# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110103055
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.32063968271299997,3.97955531694857510E-003)
 Born           0   1007.4162156685539     
 Born           1   3.0716811074694098E-002
 Born           2   4.7327413977128655E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2        (-0.19814194212744440,3.97955531694857510E-003)
 Born           0   1000.4755606311567     
 Born           1   3.0132702574796718E-002
 Born           2   4.6529026239223001E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3   (-7.56442015418888614E-002,3.97955531694857510E-003)
 Born           0   1042.9217480645545     
 Born           1   3.0612076497378179E-002
 Born           2   4.7433708789491460E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4    (4.68535390436666949E-002,3.97955531694857510E-003)
 Born           0   1245.6904108125989     
 Born           1   3.4427192251121612E-002
 Born           2   5.3081415066533311E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5         (0.16935127962922225,3.97955531694857510E-003)
 Born           0   3314.2112151634760     
 Born           1   7.7543907485700198E-002
 Born           2   1.1743945744813280E-004
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6         (0.29184902021477782,3.97955531694857510E-003)
 Born           0   459.69390788041278     
 Born           1   2.9961696452606534E-003
 Born           2   6.2314390529737804E-006
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7         (0.41434676080033339,3.97955531694857510E-003)
 Born           0   310.31890841539894     
 Born           1   8.6620656933598331E-003
 Born           2   1.2425306013961371E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8         (0.53684450138588891,3.97955531694857510E-003)
 Born           0   268.20300795672233     
 Born           1   1.1003613917483512E-002
 Born           2   1.6179203087076434E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9         (0.65934224197144453,3.97955531694857510E-003)
 Born           0   254.30940372775669     
 Born           1   1.1605549358825726E-002
 Born           2   1.7180356409018121E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10         (0.78183998255700005,3.97955531694857510E-003)
 Born           0   265.89055587505430     
 Born           1   1.1603062694516497E-002
 Born           2   1.7232359644641305E-005
           0 start tbref e-loop
TBREF: GREF for energy:    1   -0.32063968    0.00397956
TBREF: GREF for energy:    2   -0.19814194    0.00397956
TBREF: GREF for energy:    3   -0.07564420    0.00397956
TBREF: GREF for energy:    4    0.04685354    0.00397956
TBREF: GREF for energy:    5    0.16935128    0.00397956
TBREF: GREF for energy:    6    0.29184902    0.00397956
TBREF: GREF for energy:    7    0.41434676    0.00397956
TBREF: GREF for energy:    8    0.53684450    0.00397956
TBREF: GREF for energy:    9    0.65934224    0.00397956
TBREF: GREF for energy:   10    0.78183998    0.00397956
===============================================================================
                              < KKR1a finished >
===============================================================================

===============================================================================
      Inversion algorithm used : FULL MATRIX                        
===============================================================================
 ************ IE =   1 ENERGY =  -0.320640   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   2 ENERGY =  -0.198142   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   3 ENERGY =  -0.075644   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   4 ENERGY =   0.046854   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   5 ENERGY =   0.169351   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   6 ENERGY =   0.291849   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   7 ENERGY =   0.414347   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   8 ENERGY =   0.536845   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   9 ENERGY =   0.659342   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  10 ENERGY =   0.781840   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
 energy           1       (-0.32063968271299997,3.97955531694857510E-003)
 Born           0   1007.4162156685539     
 Born           1   3.0716811074694098E-002
 Born           2   4.7327413977128655E-005
 energy           2       (-0.19814194212744440,3.97955531694857510E-003)
 Born           0   1000.4755606311567     
 Born           1   3.0132702574796718E-002
 Born           2   4.6529026239223001E-005
 energy           3  (-7.56442015418888614E-002,3.97955531694857510E-003)
 Born           0   1042.9217480645545     
 Born           1   3.0612076497378179E-002
 Born           2   4.7433708789491460E-005
 energy           4   (4.68535390436666949E-002,3.97955531694857510E-003)
 Born           0   1245.6904108125989     
 Born           1   3.4427192251121612E-002
 Born           2   5.3081415066533311E-005
 energy           5        (0.16935127962922225,3.97955531694857510E-003)
 Born           0   3314.2112151634760     
 Born           1   7.7543907485700198E-002
 Born           2   1.1743945744813280E-004
 energy           6        (0.29184902021477782,3.97955531694857510E-003)
 Born           0   459.69390788041278     
 Born           1   2.9961696452606534E-003
 Born           2   6.2314390529737804E-006
 energy           7        (0.41434676080033339,3.97955531694857510E-003)
 Born           0   310.31890841539894     
 Born           1   8.6620656933598331E-003
 Born           2   1.2425306013961371E-005
 energy           8        (0.53684450138588891,3.97955531694857510E-003)
 Born           0   268.20300795672233     
 Born           1   1.1003613917483512E-002
 Born           2   1.6179203087076434E-005
 energy           9        (0.65934224197144453,3.97955531694857510E-003)
 Born           0   254.30940372775669     
 Born           1   1.1605549358825726E-002
 Born           2   1.7180356409018121E-005
 energy          10        (0.78183998255700005,3.97955531694857510E-003)
 Born           0   265.89055587505430     
 Born           1   1.1603062694516497E-002
 Born           2   1.7232359644641305E-005

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

   ATOM        Ne        
   ==========================
      1   s =  1.18060251
          p =  1.53040467
          d = 12.37345528
          ns  -0.01618423
          -------------------
          TOT 15.06827823

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

 Sum of valence charges of atoms (local summation)   15.068278231544381     
===============================================================================
                              < KKR1c finished >
===============================================================================


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

  Atom    1 charge in wigner seitz cell = 15.068279

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =   -13.931721

                old E Fermi   0.7818399826 Delta E_F =  -0.50000000E-01
                new E FERMI   0.8318399826  DOS(E_F) =     2.648774
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1  -13.931721     0.000000
 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.    22.343768184  VAV INT.  -259.317566268  VMT ZERO    11.605811702
===============================================================================

 MIXSTR   0.0000000000000000     
      rms-error for atom  1 :v+ + v- =  6.1919D+00
      rms-error non spherical contribution for atom   1 :v+ + v- =  5.0920D-02
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  6.1922D+00
-------------------------------------------------------------------------------
                    mixing factor used :     0.00D+00
===============================================================================

 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 = -1471.32056237 p =  -431.55767768

       valence  contribution :  s =    11.06217111 p =     0.59618717
                                d =     2.98945740
                                ns     -0.00532728
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1888.23575164
                                   band energy per atom :   14.6424884022

     coulomb  contribution :   0    166.07628172  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.16509906
     --------------------------------------------------------------------
     tot. coulomb contribution :    166.24138078

     ex.-cor. contribution :   0    -23.55436346  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4     -0.11385902
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :    -23.66822248

     eff. pot. contribution     :   -846.28495546
     total double counting contribution                 :   -703.71179717
                                   sum of band energies :   14.6424884022
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -2591.94754881
                                eV  :           -35265.51995956
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
