# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120540
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   1031.2401004797334     
 Born           1   2.5956880061805646E-002
 Born           2   4.3221714778306671E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   1028.5976166382966     
 Born           1   2.5759808434284354E-002
 Born           2   4.2808000462853091E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   1023.1021885752693     
 Born           1   2.5356041348684386E-002
 Born           2   4.1980733787297602E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48996150584432485,0.27856887218640025)
 Born           0   1016.1858149422090     
 Born           1   2.5192442592928337E-002
 Born           2   4.1720460713392763E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44792597352102165,0.27856887218640025)
 Born           0   996.03028756685410     
 Born           1   2.5148458663924889E-002
 Born           2   4.1941116104964859E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.37557645582259069,0.27856887218640025)
 Born           0   962.91237876236926     
 Born           1   2.5133620755951890E-002
 Born           2   4.2451651411487357E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.27826122391603320,0.27856887218640025)
 Born           0   921.52725722456785     
 Born           1   2.5252608879665340E-002
 Born           2   4.3444937426356869E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.16319546084306896,0.27856887218640025)
 Born           0   877.18454214705605     
 Born           1   2.5638705209658760E-002
 Born           2   4.5183260430272702E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-3.89124738833196981E-002,0.27856887218640025)
 Born           0   833.94862992953301     
 Born           1   2.6404373710909576E-002
 Born           2   4.7918630248167366E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10         (8.53705130764295661E-002,0.27856887218640025)
 Born           0   791.20815233795770     
 Born           1   2.7486299527194683E-002
 Born           2   5.1591834104452541E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.20043627614939374,0.27856887218640025)
 Born           0   739.60455783500890     
 Born           1   2.8332431641122757E-002
 Born           2   5.5135778947817448E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.29775150805595130,0.27856887218640025)
 Born           0   668.19854451207527     
 Born           1   2.7945247415563000E-002
 Born           2   5.6328206095564151E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.37010102575438231,0.27856887218640025)
 Born           0   590.04083092000599     
 Born           1   2.6224112281622965E-002
 Born           2   5.4436841571385149E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.41213655807768540,0.27856887218640025)
 Born           0   536.81985392223328     
 Born           1   2.4553233637402423E-002
 Born           2   5.1921767775340937E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.44442801042968771,0.27856887218640025)
 Born           0   494.64642128272891     
 Born           1   2.2987981897030212E-002
 Born           2   4.9346992372901829E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.52075663954542450,0.27856887218640025)
 Born           0   402.29986344698449     
 Born           1   1.8761263265366101E-002
 Born           2   4.1847707649928030E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.59542630549853426,0.27856887218640025)
 Born           0   335.40583790836007     
 Born           1   1.4665513729955755E-002
 Born           2   3.4102676900420399E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.61218482223336057,0.25867109560165735)
 Born           0   314.40795042680276     
 Born           1   1.4192986024420861E-002
 Born           2   3.3706561289755416E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.61218482223336057,0.21887554243217161)
 Born           0   291.09619487746573     
 Born           1   1.5037912760557133E-002
 Born           2   3.6475437786265443E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.61218482223336057,0.17907998926268587)
 Born           0   261.27500581409760     
 Born           1   1.6009066413012217E-002
 Born           2   3.9576873534418975E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.61218482223336057,0.13928443609320013)
 Born           0   226.99869749712644     
 Born           1   1.7079472198812333E-002
 Born           2   4.2916085439567931E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.61218482223336057,9.94888829237143696E-002)
 Born           0   227.68624879406281     
 Born           1   1.8174221820870723E-002
 Born           2   4.6259985356736355E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.61218482223336057,5.96933297542286273E-002)
 Born           0   228.56236101644598     
 Born           1   1.9152174699020971E-002
 Born           2   4.9188531908363645E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.61218482223336057,1.98977765847428746E-002)
 Born           0   229.63460937319664     
 Born           1   1.9817607540809509E-002
 Born           2   5.1132923518859928E-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   -0.48996151    0.27856887
TBREF: GREF for energy:    5   -0.44792597    0.27856887
TBREF: GREF for energy:    6   -0.37557646    0.27856887
TBREF: GREF for energy:    7   -0.27826122    0.27856887
TBREF: GREF for energy:    8   -0.16319546    0.27856887
TBREF: GREF for energy:    9   -0.03891247    0.27856887
TBREF: GREF for energy:   10    0.08537051    0.27856887
TBREF: GREF for energy:   11    0.20043628    0.27856887
TBREF: GREF for energy:   12    0.29775151    0.27856887
TBREF: GREF for energy:   13    0.37010103    0.27856887
TBREF: GREF for energy:   14    0.41213656    0.27856887
TBREF: GREF for energy:   15    0.44442801    0.27856887
TBREF: GREF for energy:   16    0.52075664    0.27856887
TBREF: GREF for energy:   17    0.59542631    0.27856887
TBREF: GREF for energy:   18    0.61218482    0.25867110
TBREF: GREF for energy:   19    0.61218482    0.21887554
TBREF: GREF for energy:   20    0.61218482    0.17907999
TBREF: GREF for energy:   21    0.61218482    0.13928444
TBREF: GREF for energy:   22    0.61218482    0.09948888
TBREF: GREF for energy:   23    0.61218482    0.05969333
