# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120810
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   986.74047001375141     
 Born           1   2.4015815575716679E-002
 Born           2   3.8874303627817191E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   984.30546848227402     
 Born           1   2.3838466541615519E-002
 Born           2   3.8512535472015009E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   979.21942255740953     
 Born           1   2.3474451514877617E-002
 Born           2   3.7791616156669860E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48956761649533687,0.27856887218640025)
 Born           0   972.62586896948756     
 Born           1   2.3330723559540061E-002
 Born           2   3.7573336820023032E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44588269849680984,0.27856887218640025)
 Born           0   953.22859043976166     
 Born           1   2.3309850759532031E-002
 Born           2   3.7805821577651656E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.37069433824053183,0.27856887218640025)
 Born           0   921.41659837061013     
 Born           1   2.3334822467890568E-002
 Born           2   3.8332257102511378E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.26956066177965660,0.27856887218640025)
 Born           0   881.81120485282065     
 Born           1   2.3508910869990182E-002
 Born           2   3.9338992815229925E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.14997996072847061,0.27856887218640025)
 Born           0   839.66561831642241     
 Born           1   2.3967288246752282E-002
 Born           2   4.1086268176597891E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-2.08203713555813463E-002,0.27856887218640025)
 Born           0   799.01095943027110     
 Born           1   2.4831684338065315E-002
 Born           2   4.3839346984324633E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10              (0.10833921801730791,0.27856887218640025)
 Born           0   759.01597525750606     
 Born           1   2.6052633117777814E-002
 Born           2   4.7574655890747105E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.22791991906849385,0.27856887218640025)
 Born           0   709.26360561245508     
 Born           1   2.7060861773098018E-002
 Born           2   5.1237763964329458E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.32905359552936914,0.27856887218640025)
 Born           0   637.22255453714240     
 Born           1   2.6768897724011260E-002
 Born           2   5.2505740451709759E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.40424195578564720,0.27856887218640025)
 Born           0   557.07427378589000     
 Born           1   2.5044054814476090E-002
 Born           2   5.0597206126364936E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.44792687378417412,0.27856887218640025)
 Born           0   502.86465420679400     
 Born           1   2.3355152311498394E-002
 Born           2   4.8073915733620841E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.48061221548516442,0.27856887218640025)
 Born           0   461.52861071471835     
 Born           1   2.1826872577252913E-002
 Born           2   4.5594824222247769E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.55694084460090121,0.27856887218640025)
 Born           0   373.79871660797892     
 Born           1   1.7819634461050237E-002
 Born           2   3.8633305185966804E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.63161051055401096,0.27856887218640025)
 Born           0   311.63231203683426     
 Born           1   1.3992375817179806E-002
 Born           2   3.1587754052051777E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.64836902728883727,0.25867109560165735)
 Born           0   291.76218057745973     
 Born           1   1.3571237793982841E-002
 Born           2   3.1231656271791901E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.64836902728883727,0.21887554243217161)
 Born           0   269.12740234633145     
 Born           1   1.4390645882893297E-002
 Born           2   3.3716482160102365E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.64836902728883727,0.17907998926268587)
 Born           0   240.53108899149169     
 Born           1   1.5316477629544606E-002
 Born           2   3.6463106272312659E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.64836902728883727,0.13928443609320013)
 Born           0   216.32312554276322     
 Born           1   1.6318850969603938E-002
 Born           2   3.9378243762510368E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.64836902728883727,9.94888829237143696E-002)
 Born           0   216.81858939074939     
 Born           1   1.7326620811375790E-002
 Born           2   4.2256778433223903E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.64836902728883727,5.96933297542286273E-002)
 Born           0   217.47204380501424     
 Born           1   1.8215359335989958E-002
 Born           2   4.4751768890817740E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.64836902728883727,1.98977765847428746E-002)
 Born           0   218.28871026501875     
 Born           1   1.8820216326285399E-002
 Born           2   4.6412258494245739E-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   -0.48956762    0.27856887
TBREF: GREF for energy:    5   -0.44588270    0.27856887
TBREF: GREF for energy:    6   -0.37069434    0.27856887
TBREF: GREF for energy:    7   -0.26956066    0.27856887
TBREF: GREF for energy:    8   -0.14997996    0.27856887
TBREF: GREF for energy:    9   -0.02082037    0.27856887
TBREF: GREF for energy:   10    0.10833922    0.27856887
TBREF: GREF for energy:   11    0.22791992    0.27856887
TBREF: GREF for energy:   12    0.32905360    0.27856887
TBREF: GREF for energy:   13    0.40424196    0.27856887
TBREF: GREF for energy:   14    0.44792687    0.27856887
TBREF: GREF for energy:   15    0.48061222    0.27856887
TBREF: GREF for energy:   16    0.55694084    0.27856887
TBREF: GREF for energy:   17    0.63161051    0.27856887
TBREF: GREF for energy:   18    0.64836903    0.25867110
TBREF: GREF for energy:   19    0.64836903    0.21887554
TBREF: GREF for energy:   20    0.64836903    0.17907999
TBREF: GREF for energy:   21    0.64836903    0.13928444
TBREF: GREF for energy:   22    0.64836903    0.09948888
TBREF: GREF for energy:   23    0.64836903    0.05969333
TBREF: GREF for energy:   24    0.64836903    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 =  -0.489568   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.445883   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.370694   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.269561   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.149980   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.020820   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.108339   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.227920   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.329054   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.404242   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.447927   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.480612   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.556941   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.631611   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.648369   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.648369   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.648369   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.648369   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.648369   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.648369   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.648369   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   986.74047001375141     
 Born           1   2.4015815575716679E-002
 Born           2   3.8874303627817191E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   984.30546848227402     
 Born           1   2.3838466541615519E-002
 Born           2   3.8512535472015009E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   979.21942255740953     
 Born           1   2.3474451514877617E-002
 Born           2   3.7791616156669860E-005
 energy           4            (-0.48956761649533687,0.27856887218640025)
 Born           0   972.62586896948756     
 Born           1   2.3330723559540061E-002
 Born           2   3.7573336820023032E-005
 energy           5            (-0.44588269849680984,0.27856887218640025)
 Born           0   953.22859043976166     
 Born           1   2.3309850759532031E-002
 Born           2   3.7805821577651656E-005
 energy           6            (-0.37069433824053183,0.27856887218640025)
 Born           0   921.41659837061013     
 Born           1   2.3334822467890568E-002
 Born           2   3.8332257102511378E-005
 energy           7            (-0.26956066177965660,0.27856887218640025)
 Born           0   881.81120485282065     
 Born           1   2.3508910869990182E-002
 Born           2   3.9338992815229925E-005
 energy           8            (-0.14997996072847061,0.27856887218640025)
 Born           0   839.66561831642241     
 Born           1   2.3967288246752282E-002
 Born           2   4.1086268176597891E-005
 energy           9       (-2.08203713555813463E-002,0.27856887218640025)
 Born           0   799.01095943027110     
 Born           1   2.4831684338065315E-002
 Born           2   4.3839346984324633E-005
 energy          10             (0.10833921801730791,0.27856887218640025)
 Born           0   759.01597525750606     
 Born           1   2.6052633117777814E-002
 Born           2   4.7574655890747105E-005
 energy          11             (0.22791991906849385,0.27856887218640025)
 Born           0   709.26360561245508     
 Born           1   2.7060861773098018E-002
 Born           2   5.1237763964329458E-005
 energy          12             (0.32905359552936914,0.27856887218640025)
 Born           0   637.22255453714240     
 Born           1   2.6768897724011260E-002
 Born           2   5.2505740451709759E-005
 energy          13             (0.40424195578564720,0.27856887218640025)
 Born           0   557.07427378589000     
 Born           1   2.5044054814476090E-002
 Born           2   5.0597206126364936E-005
 energy          14             (0.44792687378417412,0.27856887218640025)
 Born           0   502.86465420679400     
 Born           1   2.3355152311498394E-002
 Born           2   4.8073915733620841E-005
 energy          15             (0.48061221548516442,0.27856887218640025)
 Born           0   461.52861071471835     
 Born           1   2.1826872577252913E-002
 Born           2   4.5594824222247769E-005
 energy          16             (0.55694084460090121,0.27856887218640025)
 Born           0   373.79871660797892     
 Born           1   1.7819634461050237E-002
 Born           2   3.8633305185966804E-005
 energy          17             (0.63161051055401096,0.27856887218640025)
 Born           0   311.63231203683426     
 Born           1   1.3992375817179806E-002
 Born           2   3.1587754052051777E-005
 energy          18             (0.64836902728883727,0.25867109560165735)
 Born           0   291.76218057745973     
 Born           1   1.3571237793982841E-002
 Born           2   3.1231656271791901E-005
 energy          19             (0.64836902728883727,0.21887554243217161)
 Born           0   269.12740234633145     
 Born           1   1.4390645882893297E-002
 Born           2   3.3716482160102365E-005
 energy          20             (0.64836902728883727,0.17907998926268587)
 Born           0   240.53108899149169     
 Born           1   1.5316477629544606E-002
 Born           2   3.6463106272312659E-005
 energy          21             (0.64836902728883727,0.13928443609320013)
 Born           0   216.32312554276322     
 Born           1   1.6318850969603938E-002
 Born           2   3.9378243762510368E-005
 energy          22        (0.64836902728883727,9.94888829237143696E-002)
 Born           0   216.81858939074939     
 Born           1   1.7326620811375790E-002
 Born           2   4.2256778433223903E-005
 energy          23        (0.64836902728883727,5.96933297542286273E-002)
 Born           0   217.47204380501424     
 Born           1   1.8215359335989958E-002
 Born           2   4.4751768890817740E-005
 energy          24        (0.64836902728883727,1.98977765847428746E-002)
 Born           0   218.28871026501875     
 Born           1   1.8820216326285399E-002
 Born           2   4.6412258494245739E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70177976
          p =  0.74613536
          d =  9.55291914
          ns  -0.00272519
          -------------------
          TOT 10.99810907

