# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110095505
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   1011.1811635333705     
 Born           1   2.4400658719096802E-002
 Born           2   3.9369008780630698E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   1008.6216186205273     
 Born           1   2.4214256486661940E-002
 Born           2   3.8989443995627071E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   1003.2892930185989     
 Born           1   2.3832521677407167E-002
 Born           2   3.8234816948105946E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48980425846709896,0.27856887218640025)
 Born           0   996.53047221422639     
 Born           1   2.3682136177682347E-002
 Born           2   3.8004466691444317E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44711026312079372,0.27856887218640025)
 Born           0   976.79693385319081     
 Born           1   2.3659660706507355E-002
 Born           2   3.8236096629112472E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.37362743083102973,0.27856887218640025)
 Born           0   944.39759592640132     
 Born           1   2.3681039577950480E-002
 Born           2   3.8759269622222429E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.27478781043112571,0.27856887218640025)
 Born           0   903.97265575202130     
 Born           1   2.3847782148937395E-002
 Born           2   3.9756267479897698E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.15791960675590322,0.27856887218640025)
 Born           0   860.77873319616981     
 Born           1   2.4291103890195315E-002
 Born           2   4.1478509699225079E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-3.16897965545252513E-002,0.27856887218640025)
 Born           0   818.82985623286118     
 Born           1   2.5125337069260956E-002
 Born           2   4.4174685681274225E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10         (9.45400136468527164E-002,0.27856887218640025)
 Born           0   777.36685080955294     
 Born           1   2.6293785665998947E-002
 Born           2   4.7802850652251954E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.21140821732207518,0.27856887218640025)
 Born           0   726.51486564954939     
 Born           1   2.7243289293177996E-002
 Born           2   5.1335981345209469E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.31024783772197922,0.27856887218640025)
 Born           0   654.69179587497183     
 Born           1   2.6947351905873978E-002
 Born           2   5.2579726256633343E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.38373067001174327,0.27856887218640025)
 Born           0   575.60320769763928     
 Born           1   2.5286097089444484E-002
 Born           2   5.0798355006590175E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.42642466535804840,0.27856887218640025)
 Born           0   521.97658716348087     
 Born           1   2.3653423217124114E-002
 Born           2   4.8399735133454411E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.45887336508727661,0.27856887218640025)
 Born           0   480.19719469752994     
 Born           1   2.2141740399958122E-002
 Born           2   4.5978668966225892E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.53520199420301340,0.27856887218640025)
 Born           0   390.07348722582617     
 Born           1   1.8101475028283395E-002
 Born           2   3.9022273060512434E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.60987166015612315,0.27856887218640025)
 Born           0   325.58374773180310     
 Born           1   1.4203924955698000E-002
 Born           2   3.1892697128230575E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.62663017689094946,0.25867109560165735)
 Born           0   305.12780622596426     
 Born           1   1.3776041764104975E-002
 Born           2   3.1545477015809418E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.62663017689094946,0.21887554243217161)
 Born           0   282.05736424861374     
 Born           1   1.4622021546439443E-002
 Born           2   3.4112687926292260E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.62663017689094946,0.17907998926268587)
 Born           0   252.72624148355865     
 Born           1   1.5584297117155291E-002
 Born           2   3.6967800410638824E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.62663017689094946,0.13928443609320013)
 Born           0   223.46527512322311     
 Born           1   1.6633477540918908E-002
 Born           2   4.0018057921532034E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.62663017689094946,9.94888829237143696E-002)
 Born           0   224.09100398100964     
 Born           1   1.7695176160692928E-002
 Born           2   4.3048802431623303E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.62663017689094946,5.96933297542286273E-002)
 Born           0   224.89288695221143     
 Born           1   1.8635115158219306E-002
 Born           2   4.5686024544866305E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.62663017689094946,1.98977765847428746E-002)
 Born           0   225.87749475454424     
 Born           1   1.9271989360282772E-002
 Born           2   4.7434489423389810E-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   -0.48980426    0.27856887
TBREF: GREF for energy:    5   -0.44711026    0.27856887
TBREF: GREF for energy:    6   -0.37362743    0.27856887
TBREF: GREF for energy:    7   -0.27478781    0.27856887
TBREF: GREF for energy:    8   -0.15791961    0.27856887
TBREF: GREF for energy:    9   -0.03168980    0.27856887
TBREF: GREF for energy:   10    0.09454001    0.27856887
TBREF: GREF for energy:   11    0.21140822    0.27856887
TBREF: GREF for energy:   12    0.31024784    0.27856887
TBREF: GREF for energy:   13    0.38373067    0.27856887
TBREF: GREF for energy:   14    0.42642467    0.27856887
TBREF: GREF for energy:   15    0.45887337    0.27856887
TBREF: GREF for energy:   16    0.53520199    0.27856887
TBREF: GREF for energy:   17    0.60987166    0.27856887
TBREF: GREF for energy:   18    0.62663018    0.25867110
TBREF: GREF for energy:   19    0.62663018    0.21887554
TBREF: GREF for energy:   20    0.62663018    0.17907999
TBREF: GREF for energy:   21    0.62663018    0.13928444
TBREF: GREF for energy:   22    0.62663018    0.09948888
TBREF: GREF for energy:   23    0.62663018    0.05969333
