# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200220205932
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.139517581822906E-002)
 Born           0   1017.39816268453     
 Born           1  2.768286390734552E-002
 Born           2  4.878192045067716E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   1014.56718115509     
 Born           1  2.747164628771756E-002
 Born           2  4.830362209441574E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.247173696368171)
 Born           0   1008.68399519880     
 Born           1  2.704385703619560E-002
 Born           2  4.735945201252140E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.490114502233956,0.278568872186400)
 Born           0   1001.90970100794     
 Born           1  2.686442746730072E-002
 Born           2  4.705024239751888E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.448719632203420,0.278568872186400)
 Born           0   982.916825106773     
 Born           1  2.678836001274492E-002
 Born           2  4.724185108833114E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.377472791343544,0.278568872186400)
 Born           0   951.727234686350     
 Born           1  2.671804999798367E-002
 Born           2  4.771041159070386E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.281640737980198,0.278568872186400)
 Born           0   912.793491889761     
 Born           1  2.676063884962478E-002
 Born           2  4.866396921878987E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.168328688765840,0.278568872186400)
 Born           0   871.131877918787     
 Born           1  2.704939843039103E-002
 Born           2  5.037935844127768E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-4.593989509868712E-002,0.278568872186400)
 Born           0   830.471894081840     
 Born           1  2.768883921470491E-002
 Born           2  5.310675556372639E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (7.644889856846557E-002,0.278568872186400)
 Born           0   789.794850230574     
 Born           1  2.859212686635577E-002
 Born           2  5.673286046250343E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (0.189760947782823,0.278568872186400)
 Born           0   739.349640617910     
 Born           1  2.917492378177016E-002
 Born           2  6.004856995937815E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (0.285593001146170,0.278568872186400)
 Born           0   668.367404812509     
 Born           1  2.846274861209018E-002
 Born           2  6.071943019821899E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (0.356839842006046,0.278568872186400)
 Born           0   590.603638497025     
 Born           1  2.647239264198464E-002
 Born           2  5.819555539619929E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (0.398234712036582,0.278568872186400)
 Born           0   537.769213522308     
 Born           1  2.466073972647188E-002
 Born           2  5.524879945113023E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (0.430373167998953,0.278568872186400)
 Born           0   495.499148805853     
 Born           1  2.298516103176608E-002
 Born           2  5.229832558045223E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (0.506701797114690,0.278568872186400)
 Born           0   402.640828052967     
 Born           1  1.853756705742102E-002
 Born           2  4.388217896983304E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (0.581371463067799,0.278568872186400)
 Born           0   335.567452338530     
 Born           1  1.432169445315126E-002
 Born           2  3.537197278010895E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (0.598129979802626,0.258671095601657)
 Born           0   314.500249643891     
 Born           1  1.374928135407364E-002
 Born           2  3.480040951946916E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (0.598129979802626,0.218875542432172)
 Born           0   291.035655897159     
 Born           1  1.440839032812538E-002
 Born           2  3.750907150379563E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (0.598129979802626,0.179079989262686)
 Born           0   261.032840222068     
 Born           1  1.517482213631065E-002
 Born           2  4.054559742449788E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (0.598129979802626,0.139284436093200)
 Born           0   231.938761506682     
 Born           1  1.602797846563323E-002
 Born           2  4.381276467678996E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (0.598129979802626,9.948888292371437E-002)
 Born           0   232.858984358454     
 Born           1  1.690728722401653E-002
 Born           2  4.707631981685922E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (0.598129979802626,5.969332975422863E-002)
 Born           0   233.984846163294     
 Born           1  1.769703350776499E-002
 Born           2  4.992044764154541E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.598129979802626,1.989777658474287E-002)
 Born           0   235.325566888275     
 Born           1  1.823656548612595E-002
 Born           2  5.179052476090763E-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   -0.49011450    0.27856887
TBREF: GREF for energy:    5   -0.44871963    0.27856887
TBREF: GREF for energy:    6   -0.37747279    0.27856887
TBREF: GREF for energy:    7   -0.28164074    0.27856887
TBREF: GREF for energy:    8   -0.16832869    0.27856887
TBREF: GREF for energy:    9   -0.04593990    0.27856887
TBREF: GREF for energy:   10    0.07644890    0.27856887
TBREF: GREF for energy:   11    0.18976095    0.27856887
TBREF: GREF for energy:   12    0.28559300    0.27856887
TBREF: GREF for energy:   13    0.35683984    0.27856887
TBREF: GREF for energy:   14    0.39823471    0.27856887
TBREF: GREF for energy:   15    0.43037317    0.27856887
TBREF: GREF for energy:   16    0.50670180    0.27856887
TBREF: GREF for energy:   17    0.58137146    0.27856887
TBREF: GREF for energy:   18    0.59812998    0.25867110
TBREF: GREF for energy:   19    0.59812998    0.21887554
TBREF: GREF for energy:   20    0.59812998    0.17907999
