# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200219095310
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.139517581822906E-002)
 Born           0   816.470561090425     
 Born           1  2.051520862352876E-002
 Born           2  3.339241345139215E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   814.769342602324     
 Born           1  2.039373319583428E-002
 Born           2  3.314304904788151E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.247173696368171)
 Born           0   811.155696634861     
 Born           1  2.014273808675823E-002
 Born           2  3.264650045603866E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.487632847898855,0.278568872186400)
 Born           0   805.738343850892     
 Born           1  2.004444066670305E-002
 Born           2  3.250985503536375E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.435846213984146,0.278568872186400)
 Born           0   789.099771340235     
 Born           1  2.004271142800146E-002
 Born           2  3.274386916166035E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.346713573575609,0.278568872186400)
 Born           0   762.060885154862     
 Born           1  2.010441630203495E-002
 Born           2  3.327876415250686E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.226823851463630,0.278568872186400)
 Born           0   729.021636487358     
 Born           1  2.034132325946995E-002
 Born           2  3.431932850310300E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-8.506595715303858E-002,0.278568872186400)
 Born           0   695.133419361624     
 Born           1  2.091300921994312E-002
 Born           2  3.617662279202157E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (6.804730659747382E-002,0.278568872186400)
 Born           0   664.492215963337     
 Born           1  2.199404586477536E-002
 Born           2  3.922926264221233E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (0.221160570347986,0.278568872186400)
 Born           0   635.530348518549     
 Born           1  2.359030343616935E-002
 Born           2  4.359491834336722E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (0.362918464658578,0.278568872186400)
 Born           0   592.792397021492     
 Born           1  2.498340152233144E-002
 Born           2  4.798098582898017E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (0.482808186770556,0.278568872186400)
 Born           0   515.753124535057     
 Born           1  2.454805419054652E-002
 Born           2  4.897329933561708E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (0.571940827179093,0.278568872186400)
 Born           0   426.229002576815     
 Born           1  2.220235996257997E-002
 Born           2  4.574639497344180E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (0.623727461093803,0.278568872186400)
 Born           0   369.046798120557     
 Born           1  2.010489134925076E-002
 Born           2  4.228355069232865E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (0.658347571391275,0.278568872186400)
 Born           0   332.511362761030     
 Born           1  1.853566111472926E-002
 Born           2  3.955308965843743E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (0.734676200507012,0.278568872186400)
 Born           0   264.798014963137     
 Born           1  1.500769302453358E-002
 Born           2  3.314811610956970E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (0.809345866460121,0.278568872186400)
 Born           0   220.536584062857     
 Born           1  1.188308108937923E-002
 Born           2  2.724807138015485E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (0.826104383194948,0.258671095601657)
 Born           0   205.229682053630     
 Born           1  1.152397344872338E-002
 Born           2  2.685204471554442E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (0.826104383194948,0.218875542432172)
 Born           0   186.259028533206     
 Born           1  1.210707770103049E-002
 Born           2  2.858283345552201E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (0.826104383194948,0.179079989262686)
 Born           0   171.937877164669     
 Born           1  1.273304760378400E-002
 Born           2  3.040722854138764E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (0.826104383194948,0.139284436093200)
 Born           0   171.766173264607     
 Born           1  1.337667135935298E-002
 Born           2  3.225115025947056E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (0.826104383194948,9.948888292371437E-002)
 Born           0   171.667055642470     
 Born           1  1.399527213235612E-002
 Born           2  3.399399860055144E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (0.826104383194948,5.969332975422863E-002)
 Born           0   171.641240965270     
 Born           1  1.452826868871386E-002
 Born           2  3.546850046411780E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.826104383194948,1.989777658474287E-002)
 Born           0   171.689389500578     
 Born           1  1.490512518491722E-002
 Born           2  3.648316527976172E-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   -0.48763285    0.27856887
TBREF: GREF for energy:    5   -0.43584621    0.27856887
TBREF: GREF for energy:    6   -0.34671357    0.27856887
TBREF: GREF for energy:    7   -0.22682385    0.27856887
TBREF: GREF for energy:    8   -0.08506596    0.27856887
TBREF: GREF for energy:    9    0.06804731    0.27856887
TBREF: GREF for energy:   10    0.22116057    0.27856887
TBREF: GREF for energy:   11    0.36291846    0.27856887
TBREF: GREF for energy:   12    0.48280819    0.27856887
TBREF: GREF for energy:   13    0.57194083    0.27856887
TBREF: GREF for energy:   14    0.62372746    0.27856887
TBREF: GREF for energy:   15    0.65834757    0.27856887
TBREF: GREF for energy:   16    0.73467620    0.27856887
TBREF: GREF for energy:   17    0.80934587    0.27856887
TBREF: GREF for energy:   18    0.82610438    0.25867110
TBREF: GREF for energy:   19    0.82610438    0.21887554
TBREF: GREF for energy:   20    0.82610438    0.17907999
TBREF: GREF for energy:   21    0.82610438    0.13928444
TBREF: GREF for energy:   22    0.82610438    0.09948888
TBREF: GREF for energy:   23    0.82610438    0.05969333
TBREF: GREF for energy:   24    0.82610438    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 =  -0.487633   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.435846   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.346714   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.226824   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.085066   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =   0.068047   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.221161   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.362918   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.482808   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.571941   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.623727   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.658348   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.734676   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.809346   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.826104   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.826104   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.826104   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.826104   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.826104   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.826104   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.826104   0.019898 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
 energy           1 (-0.500000000000000,3.139517581822906E-002)
 Born           0   816.470561090425     
 Born           1  2.051520862352876E-002
 Born           2  3.339241345139215E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   814.769342602324     
 Born           1  2.039373319583428E-002
 Born           2  3.314304904788151E-005
 energy           3 (-0.500000000000000,0.247173696368171)
 Born           0   811.155696634861     
 Born           1  2.014273808675823E-002
 Born           2  3.264650045603866E-005
 energy           4 (-0.487632847898855,0.278568872186400)
 Born           0   805.738343850892     
 Born           1  2.004444066670305E-002
 Born           2  3.250985503536375E-005
 energy           5 (-0.435846213984146,0.278568872186400)
 Born           0   789.099771340235     
 Born           1  2.004271142800146E-002
 Born           2  3.274386916166035E-005
 energy           6 (-0.346713573575609,0.278568872186400)
 Born           0   762.060885154862     
 Born           1  2.010441630203495E-002
 Born           2  3.327876415250686E-005
 energy           7 (-0.226823851463630,0.278568872186400)
 Born           0   729.021636487358     
 Born           1  2.034132325946995E-002
 Born           2  3.431932850310300E-005
 energy           8 (-8.506595715303858E-002,0.278568872186400)
 Born           0   695.133419361624     
 Born           1  2.091300921994312E-002
 Born           2  3.617662279202157E-005
 energy           9 (6.804730659747382E-002,0.278568872186400)
 Born           0   664.492215963337     
 Born           1  2.199404586477536E-002
 Born           2  3.922926264221233E-005
 energy          10 (0.221160570347986,0.278568872186400)
 Born           0   635.530348518549     
 Born           1  2.359030343616935E-002
 Born           2  4.359491834336722E-005
 energy          11 (0.362918464658578,0.278568872186400)
 Born           0   592.792397021492     
 Born           1  2.498340152233144E-002
 Born           2  4.798098582898017E-005
 energy          12 (0.482808186770556,0.278568872186400)
 Born           0   515.753124535057     
 Born           1  2.454805419054652E-002
 Born           2  4.897329933561708E-005
 energy          13 (0.571940827179093,0.278568872186400)
 Born           0   426.229002576815     
 Born           1  2.220235996257997E-002
 Born           2  4.574639497344180E-005
 energy          14 (0.623727461093803,0.278568872186400)
 Born           0   369.046798120557     
 Born           1  2.010489134925076E-002
 Born           2  4.228355069232865E-005
 energy          15 (0.658347571391275,0.278568872186400)
 Born           0   332.511362761030     
 Born           1  1.853566111472926E-002
 Born           2  3.955308965843743E-005
 energy          16 (0.734676200507012,0.278568872186400)
 Born           0   264.798014963137     
 Born           1  1.500769302453358E-002
 Born           2  3.314811610956970E-005
 energy          17 (0.809345866460121,0.278568872186400)
 Born           0   220.536584062857     
 Born           1  1.188308108937923E-002
 Born           2  2.724807138015485E-005
 energy          18 (0.826104383194948,0.258671095601657)
 Born           0   205.229682053630     
 Born           1  1.152397344872338E-002
 Born           2  2.685204471554442E-005
 energy          19 (0.826104383194948,0.218875542432172)
 Born           0   186.259028533206     
 Born           1  1.210707770103049E-002
 Born           2  2.858283345552201E-005
 energy          20 (0.826104383194948,0.179079989262686)
 Born           0   171.937877164669     
 Born           1  1.273304760378400E-002
 Born           2  3.040722854138764E-005
 energy          21 (0.826104383194948,0.139284436093200)
 Born           0   171.766173264607     
 Born           1  1.337667135935298E-002
 Born           2  3.225115025947056E-005
 energy          22 (0.826104383194948,9.948888292371437E-002)
 Born           0   171.667055642470     
 Born           1  1.399527213235612E-002
 Born           2  3.399399860055144E-005
 energy          23 (0.826104383194948,5.969332975422863E-002)
 Born           0   171.641240965270     
 Born           1  1.452826868871386E-002
 Born           2  3.546850046411780E-005
 energy          24 (0.826104383194948,1.989777658474287E-002)
 Born           0   171.689389500578     
 Born           1  1.490512518491722E-002
 Born           2  3.648316527976172E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.69057479
          p =  0.80663947
          d =  9.50369415
          ns  -0.00271821
          -------------------
          TOT 10.99819020
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.9981901993228     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :  24 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.998190
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  24 charge neutrality in unit cell =    -0.001810
 
