507691706E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.30216877880927950,0.27856887218640025)
 Born           0   665.67537542760238     
 Born           1   2.7523743139690852E-002
 Born           2   5.4354309315980125E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.37491890672946432,0.27856887218640025)
 Born           0   587.28541599226230     
 Born           1   2.5866656107365049E-002
 Born           2   5.2596462717852948E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.41718719615276312,0.27856887218640025)
 Born           0   533.92513574062002     
 Born           1   2.4234843605553027E-002
 Born           2   5.0193849962912158E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.44953423316514340,0.27856887218640025)
 Born           0   491.84130672575225     
 Born           1   2.2705914635828748E-002
 Born           2   4.7730836689424780E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.52586286228088019,0.27856887218640025)
 Born           0   399.99276227098375     
 Born           1   1.8573000419022098E-002
 Born           2   4.0549617917727783E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.60053252823398995,0.27856887218640025)
 Born           0   333.57346244011904     
 Born           1   1.4556988522039505E-002
 Born           2   3.3117418030677370E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.61729104496881626,0.25867109560165735)
 Born           0   312.68742548982635     
 Born           1   1.4110472025096332E-002
 Born           2   3.2759012481819210E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.61729104496881626,0.21887554243217161)
 Born           0   289.44593714170122     
 Born           1   1.4977940782844120E-002
 Born           2   3.5465105107965307E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.61729104496881626,0.17907998926268587)
 Born           0   259.74554775544999     
 Born           1   1.5971813437925857E-002
 Born           2   3.8492406352592745E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.61729104496881626,0.13928443609320013)
 Born           0   225.48499369335767     
 Born           1   1.7063997433700892E-002
 Born           2   4.1748124662983354E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.61729104496881626,9.94888829237143696E-002)
 Born           0   226.12154618637462     
 Born           1   1.8178149991798762E-002
 Born           2   4.5005677613027341E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.61729104496881626,5.96933297542286273E-002)
 Born           0   226.94163039888917     
 Born           1   1.9171591798490054E-002
 Born           2   4.7858059660296324E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.61729104496881626,1.98977765847428746E-002)
 Born           0   227.95238499289846     
 Born           1   1.9847219983481098E-002
 Born           2   4.9754811834348944E-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   -0.48990592    0.27856887
TBREF: GREF for energy:    5   -0.44763763    0.27856887
TBREF: GREF for energy:    6   -0.37488750    0.27856887
TBREF: GREF for energy:    7   -0.27703342    0.27856887
TBREF: GREF for energy:    8   -0.16133052    0.27856887
TBREF: GREF for energy:    9   -0.03635936    0.27856887
TBREF: GREF for energy:   10    0.08861180    0.27856887
TBREF: GREF for energy:   11    0.20431470    0.27856887
TBREF: GREF for energy:   12    0.30216878    0.27856887
TBREF: GREF for energy:   13    0.37491891    0.27856887
TBREF: GREF for energy:   14    0.41718720    0.27856887
TBREF: GREF for energy:   15    0.44953423    0.27856887
TBREF: GREF for energy:   16    0.52586286    0.27856887
TBREF: GREF for energy:   17    0.60053253    0.27856887
TBREF: GREF for energy:   18    0.61729104    0.25867110
TBREF: GREF for energy:   19    0.61729104    0.21887554
TBREF: GREF for energy:   20    0.61729104    0.17907999
TBREF: GREF for energy:   21    0.61729104    0.13928444
TBREF: GREF for energy:   22    0.61729104    0.09948888
TBREF: GREF for energy:   23    0.61729104    0.05969333
TBREF: GREF for energy:   24    0.61729104    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 =  -0.489906   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.447638   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.374888   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.277033   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.161331   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.036359   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.088612   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.204315   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.302169   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.374919   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.417187   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.449534   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.525863   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.600533   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.617291   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.617291   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.617291   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.617291   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.617291   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.617291   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.617291   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   1030.1097042359916     
 Born           1   2.5258854911827239E-002
 Born           2   4.1228193208566319E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   1027.5152777217259     
 Born           1   2.5067182438105150E-002
 Born           2   4.0834447617487498E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   1022.1175299066608     
 Born           1   2.4673824294079567E-002
 Born           2   4.0046861188135333E-005
 energy           4            (-0.48990592118394688,0.27856887218640025)
 Born           0   1015.2026378637078     
 Born           1   2.4516120501422982E-002
 Born           2   3.9802012500138378E-005
 energy           5            (-0.44763763176064797,0.27856887218640025)
 Born           0   994.91043445597847     
 Born           1   2.4481098634184420E-002
 Born           2   4.0025611115034503E-005
 energy           6            (-0.37488750384046321,0.27856887218640025)
 Born           0   961.56939587047634     
 Born           1   2.4481210539578725E-002
 Born           2   4.0537349261047114E-005
 energy           7            (-0.27703342277672677,0.27856887218640025)
 Born           0   919.90926108905478     
 Born           1   2.4619569235510314E-002
 Born           2   4.1523734148634607E-005
 energy           8            (-0.16133052317089630,0.27856887218640025)
 Born           0   875.28340854333135     
 Born           1   2.5028315438733732E-002
 Born           2   4.3239902705768659E-005
 energy           9       (-3.63593625155918532E-002,0.27856887218640025)
 Born           0   831.80724591447824     
 Born           1   2.5820883149675466E-002
 Born           2   4.5934592009696322E-005
 energy          10        (8.86117981397125803E-002,0.27856887218640025)
 Born           0   788.91579366859628     
 Born           1   2.6939392235850540E-002
 Born           2   4.9560482051141015E-005
 energy          11             (0.20431469774554303,0.27856887218640025)
 Born           0   737.23139290254710     
 Born           1   2.7840386651811766E-002
 Born           2   5.3091700507691706E-005
 energy          12             (0.30216877880927950,0.27856887218640025)
 Born           0   665.67537542760238     
 Born           1   2.7523743139690852E-002
 Born           2   5.4354309315980125E-005
 energy          13             (0.37491890672946432,0.27856887218640025)
 Born           0   587.28541599226230     
 Born           1   2.5866656107365049E-002
 Born           2   5.2596462717852948E-005
 energy          14             (0.41718719615276312,0.27856887218640025)
 Born           0   533.92513574062002     
 Born           1   2.4234843605553027E-002
 Born           2   5.0193849962912158E-005
 energy          15             (0.44953423316514340,0.27856887218640025)
 Born           0   491.84130672575225     
 Born           1   2.2705914635828748E-002
 Born           2   4.7730836689424780E-005
 energy          16             (0.52586286228088019,0.27856887218640025)
 Born           0   399.99276227098375     
 Born           1   1.8573000419022098E-002
 Born           2   4.0549617917727783E-005
 energy          17             (0.60053252823398995,0.27856887218640025)
 Born           0   333.57346244011904     
 Born           1   1.4556988522039505E-002
 Born           2   3.3117418030677370E-005
 energy          18             (0.61729104496881626,0.25867109560165735)
 Born           0   312.68742548982635     
 Born           1   1.4110472025096332E-002
 Born           2   3.2759012481819210E-005
 energy          19             (0.61729104496881626,0.21887554243217161)
 Born           0   289.44593714170122     
 Born           1   1.4977940782844120E-002
 Born           2   3.5465105107965307E-005
 energy          20             (0.61729104496881626,0.17907998926268587)
 Born           0   259.74554775544999     
 Born           1   1.5971813437925857E-002
 Born           2   3.8492406352592745E-005
 energy          21             (0.61729104496881626,0.13928443609320013)
 Born           0   225.48499369335767     
 Born           1   1.7063997433700892E-002
 Born           2   4.1748124662983354E-005
 energy          22        (0.61729104496881626,9.94888829237143696E-002)
 Born           0   226.12154618637462     
 Born           1   1.8178149991798762E-002
 Born           2   4.5005677613027341E-005
 energy          23        (0.61729104496881626,5.96933297542286273E-002)
 Born           0   226.94163039888917     
 Born           1   1.9171591798490054E-002
 Born           2   4.7858059660296324E-005
 energy          24        (0.61729104496881626,1.98977765847428746E-002)
 Born           0   227.95238499289846     
 Born           1   1.9847219983481098E-002
 Born           2   4.9754811834348944E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70450064
          p =  0.73111483
          d =  9.56514545
          ns  -0.00270145
          -------------------
          TOT 10.99805948

