# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120857
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   939.19866515241574     
 Born           1   2.1935564109129894E-002
 Born           2   3.4086435930088616E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   937.03986978522562     
 Born           1   2.1781893313776592E-002
 Born           2   3.3784801416749255E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   932.50725623607241     
 Born           1   2.1465893823740079E-002
 Born           2   3.3186515812580925E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48901737412524254,0.27856887218640025)
 Born           0   926.23244667053723     
 Born           1   2.1343901224235309E-002
 Born           2   3.3013055959481722E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44302835248576483,0.27856887218640025)
 Born           0   907.36071098683601     
 Born           1   2.1340967994369540E-002
 Born           2   3.3243240398945894E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.36387428089109214,0.27856887218640025)
 Born           0   876.47719752679257     
 Born           1   2.1396529686572265E-002
 Born           2   3.3758908064574859E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.25740644145515806,0.27856887218640025)
 Born           0   838.19327368541110     
 Born           1   2.1612755141520161E-002
 Born           2   3.4737789931171008E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.13151861333808726,0.27856887218640025)
 Born           0   797.79178283860892     
 Born           1   2.2127862872787927E-002
 Born           2   3.6435855353432552E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9         (4.45332898800654409E-003,0.27856887218640025)
 Born           0   759.38242630588286     
 Born           1   2.3076591977590738E-002
 Born           2   3.9132769447814360E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10              (0.14042527131410035,0.27856887218640025)
 Born           0   722.02106700798981     
 Born           1   2.4431863745724935E-002
 Born           2   4.2853794461929563E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.26631309943117110,0.27856887218640025)
 Born           0   674.11699002884370     
 Born           1   2.5613210354346213E-002
 Born           2   4.6584061822888002E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.37278093886710523,0.27856887218640025)
 Born           0   601.04510337528347     
 Born           1   2.5422273159772857E-002
 Born           2   4.7903121401557934E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.45193501046177798,0.27856887218640025)
 Born           0   518.32496012757088     
 Born           1   2.3680203946417261E-002
 Born           2   4.5967181912024658E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.49792403210125558,0.27856887218640025)
 Born           0   462.94473768536488     
 Born           1   2.1963729639777555E-002
 Born           2   4.3443681610924099E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.53115961617234020,0.27856887218640025)
 Born           0   422.78974501469008     
 Born           1   2.0480871003972192E-002
 Born           2   4.1095030052189041E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.60748824528807699,0.27856887218640025)
 Born           0   340.81407408651995     
 Born           1   1.6736767220059613E-002
 Born           2   3.4795297597819612E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.68215791124118674,0.27856887218640025)
 Born           0   284.10837153829698     
 Born           1   1.3219428178893350E-002
 Born           2   2.8563937008607963E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.69891642797601305,0.25867109560165735)
 Born           0   265.58728286852710     
 Born           1   1.2849910644458819E-002
 Born           2   2.8247330941595673E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.69891642797601305,0.21887554243217161)
 Born           0   243.91879391214522     
 Born           1   1.3626135071346052E-002
 Born           2   3.0401024969083735E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.69891642797601305,0.17907998926268587)
 Born           0   216.93679180354255     
 Born           1   1.4487892561604286E-002
 Born           2   3.2748520045390600E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.69891642797601305,0.13928443609320013)
 Born           0   202.19628466975459     
 Born           1   1.5404446112032828E-002
 Born           2   3.5203976422304883E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.69891642797601305,9.94888829237143696E-002)
 Born           0   202.43794989470598     
 Born           1   1.6311285623194723E-002
 Born           2   3.7596535037133397E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.69891642797601305,5.96933297542286273E-002)
 Born           0   202.80426107224486     
 Born           1   1.7103133300033737E-002
 Born           2   3.9654239507509213E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.69891642797601305,1.98977765847428746E-002)
 Born           0   203.29825034906526     
 Born           1   1.7646191030583212E-002
 Born           2   4.1036713660289913E-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   -0.48901737    0.27856887
TBREF: GREF for energy:    5   -0.44302835    0.27856887
TBREF: GREF for energy:    6   -0.36387428    0.27856887
TBREF: GREF for energy:    7   -0.25740644    0.27856887
TBREF: GREF for energy:    8   -0.13151861    0.27856887
TBREF: GREF for energy:    9    0.00445333    0.27856887
TBREF: GREF for energy:   10    0.14042527    0.27856887
TBREF: GREF for energy:   11    0.26631310    0.27856887
TBREF: GREF for energy:   12    0.37278094    0.27856887
TBREF: GREF for energy:   13    0.45193501    0.27856887
TBREF: GREF for energy:   14    0.49792403    0.27856887
TBREF: GREF for energy:   15    0.53115962    0.27856887
TBREF: GREF for energy:   16    0.60748825    0.27856887
TBREF: GREF for energy:   17    0.68215791    0.27856887
TBREF: GREF for energy:   18    0.69891643    0.25867110
TBREF: GREF for energy:   19    0.69891643    0.21887554
TBREF: GREF for energy:   20    0.69891643    0.17907999
TBREF: GREF for energy:   21    0.69891643    0.13928444
TBREF: GREF for energy:   22    0.69891643    0.09948888
TBREF: GREF for energy:   23    0.69891643    0.05969333
TBREF: GREF for energy:   24    0.69891643    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 =  -0.489017   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.443028   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.363874   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.257406   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.131519   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =   0.004453   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.140425   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.266313   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.372781   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.451935   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.497924   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.531160   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.607488   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.682158   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.698916   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.698916   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.698916   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.698916   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.698916   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.698916   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.698916   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   939.19866515241574     
 Born           1   2.1935564109129894E-002
 Born           2   3.4086435930088616E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   937.03986978522562     
 Born           1   2.1781893313776592E-002
 Born           2   3.3784801416749255E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   932.50725623607241     
 Born           1   2.1465893823740079E-002
 Born           2   3.3186515812580925E-005
 energy           4            (-0.48901737412524254,0.27856887218640025)
 Born           0   926.23244667053723     
 Born           1   2.1343901224235309E-002
 Born           2   3.3013055959481722E-005
 energy           5            (-0.44302835248576483,0.27856887218640025)
 Born           0   907.36071098683601     
 Born           1   2.1340967994369540E-002
 Born           2   3.3243240398945894E-005
 energy           6            (-0.36387428089109214,0.27856887218640025)
 Born           0   876.47719752679257     
 Born           1   2.1396529686572265E-002
 Born           2   3.3758908064574859E-005
 energy           7            (-0.25740644145515806,0.27856887218640025)
 Born           0   838.19327368541110     
 Born           1   2.1612755141520161E-002
 Born           2   3.4737789931171008E-005
 energy           8            (-0.13151861333808726,0.27856887218640025)
 Born           0   797.79178283860892     
 Born           1   2.2127862872787927E-002
 Born           2   3.6435855353432552E-005
 energy           9        (4.45332898800654409E-003,0.27856887218640025)
 Born           0   759.38242630588286     
 Born           1   2.3076591977590738E-002
 Born           2   3.9132769447814360E-005
 energy          10             (0.14042527131410035,0.27856887218640025)
 Born           0   722.02106700798981     
 Born           1   2.4431863745724935E-002
 Born           2   4.2853794461929563E-005
 energy          11             (0.26631309943117110,0.27856887218640025)
 Born           0   674.11699002884370     
 Born           1   2.5613210354346213E-002
 Born           2   4.6584061822888002E-005
 energy          12             (0.37278093886710523,0.27856887218640025)
 Born           0   601.04510337528347     
 Born           1   2.5422273159772857E-002
 Born           2   4.7903121401557934E-005
 energy          13             (0.45193501046177798,0.27856887218640025)
 Born           0   518.32496012757088     
 Born           1   2.3680203946417261E-002
 Born           2   4.5967181912024658E-005
 energy          14             (0.49792403210125558,0.27856887218640025)
 Born           0   462.94473768536488     
 Born           1   2.1963729639777555E-002
 Born           2   4.3443681610924099E-005
 energy          15             (0.53115961617234020,0.27856887218640025)
 Born           0   422.78974501469008     
 Born           1   2.0480871003972192E-002
 Born           2   4.1095030052189041E-005
 energy          16             (0.60748824528807699,0.27856887218640025)
 Born           0   340.81407408651995     
 Born           1   1.6736767220059613E-002
 Born           2   3.4795297597819612E-005
 energy          17             (0.68215791124118674,0.27856887218640025)
 Born           0   284.10837153829698     
 Born           1   1.3219428178893350E-002
 Born           2   2.8563937008607963E-005
 energy          18             (0.69891642797601305,0.25867109560165735)
 Born           0   265.58728286852710     
 Born           1   1.2849910644458819E-002
 Born           2   2.8247330941595673E-005
 energy          19             (0.69891642797601305,0.21887554243217161)
 Born           0   243.91879391214522     
 Born           1   1.3626135071346052E-002
 Born           2   3.0401024969083735E-005
 energy          20             (0.69891642797601305,0.17907998926268587)
 Born           0   216.93679180354255     
 Born           1   1.4487892561604286E-002
 Born           2   3.2748520045390600E-005
 energy          21             (0.69891642797601305,0.13928443609320013)
 Born           0   202.19628466975459     
 Born           1   1.5404446112032828E-002
 Born           2   3.5203976422304883E-005
 energy          22        (0.69891642797601305,9.94888829237143696E-002)
 Born           0   202.43794989470598     
 Born           1   1.6311285623194723E-002
 Born           2   3.7596535037133397E-005
 energy          23        (0.69891642797601305,5.96933297542286273E-002)
 Born           0   202.80426107224486     
 Born           1   1.7103133300033737E-002
 Born           2   3.9654239507509213E-005
 energy          24        (0.69891642797601305,1.98977765847428746E-002)
 Born           0   203.29825034906526     
 Born           1   1.7646191030583212E-002
 Born           2   4.1036713660289913E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.69845283
          p =  0.76288214
          d =  9.54088530
          ns  -0.00253127
          -------------------
          TOT 10.99968900

