# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120917
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   1027.7964703035541     
 Born           1   2.3655084550206314E-002
 Born           2   3.6722240309847459E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   1025.2982530352494     
 Born           1   2.3476153699154637E-002
 Born           2   3.6372504882218922E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   1020.0964015165637     
 Born           1   2.3108221887768253E-002
 Born           2   3.5674549214180574E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48979234943678729,0.27856887218640025)
 Born           0   1013.1832226141174     
 Born           1   2.2963440851716744E-002
 Born           2   3.5462047791555070E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44704848581135137,0.27856887218640025)
 Born           0   992.61126092490781     
 Born           1   2.2943413655420086E-002
 Born           2   3.5680269445856649E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.37347982266031021,0.27856887218640025)
 Born           0   958.81334749892847     
 Born           1   2.2967454492514579E-002
 Born           2   3.6172192874682919E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.27452475366536877,0.27856887218640025)
 Born           0   916.58956887264401     
 Born           1   2.3134302664902157E-002
 Born           2   3.7107984991938622E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.15752004329511571,0.27856887218640025)
 Born           0   871.38208285633641     
 Born           1   2.3572016792195730E-002
 Born           2   3.8722885315013525E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-3.11427916711519703E-002,0.27856887218640025)
 Born           0   827.40988038746525     
 Born           1   2.4394030535767261E-002
 Born           2   4.1252251784386835E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10         (9.52344599528117813E-002,0.27856887218640025)
 Born           0   784.20420922023993     
 Born           1   2.5553305314925039E-002
 Born           2   4.4670051238553477E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.21223917032306475,0.27856887218640025)
 Born           0   732.35594976838479     
 Born           1   2.6530783304219503E-002
 Born           2   4.8051697075126535E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.31119423931800627,0.27856887218640025)
 Born           0   660.50904092299515     
 Born           1   2.6337638955339231E-002
 Born           2   4.9372396456677486E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.38476290246904749,0.27856887218640025)
 Born           0   581.66689211412711     
 Born           1   2.4813936987180790E-002
 Born           2   4.7873513286231668E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.42750676609448329,0.27856887218640025)
 Born           0   528.03855867308414     
 Born           1   2.3273019573443545E-002
 Born           2   4.5721388241296261E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.45996737485402317,0.27856887218640025)
 Born           0   486.14729106102345     
 Born           1   2.1830241401324099E-002
 Born           2   4.3513310176982794E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.53629600396975996,0.27856887218640025)
 Born           0   395.32483416111506     
 Born           1   1.7926551627105068E-002
 Born           2   3.7072434435674453E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.61096566992286971,0.27856887218640025)
 Born           0   329.87356793050492     
 Born           1   1.4116370712950969E-002
 Born           2   3.0386323538315737E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.62772418665769603,0.25867109560165735)
 Born           0   309.21660610962505     
 Born           1   1.3719118199064824E-002
 Born           2   3.0094472534748997E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.62772418665769603,0.21887554243217161)
 Born           0   286.12178196902494     
 Born           1   1.4602912598845280E-002
 Born           2   3.2597432672171155E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.62772418665769603,0.17907998926268587)
 Born           0   256.67060076628547     
 Born           1   1.5610319551857869E-002
 Born           2   3.5391586270072562E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.62772418665769603,0.13928443609320013)
 Born           0   222.43978805840550     
 Born           1   1.6712166264240106E-002
 Born           2   3.8390915363424263E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.62772418665769603,9.94888829237143696E-002)
 Born           0   222.97625811444627     
 Born           1   1.7831743591486579E-002
 Born           2   4.1387944304962352E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.62772418665769603,5.96933297542286273E-002)
 Born           0   223.68658378315925     
 Born           1   1.8827509155708980E-002
 Born           2   4.4012096217206198E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.62772418665769603,1.98977765847428746E-002)
 Born           0   224.57709610549409     
 Born           1   1.9505051884922534E-002
 Born           2   4.5763190804185489E-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   -0.48979235    0.27856887
TBREF: GREF for energy:    5   -0.44704849    0.27856887
TBREF: GREF for energy:    6   -0.37347982    0.27856887
TBREF: GREF for energy:    7   -0.27452475    0.27856887
TBREF: GREF for energy:    8   -0.15752004    0.27856887
TBREF: GREF for energy:    9   -0.03114279    0.27856887
TBREF: GREF for energy:   10    0.09523446    0.27856887
TBREF: GREF for energy:   11    0.21223917    0.27856887
TBREF: GREF for energy:   12    0.31119424    0.27856887
TBREF: GREF for energy:   13    0.38476290    0.27856887
TBREF: GREF for energy:   14    0.42750677    0.27856887
TBREF: GREF for energy:   15    0.45996737    0.27856887
TBREF: GREF for energy:   16    0.53629600    0.27856887
TBREF: GREF for energy:   17    0.61096567    0.27856887
TBREF: GREF for energy:   18    0.62772419    0.25867110
TBREF: GREF for energy:   19    0.62772419    0.21887554
TBREF: GREF for energy:   20    0.62772419    0.17907999
TBREF: GREF for energy:   21    0.62772419    0.13928444
TBREF: GREF for energy:   22    0.62772419    0.09948888
TBREF: GREF for energy:   23    0.62772419    0.05969333
TBREF: GREF for energy:   24    0.62772419    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 =  -0.489792   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.447048   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.373480   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.274525   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.157520   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.031143   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.095234   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.212239   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.311194   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.384763   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.427507   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.459967   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.536296   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.610966   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.627724   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.627724   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.627724   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.627724   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.627724   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.627724   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.627724   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   1027.7964703035541     