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

 Sum of valence charges of atoms (local summation)   10.998059476809225     

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

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

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


*******************************************************************************
                   ****** ITERATION :  13 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.998059

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  13 charge neutrality in unit cell =    -0.001941

                old E Fermi   0.6172910450 Delta E_F =  -0.31567594E-03
                new E FERMI   0.6176067209  DOS(E_F) =     6.147200
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.001941    -0.007530
 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.    25.803481522  VAV INT.   -18.520930893  VMT ZERO     0.717768681
===============================================================================

 MIXSTR   2.9999999999999999E-002
      rms-error for atom  1 :v+ + v- =  6.4009D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  4.7025D-03
-------------------------------------------------------------------------------

      ITERATION  13 average rms-error : v+ + v- =  7.9426D-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 = -1466.32516815 p =  -426.36862974

       valence  contribution :  s =     0.14446456 p =     0.24876115
                                d =     3.95570999
                                ns     -0.00083046
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1888.34569265
                                   band energy per atom :    4.3481052433

     coulomb  contribution :   0   1421.14161884  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00026575
     --------------------------------------------------------------------
     tot. coulomb contribution :   1421.14135309

     ex.-cor. contribution :   0   -130.07093268  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00133688
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06959579

     eff. pot. contribution     :  -2707.62255162
     total double counting contribution                 :  -1416.55079432
                                   sum of band energies :    4.3481052433
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89648697
                                eV  :           -44965.76062239
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