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

 Sum of valence charges of atoms (local summation)   10.999689003274122     

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

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

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


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

  Atom    1 charge in wigner seitz cell = 28.999689

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.000311

                old E Fermi   0.6989164280 Delta E_F =  -0.56279979E-04
                new E FERMI   0.6989727080  DOS(E_F) =     5.525886
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.000311    -0.008128
 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.    21.077940469  VAV INT.   -15.541656232  VMT ZERO     0.737342259
===============================================================================

 MIXSTR   5.0000000000000003E-002
      rms-error for atom  1 :v+ + v- =  5.3544D-05
      rms-error non spherical contribution for atom   1 :v+ + v- =  2.4022D-06
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  5.3598D-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 = -1465.79566522 p =  -425.53640529

       valence  contribution :  s =     0.17234877 p =     0.30065916
                                d =     4.52235140
                                ns     -0.00095465
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1886.33766583
                                   band energy per atom :    4.9944046815

     coulomb  contribution :   0   1423.24280091  1      0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.00027225
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.24252866

     ex.-cor. contribution :   0   -130.12068096  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00129734
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11938362

     eff. pot. contribution     :  -2711.68402922
     total double counting contribution                 :  -1418.56088418
                                   sum of band energies :    4.9944046815
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89855001
                                eV  :           -44965.78869166
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