TBREF: GREF for energy:   24    0.61218482    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 =  -0.489962   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.447926   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.375576   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.278261   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.163195   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.038912   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.085371   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.200436   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.297752   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.370101   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.412137   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.444428   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.520757   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.595426   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.612185   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.612185   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.612185   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.612185   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.612185   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.612185   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.612185   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   1031.2401004797334     
 Born           1   2.5956880061805646E-002
 Born           2   4.3221714778306671E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   1028.5976166382966     
 Born           1   2.5759808434284354E-002
 Born           2   4.2808000462853091E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   1023.1021885752693     
 Born           1   2.5356041348684386E-002
 Born           2   4.1980733787297602E-005
 energy           4            (-0.48996150584432485,0.27856887218640025)
 Born           0   1016.1858149422090     
 Born           1   2.5192442592928337E-002
 Born           2   4.1720460713392763E-005
 energy           5            (-0.44792597352102165,0.27856887218640025)
 Born           0   996.03028756685410     
 Born           1   2.5148458663924889E-002
 Born           2   4.1941116104964859E-005
 energy           6            (-0.37557645582259069,0.27856887218640025)
 Born           0   962.91237876236926     
 Born           1   2.5133620755951890E-002
 Born           2   4.2451651411487357E-005
 energy           7            (-0.27826122391603320,0.27856887218640025)
 Born           0   921.52725722456785     
 Born           1   2.5252608879665340E-002
 Born           2   4.3444937426356869E-005
 energy           8            (-0.16319546084306896,0.27856887218640025)
 Born           0   877.18454214705605     
 Born           1   2.5638705209658760E-002
 Born           2   4.5183260430272702E-005
 energy           9       (-3.89124738833196981E-002,0.27856887218640025)
 Born           0   833.94862992953301     
 Born           1   2.6404373710909576E-002
 Born           2   4.7918630248167366E-005
 energy          10        (8.53705130764295661E-002,0.27856887218640025)
 Born           0   791.20815233795770     
 Born           1   2.7486299527194683E-002
 Born           2   5.1591834104452541E-005
 energy          11             (0.20043627614939374,0.27856887218640025)
 Born           0   739.60455783500890     
 Born           1   2.8332431641122757E-002
 Born           2   5.5135778947817448E-005
 energy          12             (0.29775150805595130,0.27856887218640025)
 Born           0   668.19854451207527     
 Born           1   2.7945247415563000E-002
 Born           2   5.6328206095564151E-005
 energy          13             (0.37010102575438231,0.27856887218640025)
 Born           0   590.04083092000599     
 Born           1   2.6224112281622965E-002
 Born           2   5.4436841571385149E-005
 energy          14             (0.41213655807768540,0.27856887218640025)
 Born           0   536.81985392223328     
 Born           1   2.4553233637402423E-002
 Born           2   5.1921767775340937E-005
 energy          15             (0.44442801042968771,0.27856887218640025)
 Born           0   494.64642128272891     
 Born           1   2.2987981897030212E-002
 Born           2   4.9346992372901829E-005
 energy          16             (0.52075663954542450,0.27856887218640025)
 Born           0   402.29986344698449     
 Born           1   1.8761263265366101E-002
 Born           2   4.1847707649928030E-005
 energy          17             (0.59542630549853426,0.27856887218640025)
 Born           0   335.40583790836007     
 Born           1   1.4665513729955755E-002
 Born           2   3.4102676900420399E-005
 energy          18             (0.61218482223336057,0.25867109560165735)
 Born           0   314.40795042680276     
 Born           1   1.4192986024420861E-002
 Born           2   3.3706561289755416E-005
 energy          19             (0.61218482223336057,0.21887554243217161)
 Born           0   291.09619487746573     
 Born           1   1.5037912760557133E-002
 Born           2   3.6475437786265443E-005
 energy          20             (0.61218482223336057,0.17907998926268587)
 Born           0   261.27500581409760     
 Born           1   1.6009066413012217E-002
 Born           2   3.9576873534418975E-005
 energy          21             (0.61218482223336057,0.13928443609320013)
 Born           0   226.99869749712644     
 Born           1   1.7079472198812333E-002
 Born           2   4.2916085439567931E-005
 energy          22        (0.61218482223336057,9.94888829237143696E-002)
 Born           0   227.68624879406281     
 Born           1   1.8174221820870723E-002
 Born           2   4.6259985356736355E-005
 energy          23        (0.61218482223336057,5.96933297542286273E-002)
 Born           0   228.56236101644598     
 Born           1   1.9152174699020971E-002
 Born           2   4.9188531908363645E-005
 energy          24        (0.61218482223336057,1.98977765847428746E-002)
 Born           0   229.63460937319664     
 Born           1   1.9817607540809509E-002
 Born           2   5.1132923518859928E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70473383
          p =  0.73051762
          d =  9.56466265
          ns  -0.00281261
          -------------------
          TOT 10.99710148

