# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120904
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   984.55224061885576     
 Born           1   2.2681743674529620E-002
 Born           2   3.5077820789524614E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   982.20628208231506     
 Born           1   2.2514800605683619E-002
 Born           2   3.4751999909995345E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   977.30233493213063     
 Born           1   2.2171827312674253E-002
 Born           2   3.4104911344505846E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48945248818086023,0.27856887218640025)
 Born           0   970.70885863701221     
 Born           1   2.2038825131122465E-002
 Born           2   3.3912997405880892E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44528547795719836,0.27856887218640025)
 Born           0   951.04405330521809     
 Born           1   2.2030352103628664E-002
 Born           2   3.4139355077952338E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.36926736396528537,0.27856887218640025)
 Born           0   918.79446542068524     
 Born           1   2.2075088708857687E-002
 Born           2   3.4645909859631212E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.26701760988872758,0.27856887218640025)
 Born           0   878.64767248166913     
 Born           1   2.2272678321849638E-002
 Born           2   3.5604618666255663E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.14611725599408454,0.27856887218640025)
 Born           0   835.94111302585782     
 Born           1   2.2755012691403721E-002
 Born           2   3.7257934040037608E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-1.55323043522224702E-002,0.27856887218640025)
 Born           0   794.80664704950550     
 Born           1   2.3644343331775591E-002
 Born           2   3.9858813974709856E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10              (0.11505264728963960,0.27856887218640025)
 Born           0   754.51303193767308     
 Born           1   2.4901859168142186E-002
 Born           2   4.3403013388984228E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.23595300118428258,0.27856887218640025)
 Born           0   704.62381975165499     
 Born           1   2.5981296881052839E-002
 Born           2   4.6930825774397761E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.33820275526084043,0.27856887218640025)
 Born           0   632.32668953391158     
 Born           1   2.5803331508413060E-002
 Born           2   4.8258400643170831E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.41422086925275348,0.27856887218640025)
 Born           0   551.76236104420514     
 Born           1   2.4197430252701258E-002
 Born           2   4.6591956660182985E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.45838787947641524,0.27856887218640025)
 Born           0   497.31951228550645     
 Born           1   2.2587242145850225E-002
 Born           2   4.4297438493464323E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.49118834949188217,0.27856887218640025)
 Born           0   456.19494689682995     
 Born           1   2.1132347565899656E-002
 Born           2   4.2044285848600486E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.56751697860761896,0.27856887218640025)
 Born           0   369.47829696306405     
 Born           1   1.7316959706675808E-002
 Born           2   3.5720134372038456E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.64218664456072871,0.27856887218640025)
 Born           0   308.22561738101484     
 Born           1   1.3658815360889550E-002
 Born           2   2.9303400334400125E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.65894516129555503,0.25867109560165735)
 Born           0   288.57576192352508     
 Born           1   1.3278944660808634E-002
 Born           2   2.9004902114323576E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.65894516129555503,0.21887554243217161)
 Born           0   266.09472319950760     
 Born           1   1.4113911971544921E-002
 Born           2   3.1325533300211672E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.65894516129555503,0.17907998926268587)
 Born           0   237.74799868005704     
 Born           1   1.5053168373774536E-002
 Born           2   3.3886043518984417E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.65894516129555503,0.13928443609320013)
 Born           0   213.45668588524597     
 Born           1   1.6066024719863171E-002
 Born           2   3.6599478526339281E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.65894516129555503,9.94888829237143696E-002)
 Born           0   213.86360647342471     
 Born           1   1.7081056552103464E-002
 Born           2   3.9276316819596946E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.65894516129555503,5.96933297542286273E-002)
 Born           0   214.42046496465451     
 Born           1   1.7974568058240204E-002
 Born           2   4.1597350829705105E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.65894516129555503,1.98977765847428746E-002)
 Born           0   215.13188357619907     
 Born           1   1.8583367383134139E-002
 Born           2   4.3148119506630287E-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   -0.48945249    0.27856887
TBREF: GREF for energy:    5   -0.44528548    0.27856887
TBREF: GREF for energy:    6   -0.36926736    0.27856887
TBREF: GREF for energy:    7   -0.26701761    0.27856887
TBREF: GREF for energy:    8   -0.14611726    0.27856887
TBREF: GREF for energy:    9   -0.01553230    0.27856887
TBREF: GREF for energy:   10    0.11505265    0.27856887
TBREF: GREF for energy:   11    0.23595300    0.27856887
TBREF: GREF for energy:   12    0.33820276    0.27856887
TBREF: GREF for energy:   13    0.41422087    0.27856887
TBREF: GREF for energy:   14    0.45838788    0.27856887
TBREF: GREF for energy:   15    0.49118835    0.27856887
TBREF: GREF for energy:   16    0.56751698    0.27856887
TBREF: GREF for energy:   17    0.64218664    0.27856887
TBREF: GREF for energy:   18    0.65894516    0.25867110
TBREF: GREF for energy:   19    0.65894516    0.21887554
TBREF: GREF for energy:   20    0.65894516    0.17907999
TBREF: GREF for energy:   21    0.65894516    0.13928444
TBREF: GREF for energy:   22    0.65894516    0.09948888
TBREF: GREF for energy:   23    0.65894516    0.05969333
TBREF: GREF for energy:   24    0.65894516    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 =  -0.489452   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.445285   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.369267   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.267018   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.146117   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.015532   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.115053   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.235953   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.338203   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.414221   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.458388   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.491188   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.567517   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.642187   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.658945   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.658945   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.658945   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.658945   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.658945   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.658945   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.658945   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   984.55224061885576     