TBREF: GREF for energy:   24    0.62663018    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 =  -0.489804   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.447110   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.373627   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.274788   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.157920   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.031690   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.094540   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.211408   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.310248   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.383731   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.426425   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.458873   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.535202   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.609872   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.626630   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.626630   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.626630   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.626630   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.626630   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.626630   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.626630   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   1011.1811635333705     
 Born           1   2.4400658719096802E-002
 Born           2   3.9369008780630698E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   1008.6216186205273     
 Born           1   2.4214256486661940E-002
 Born           2   3.8989443995627071E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   1003.2892930185989     
 Born           1   2.3832521677407167E-002
 Born           2   3.8234816948105946E-005
 energy           4            (-0.48980425846709896,0.27856887218640025)
 Born           0   996.53047221422639     
 Born           1   2.3682136177682347E-002
 Born           2   3.8004466691444317E-005
 energy           5            (-0.44711026312079372,0.27856887218640025)
 Born           0   976.79693385319081     
 Born           1   2.3659660706507355E-002
 Born           2   3.8236096629112472E-005
 energy           6            (-0.37362743083102973,0.27856887218640025)
 Born           0   944.39759592640132     
 Born           1   2.3681039577950480E-002
 Born           2   3.8759269622222429E-005
 energy           7            (-0.27478781043112571,0.27856887218640025)
 Born           0   903.97265575202130     
 Born           1   2.3847782148937395E-002
 Born           2   3.9756267479897698E-005
 energy           8            (-0.15791960675590322,0.27856887218640025)
 Born           0   860.77873319616981     
 Born           1   2.4291103890195315E-002
 Born           2   4.1478509699225079E-005
 energy           9       (-3.16897965545252513E-002,0.27856887218640025)
 Born           0   818.82985623286118     
 Born           1   2.5125337069260956E-002
 Born           2   4.4174685681274225E-005
 energy          10        (9.45400136468527164E-002,0.27856887218640025)
 Born           0   777.36685080955294     
 Born           1   2.6293785665998947E-002
 Born           2   4.7802850652251954E-005
 energy          11             (0.21140821732207518,0.27856887218640025)
 Born           0   726.51486564954939     
 Born           1   2.7243289293177996E-002
 Born           2   5.1335981345209469E-005
 energy          12             (0.31024783772197922,0.27856887218640025)
 Born           0   654.69179587497183     
 Born           1   2.6947351905873978E-002
 Born           2   5.2579726256633343E-005
 energy          13             (0.38373067001174327,0.27856887218640025)
 Born           0   575.60320769763928     
 Born           1   2.5286097089444484E-002
 Born           2   5.0798355006590175E-005
 energy          14             (0.42642466535804840,0.27856887218640025)
 Born           0   521.97658716348087     
 Born           1   2.3653423217124114E-002
 Born           2   4.8399735133454411E-005
 energy          15             (0.45887336508727661,0.27856887218640025)
 Born           0   480.19719469752994     
 Born           1   2.2141740399958122E-002
 Born           2   4.5978668966225892E-005
 energy          16             (0.53520199420301340,0.27856887218640025)
 Born           0   390.07348722582617     
 Born           1   1.8101475028283395E-002
 Born           2   3.9022273060512434E-005
 energy          17             (0.60987166015612315,0.27856887218640025)
 Born           0   325.58374773180310     
 Born           1   1.4203924955698000E-002
 Born           2   3.1892697128230575E-005
 energy          18             (0.62663017689094946,0.25867109560165735)
 Born           0   305.12780622596426     
 Born           1   1.3776041764104975E-002
 Born           2   3.1545477015809418E-005
 energy          19             (0.62663017689094946,0.21887554243217161)
 Born           0   282.05736424861374     
 Born           1   1.4622021546439443E-002
 Born           2   3.4112687926292260E-005
 energy          20             (0.62663017689094946,0.17907998926268587)
 Born           0   252.72624148355865     
 Born           1   1.5584297117155291E-002
 Born           2   3.6967800410638824E-005
 energy          21             (0.62663017689094946,0.13928443609320013)
 Born           0   223.46527512322311     
 Born           1   1.6633477540918908E-002
 Born           2   4.0018057921532034E-005
 energy          22        (0.62663017689094946,9.94888829237143696E-002)
 Born           0   224.09100398100964     
 Born           1   1.7695176160692928E-002
 Born           2   4.3048802431623303E-005
 energy          23        (0.62663017689094946,5.96933297542286273E-002)
 Born           0   224.89288695221143     
 Born           1   1.8635115158219306E-002
 Born           2   4.5686024544866305E-005
 energy          24        (0.62663017689094946,1.98977765847428746E-002)
 Born           0   225.87749475454424     
 Born           1   1.9271989360282772E-002
 Born           2   4.7434489423389810E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70326814
          p =  0.73830035
          d =  9.55926298
          ns  -0.00274061
          -------------------
          TOT 10.99809086