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

 Sum of valence charges of atoms (local summation)   10.998109070853339     

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

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

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


*******************************************************************************
                   ****** ITERATION :  15 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.998109

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  15 charge neutrality in unit cell =    -0.001891

                old E Fermi   0.6483690273 Delta E_F =  -0.32155483E-03
                new E FERMI   0.6486905821  DOS(E_F) =     5.880581
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.001891    -0.007807
 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.   -16.390620812  VMT ZERO     0.724692021
===============================================================================

 MIXSTR   2.9999999999999999E-002
      rms-error for atom  1 :v+ + v- =  6.4959D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  4.4231D-03
-------------------------------------------------------------------------------

      ITERATION  15 average rms-error : v+ + v- =  7.8588D-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 = -1466.17408699 p =  -426.08591951

       valence  contribution :  s =     0.15325056 p =     0.26763783
                                d =     4.15719685
                                ns     -0.00089373
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1887.68281499
                                   band energy per atom :    4.5771915141

     coulomb  contribution :   0   1422.82540016  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00027791
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.82512225

     ex.-cor. contribution :   0   -130.09577929  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00137250
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09440679

     eff. pot. contribution     :  -2709.94613298
     total double counting contribution                 :  -1417.21541753
                                   sum of band energies :    4.5771915141
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89823251
                                eV  :           -44965.78437195
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