                old E Fermi   0.8261043832 Delta E_F =  -0.37194678E-03
                new E FERMI   0.8264763300  DOS(E_F) =     4.865752
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.001810    -0.009033
 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.    18.624468223  VAV INT.   -14.558889176  VMT ZERO     0.781707644
===============================================================================

 MIXSTR  3.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  7.4805D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.2400D-03
-------------------------------------------------------------------------------

      ITERATION  24 average rms-error : v+ + v- =  8.1520D-03
-------------------------------------------------------------------------------
                    mixing factor used :     3.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1465.28571123 p =  -424.39636168

       valence  contribution :  s =     0.21655115 p =     0.38367599
                                d =     5.37084523
                                ns     -0.00125375
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1883.71225430
                                   band energy per atom :    5.9698186184

     coulomb  contribution :   0   1423.21971971  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00032505
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.21939466

     ex.-cor. contribution :   0   -130.22309473  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00147329
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.22162143

     eff. pot. contribution     :  -2714.17426107
     total double counting contribution                 :  -1421.17648784
                                   sum of band energies :    5.9698186184
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.88874214
                                eV  :           -44965.65524777
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.500000 (Ry)        Fermi energy =     0.826476 (Ry)
     E max =     0.826476 (Ry)        Temperature  =  1000.000000 (K )
     --------------------------------------------------------------
     GF integration rectangular contour ( ImE > 0 )
     Number of energy points :  24             poles = 7
                       contour: N1 = 3, N2 =  11, N3 = 3
 
===============================================================================