 Born           1   2.3655084550206314E-002
 Born           2   3.6722240309847459E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   1025.2982530352494     
 Born           1   2.3476153699154637E-002
 Born           2   3.6372504882218922E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   1020.0964015165637     
 Born           1   2.3108221887768253E-002
 Born           2   3.5674549214180574E-005
 energy           4            (-0.48979234943678729,0.27856887218640025)
 Born           0   1013.1832226141174     
 Born           1   2.2963440851716744E-002
 Born           2   3.5462047791555070E-005
 energy           5            (-0.44704848581135137,0.27856887218640025)
 Born           0   992.61126092490781     
 Born           1   2.2943413655420086E-002
 Born           2   3.5680269445856649E-005
 energy           6            (-0.37347982266031021,0.27856887218640025)
 Born           0   958.81334749892847     
 Born           1   2.2967454492514579E-002
 Born           2   3.6172192874682919E-005
 energy           7            (-0.27452475366536877,0.27856887218640025)
 Born           0   916.58956887264401     
 Born           1   2.3134302664902157E-002
 Born           2   3.7107984991938622E-005
 energy           8            (-0.15752004329511571,0.27856887218640025)
 Born           0   871.38208285633641     
 Born           1   2.3572016792195730E-002
 Born           2   3.8722885315013525E-005
 energy           9       (-3.11427916711519703E-002,0.27856887218640025)
 Born           0   827.40988038746525     
 Born           1   2.4394030535767261E-002
 Born           2   4.1252251784386835E-005
 energy          10        (9.52344599528117813E-002,0.27856887218640025)
 Born           0   784.20420922023993     
 Born           1   2.5553305314925039E-002
 Born           2   4.4670051238553477E-005
 energy          11             (0.21223917032306475,0.27856887218640025)
 Born           0   732.35594976838479     
 Born           1   2.6530783304219503E-002
 Born           2   4.8051697075126535E-005
 energy          12             (0.31119423931800627,0.27856887218640025)
 Born           0   660.50904092299515     
 Born           1   2.6337638955339231E-002
 Born           2   4.9372396456677486E-005
 energy          13             (0.38476290246904749,0.27856887218640025)
 Born           0   581.66689211412711     
 Born           1   2.4813936987180790E-002
 Born           2   4.7873513286231668E-005
 energy          14             (0.42750676609448329,0.27856887218640025)
 Born           0   528.03855867308414     
 Born           1   2.3273019573443545E-002
 Born           2   4.5721388241296261E-005
 energy          15             (0.45996737485402317,0.27856887218640025)
 Born           0   486.14729106102345     
 Born           1   2.1830241401324099E-002
 Born           2   4.3513310176982794E-005
 energy          16             (0.53629600396975996,0.27856887218640025)
 Born           0   395.32483416111506     
 Born           1   1.7926551627105068E-002
 Born           2   3.7072434435674453E-005
 energy          17             (0.61096566992286971,0.27856887218640025)
 Born           0   329.87356793050492     
 Born           1   1.4116370712950969E-002
 Born           2   3.0386323538315737E-005
 energy          18             (0.62772418665769603,0.25867109560165735)
 Born           0   309.21660610962505     
 Born           1   1.3719118199064824E-002
 Born           2   3.0094472534748997E-005
 energy          19             (0.62772418665769603,0.21887554243217161)
 Born           0   286.12178196902494     
 Born           1   1.4602912598845280E-002
 Born           2   3.2597432672171155E-005
 energy          20             (0.62772418665769603,0.17907998926268587)
 Born           0   256.67060076628547     
 Born           1   1.5610319551857869E-002
 Born           2   3.5391586270072562E-005
 energy          21             (0.62772418665769603,0.13928443609320013)
 Born           0   222.43978805840550     
 Born           1   1.6712166264240106E-002
 Born           2   3.8390915363424263E-005
 energy          22        (0.62772418665769603,9.94888829237143696E-002)
 Born           0   222.97625811444627     
 Born           1   1.7831743591486579E-002
 Born           2   4.1387944304962352E-005
 energy          23        (0.62772418665769603,5.96933297542286273E-002)
 Born           0   223.68658378315925     
 Born           1   1.8827509155708980E-002
 Born           2   4.4012096217206198E-005
 energy          24        (0.62772418665769603,1.98977765847428746E-002)
 Born           0   224.57709610549409     
 Born           1   1.9505051884922534E-002
 Born           2   4.5763190804185489E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70399878
          p =  0.73228221
          d =  9.56604292
          ns  -0.00247495
          -------------------
          TOT 10.99984895

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

 Sum of valence charges of atoms (local summation)   10.999848954402195     

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

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

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


*******************************************************************************
                   ****** ITERATION :   1 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.999849

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.000151

                old E Fermi   0.6277241867 Delta E_F =  -0.24940525E-04
                new E FERMI   0.6277491272  DOS(E_F) =     6.056232
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.000151    -0.007554
 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.   -18.525819847  VMT ZERO     0.717958150
===============================================================================

 MIXSTR   5.0000000000000003E-002
      rms-error for atom  1 :v+ + v- =  6.7677D-05
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.1412D-06
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  6.7750D-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 = -1466.12919851 p =  -426.18944967

       valence  contribution :  s =     0.14990602 p =     0.25609685
                                d =     4.04700996
                                ns     -0.00080896
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1887.86644431
                                   band energy per atom :    4.4522038649

     coulomb  contribution :   0   1421.09457389  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00024740
     --------------------------------------------------------------------
     tot. coulomb contribution :   1421.09432649

     ex.-cor. contribution :   0   -130.06701801  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00122400
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06579402

     eff. pot. contribution     :  -2708.05849835
     total double counting contribution                 :  -1417.02996587
                                   sum of band energies :    4.4522038649
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89641018
                                eV  :           -44965.75957766
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
