# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200219160933
 atom:            1
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           0 start tbref e-loop
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===============================================================================
                              < KKR1a finished >
===============================================================================

===============================================================================
      Inversion algorithm used : FULL MATRIX                        
===============================================================================
 ************ IE =   1 ENERGY =  -1.000000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   2 ENERGY =  -0.966667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   3 ENERGY =  -0.933333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   4 ENERGY =  -0.900000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   5 ENERGY =  -0.866667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   6 ENERGY =  -0.833333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   7 ENERGY =  -0.800000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   8 ENERGY =  -0.766667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   9 ENERGY =  -0.733333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  10 ENERGY =  -0.700000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  11 ENERGY =  -0.666667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  12 ENERGY =  -0.633333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  13 ENERGY =  -0.600000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  14 ENERGY =  -0.566667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  15 ENERGY =  -0.533333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  16 ENERGY =  -0.500000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  17 ENERGY =  -0.466667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  18 ENERGY =  -0.433333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  19 ENERGY =  -0.400000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  20 ENERGY =  -0.366667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  21 ENERGY =  -0.333333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  22 ENERGY =  -0.300000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  23 ENERGY =  -0.266667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  24 ENERGY =  -0.233333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  25 ENERGY =  -0.200000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  26 ENERGY =  -0.166667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  27 ENERGY =  -0.133333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  28 ENERGY =  -0.100000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  29 ENERGY =  -0.066667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  30 ENERGY =  -0.033333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  31 ENERGY =  -0.000000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  32 ENERGY =   0.033333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  33 ENERGY =   0.066667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  34 ENERGY =   0.100000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  35 ENERGY =   0.133333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  36 ENERGY =   0.166667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  37 ENERGY =   0.200000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  38 ENERGY =   0.233333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  39 ENERGY =   0.266667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  40 ENERGY =   0.300000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  41 ENERGY =   0.333333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  42 ENERGY =   0.366667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  43 ENERGY =   0.400000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  44 ENERGY =   0.433333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  45 ENERGY =   0.466667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  46 ENERGY =   0.500000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  47 ENERGY =   0.533333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  48 ENERGY =   0.566667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  49 ENERGY =   0.600000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  50 ENERGY =   0.633333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  51 ENERGY =   0.666667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  52 ENERGY =   0.700000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  53 ENERGY =   0.733333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  54 ENERGY =   0.766667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  55 ENERGY =   0.800000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  56 ENERGY =   0.833333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  57 ENERGY =   0.866667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  58 ENERGY =   0.900000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  59 ENERGY =   0.933333   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  60 ENERGY =   0.966667   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  61 ENERGY =   1.000000   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

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 Born           1  1.152234528090332E-002
 Born           2  1.743078760391871E-005
 energy          48 (0.566666666666667,3.979555316948575E-003)
 Born           0   258.682845645438     
 Born           1  1.174702896557933E-002
 Born           2  1.774870732669839E-005
 energy          49 (0.600000000000000,3.979555316948575E-003)
 Born           0   247.650401577532     
 Born           1  1.189418369880902E-002
 Born           2  1.795277866324446E-005
 energy          50 (0.633333333333333,3.979555316948575E-003)
 Born           0   253.026918238913     
 Born           1  1.198249774399281E-002
 Born           2  1.807073516555241E-005
 energy          51 (0.666666666666667,3.979555316948575E-003)
 Born           0   259.186088917795     
 Born           1  1.202527248701704E-002
 Born           2  1.812226786881084E-005
 energy          52 (0.700000000000000,3.979555316948575E-003)
 Born           0   263.528878320429     
 Born           1  1.203221666435121E-002
 Born           2  1.812171514998231E-005
 energy          53 (0.733333333333333,3.979555316948575E-003)
 Born           0   266.416219964600     
 Born           1  1.201057039952897E-002
 Born           2  1.807974423825945E-005
 energy          54 (0.766666666666667,3.979555316948575E-003)
 Born           0   268.123235666295     
 Born           1  1.196583373894115E-002
 Born           2  1.800443944123224E-005
 energy          55 (0.800000000000000,3.979555316948575E-003)
 Born           0   268.863095069500     
 Born           1  1.190225287724444E-002
 Born           2  1.790202700337655E-005
 energy          56 (0.833333333333333,3.979555316948575E-003)
 Born           0   268.803366855408     
 Born           1  1.182315303562236E-002
 Born           2  1.777737070405123E-005
 energy          57 (0.866666666666667,3.979555316948575E-003)
 Born           0   268.077477092560     
 Born           1  1.173117150498222E-002
 Born           2  1.763431836497907E-005
 energy          58 (0.900000000000000,3.979555316948575E-003)
 Born           0   266.792899012363     
 Born           1  1.162842405061841E-002
 Born           2  1.747594874444625E-005
 energy          59 (0.933333333333333,3.979555316948575E-003)
 Born           0   265.037110536006     
 Born           1  1.151662583863097E-002
 Born           2  1.730475095576637E-005
 energy          60 (0.966666666666667,3.979555316948575E-003)
 Born           0   262.881996872297     
 Born           1  1.139718070498416E-002
 Born           2  1.712275655277389E-005
 energy          61 (1.00000000000000,3.979555316948575E-003)
 Born           0   260.387150544886     
 Born           1  1.127124799072637E-002
 Born           2  1.693163834206317E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  1.01082385
          p =  1.45892276
          d =  9.82634968
          ns  -0.01919465
          -------------------
          TOT 12.27690164
 
############################################
 
 Sum of valence charges of atoms (local summation)   12.2769016425330     
===============================================================================
                              < KKR1c finished >
===============================================================================


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

  Atom    1 charge in wigner seitz cell = 12.276902
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =   -16.723098
 
                old E Fermi   1.0000000000 Delta E_F =  -0.50000000E-01
                new E FERMI   1.0500000000  DOS(E_F) =     1.436777
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1  -16.723098     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
  VOL INT.    22.423340954  VAV INT.  -307.791147484  VMT ZERO    13.726373251
===============================================================================

 MIXSTR  0.000000000000000E+000
      rms-error for atom  1 :v+ + v- =  7.0074D+00
      rms-error non spherical contribution for atom   1 :v+ + v- =  5.6176D-02
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  7.0076D+00
-------------------------------------------------------------------------------
                    mixing factor used :     0.00D+00
===============================================================================

================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1448.25783420 p =  -425.76205560

       valence  contribution :  s =    17.00292066 p =     0.67394364
                                d =     2.22287049
                                ns     -0.01070332
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1854.13085834
                                   band energy per atom :   19.8890314616

     coulomb  contribution :   0     98.90890367  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.11368859
     --------------------------------------------------------------------
     tot. coulomb contribution :     99.02259226

     ex.-cor. contribution :   0    -17.39732786  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.01044657
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :    -17.38688129

     eff. pot. contribution     :   -668.85887385
     total double counting contribution                 :   -587.22316287
                                   sum of band energies :   19.8890314616
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -2441.35402121
                                eV  :           -33216.57454182
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