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

 Sum of valence charges of atoms (local summation)   10.997101477757102     

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

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

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


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

  Atom    1 charge in wigner seitz cell = 28.997101

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  80 charge neutrality in unit cell =    -0.002899

                old E Fermi   0.6121848222 Delta E_F =  -0.46805179E-03
                new E FERMI   0.6126528740  DOS(E_F) =     6.192738
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.002899    -0.007517
 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.   -18.518479754  VMT ZERO     0.717673688
===============================================================================

 MIXSTR   2.9999999999999999E-002
      rms-error for atom  1 :v+ + v- =  9.5119D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  6.9952D-03
-------------------------------------------------------------------------------

      ITERATION  80 average rms-error : v+ + v- =  1.1807D-02
-------------------------------------------------------------------------------
                    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 = -1466.43181030 p =  -426.46524253

       valence  contribution :  s =     0.14183941 p =     0.24517546
                                d =     3.91109225
                                ns     -0.00083981
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1888.59978552
                                   band energy per atom :    4.2972673063

     coulomb  contribution :   0   1421.17315647  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00027461
     --------------------------------------------------------------------
     tot. coulomb contribution :   1421.17288187

     ex.-cor. contribution :   0   -130.07353622  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00139205
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07214417

     eff. pot. contribution     :  -2707.39747665
     total double counting contribution                 :  -1416.29673895
                                   sum of band energies :    4.2972673063
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89652447
                                eV  :           -44965.76113268
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