 Born           1   2.2681743674529620E-002
 Born           2   3.5077820789524614E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   982.20628208231506     
 Born           1   2.2514800605683619E-002
 Born           2   3.4751999909995345E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   977.30233493213063     
 Born           1   2.2171827312674253E-002
 Born           2   3.4104911344505846E-005
 energy           4            (-0.48945248818086023,0.27856887218640025)
 Born           0   970.70885863701221     
 Born           1   2.2038825131122465E-002
 Born           2   3.3912997405880892E-005
 energy           5            (-0.44528547795719836,0.27856887218640025)
 Born           0   951.04405330521809     
 Born           1   2.2030352103628664E-002
 Born           2   3.4139355077952338E-005
 energy           6            (-0.36926736396528537,0.27856887218640025)
 Born           0   918.79446542068524     
 Born           1   2.2075088708857687E-002
 Born           2   3.4645909859631212E-005
 energy           7            (-0.26701760988872758,0.27856887218640025)
 Born           0   878.64767248166913     
 Born           1   2.2272678321849638E-002
 Born           2   3.5604618666255663E-005
 energy           8            (-0.14611725599408454,0.27856887218640025)
 Born           0   835.94111302585782     
 Born           1   2.2755012691403721E-002
 Born           2   3.7257934040037608E-005
 energy           9       (-1.55323043522224702E-002,0.27856887218640025)
 Born           0   794.80664704950550     
 Born           1   2.3644343331775591E-002
 Born           2   3.9858813974709856E-005
 energy          10             (0.11505264728963960,0.27856887218640025)
 Born           0   754.51303193767308     
 Born           1   2.4901859168142186E-002
 Born           2   4.3403013388984228E-005
 energy          11             (0.23595300118428258,0.27856887218640025)
 Born           0   704.62381975165499     
 Born           1   2.5981296881052839E-002
 Born           2   4.6930825774397761E-005
 energy          12             (0.33820275526084043,0.27856887218640025)
 Born           0   632.32668953391158     
 Born           1   2.5803331508413060E-002
 Born           2   4.8258400643170831E-005
 energy          13             (0.41422086925275348,0.27856887218640025)
 Born           0   551.76236104420514     
 Born           1   2.4197430252701258E-002
 Born           2   4.6591956660182985E-005
 energy          14             (0.45838787947641524,0.27856887218640025)
 Born           0   497.31951228550645     
 Born           1   2.2587242145850225E-002
 Born           2   4.4297438493464323E-005
 energy          15             (0.49118834949188217,0.27856887218640025)
 Born           0   456.19494689682995     
 Born           1   2.1132347565899656E-002
 Born           2   4.2044285848600486E-005
 energy          16             (0.56751697860761896,0.27856887218640025)
 Born           0   369.47829696306405     
 Born           1   1.7316959706675808E-002
 Born           2   3.5720134372038456E-005
 energy          17             (0.64218664456072871,0.27856887218640025)
 Born           0   308.22561738101484     
 Born           1   1.3658815360889550E-002
 Born           2   2.9303400334400125E-005
 energy          18             (0.65894516129555503,0.25867109560165735)
 Born           0   288.57576192352508     
 Born           1   1.3278944660808634E-002
 Born           2   2.9004902114323576E-005
 energy          19             (0.65894516129555503,0.21887554243217161)
 Born           0   266.09472319950760     
 Born           1   1.4113911971544921E-002
 Born           2   3.1325533300211672E-005
 energy          20             (0.65894516129555503,0.17907998926268587)
 Born           0   237.74799868005704     
 Born           1   1.5053168373774536E-002
 Born           2   3.3886043518984417E-005
 energy          21             (0.65894516129555503,0.13928443609320013)
 Born           0   213.45668588524597     
 Born           1   1.6066024719863171E-002
 Born           2   3.6599478526339281E-005
 energy          22        (0.65894516129555503,9.94888829237143696E-002)
 Born           0   213.86360647342471     
 Born           1   1.7081056552103464E-002
 Born           2   3.9276316819596946E-005
 energy          23        (0.65894516129555503,5.96933297542286273E-002)
 Born           0   214.42046496465451     
 Born           1   1.7974568058240204E-002
 Born           2   4.1597350829705105E-005
 energy          24        (0.65894516129555503,1.98977765847428746E-002)
 Born           0   215.13188357619907     
 Born           1   1.8583367383134139E-002
 Born           2   4.3148119506630287E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70130667
          p =  0.74734340
          d =  9.55359940
          ns  -0.00251054
          -------------------
          TOT 10.99973894

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

 Sum of valence charges of atoms (local summation)   10.999738937841947     

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

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

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


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

  Atom    1 charge in wigner seitz cell = 28.999739

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.000261

                old E Fermi   0.6589451613 Delta E_F =  -0.45009250E-04
                new E FERMI   0.6589901705  DOS(E_F) =     5.800189
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.000261    -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.   -16.395405321  VMT ZERO     0.724903563
===============================================================================

 MIXSTR   5.0000000000000003E-002
      rms-error for atom  1 :v+ + v- =  4.2049D-05
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.6763D-06
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  4.2083D-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 =     0.15876862 p =     0.27522590
                                d =     4.24990119
                                ns     -0.00087355
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1887.21222156
                                   band energy per atom :    4.6830221679

     coulomb  contribution :   0   1422.77589354  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00025993
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.77563362

     ex.-cor. contribution :   0   -130.09199957  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00126345
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09073612

     eff. pot. contribution     :  -2710.37084923
     total double counting contribution                 :  -1417.68595173
                                   sum of band energies :    4.6830221679
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89817330
                                eV  :           -44965.78356627
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