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

 Sum of valence charges of atoms (local summation)   10.998090857790645     

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

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

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


*******************************************************************************
                   ****** ITERATION :  43 OUT OF  50 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.998091

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  43 charge neutrality in unit cell =    -0.001909

                old E Fermi   0.6266301769 Delta E_F =  -0.31663471E-03
                new E FERMI   0.6269468116  DOS(E_F) =     6.029479
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.001909    -0.007666
 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.    22.423340925  VAV INT.   -16.044984744  VMT ZERO     0.715548356
===============================================================================

 MIXSTR   2.9999999999999999E-002
      rms-error for atom  1 :v+ + v- =  6.4090D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  4.7358D-03
-------------------------------------------------------------------------------

      ITERATION  43 average rms-error : v+ + v- =  7.9688D-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 = -1466.29040444 p =  -426.30141938

       valence  contribution :  s =     0.14470072 p =     0.25371107
                                d =     4.00020038
                                ns     -0.00085126
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1888.19406291
                                   band energy per atom :    4.3977609125

     coulomb  contribution :   0   1423.41257603  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00027410
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.41230193

     ex.-cor. contribution :   0   -130.08297368  1     -0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00136833
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08160535

     eff. pot. contribution     :  -2710.03408323
     total double counting contribution                 :  -1416.70338665
                                   sum of band energies :    4.3977609125
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89744956
                                eV  :           -44965.77371920
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