TBREF: GREF for energy:   21    0.59812998    0.13928444
TBREF: GREF for energy:   22    0.59812998    0.09948888
TBREF: GREF for energy:   23    0.59812998    0.05969333
TBREF: GREF for energy:   24    0.59812998    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 =  -0.490115   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.448720   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.377473   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.281641   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.168329   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.045940   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.076449   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.189761   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.285593   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.356840   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.398235   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.430373   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.506702   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.581371   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.598130   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.598130   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.598130   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.598130   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.598130   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.598130   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.598130   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   1017.39816268453     
 Born           1  2.768286390734552E-002
 Born           2  4.878192045067716E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   1014.56718115509     
 Born           1  2.747164628771756E-002
 Born           2  4.830362209441574E-005
 energy           3 (-0.500000000000000,0.247173696368171)
 Born           0   1008.68399519880     
 Born           1  2.704385703619560E-002
 Born           2  4.735945201252140E-005
 energy           4 (-0.490114502233956,0.278568872186400)
 Born           0   1001.90970100794     
 Born           1  2.686442746730072E-002
 Born           2  4.705024239751888E-005
 energy           5 (-0.448719632203420,0.278568872186400)
 Born           0   982.916825106773     
 Born           1  2.678836001274492E-002
 Born           2  4.724185108833114E-005
 energy           6 (-0.377472791343544,0.278568872186400)
 Born           0   951.727234686350     
 Born           1  2.671804999798367E-002
 Born           2  4.771041159070386E-005
 energy           7 (-0.281640737980198,0.278568872186400)
 Born           0   912.793491889761     
 Born           1  2.676063884962478E-002
 Born           2  4.866396921878987E-005
 energy           8 (-0.168328688765840,0.278568872186400)
 Born           0   871.131877918787     
 Born           1  2.704939843039103E-002
 Born           2  5.037935844127768E-005
 energy           9 (-4.593989509868712E-002,0.278568872186400)
 Born           0   830.471894081840     
 Born           1  2.768883921470491E-002
 Born           2  5.310675556372639E-005
 energy          10 (7.644889856846557E-002,0.278568872186400)
 Born           0   789.794850230574     
 Born           1  2.859212686635577E-002
 Born           2  5.673286046250343E-005
 energy          11 (0.189760947782823,0.278568872186400)
 Born           0   739.349640617910     
 Born           1  2.917492378177016E-002
 Born           2  6.004856995937815E-005
 energy          12 (0.285593001146170,0.278568872186400)
 Born           0   668.367404812509     
 Born           1  2.846274861209018E-002
 Born           2  6.071943019821899E-005
 energy          13 (0.356839842006046,0.278568872186400)
 Born           0   590.603638497025     
 Born           1  2.647239264198464E-002
 Born           2  5.819555539619929E-005
 energy          14 (0.398234712036582,0.278568872186400)
 Born           0   537.769213522308     
 Born           1  2.466073972647188E-002
 Born           2  5.524879945113023E-005
 energy          15 (0.430373167998953,0.278568872186400)
 Born           0   495.499148805853     
 Born           1  2.298516103176608E-002
 Born           2  5.229832558045223E-005
 energy          16 (0.506701797114690,0.278568872186400)
 Born           0   402.640828052967     
 Born           1  1.853756705742102E-002
 Born           2  4.388217896983304E-005
 energy          17 (0.581371463067799,0.278568872186400)
 Born           0   335.567452338530     
 Born           1  1.432169445315126E-002
 Born           2  3.537197278010895E-005
 energy          18 (0.598129979802626,0.258671095601657)
 Born           0   314.500249643891     
 Born           1  1.374928135407364E-002
 Born           2  3.480040951946916E-005
 energy          19 (0.598129979802626,0.218875542432172)
 Born           0   291.035655897159     
 Born           1  1.440839032812538E-002
 Born           2  3.750907150379563E-005
 energy          20 (0.598129979802626,0.179079989262686)
 Born           0   261.032840222068     
 Born           1  1.517482213631065E-002
 Born           2  4.054559742449788E-005
 energy          21 (0.598129979802626,0.139284436093200)
 Born           0   231.938761506682     
 Born           1  1.602797846563323E-002
 Born           2  4.381276467678996E-005
 energy          22 (0.598129979802626,9.948888292371437E-002)
 Born           0   232.858984358454     
 Born           1  1.690728722401653E-002
 Born           2  4.707631981685922E-005
 energy          23 (0.598129979802626,5.969332975422863E-002)
 Born           0   233.984846163294     
 Born           1  1.769703350776499E-002
 Born           2  4.992044764154541E-005
 energy          24 (0.598129979802626,1.989777658474287E-002)
 Born           0   235.325566888275     
 Born           1  1.823656548612595E-002
 Born           2  5.179052476090763E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.70454545
          p =  0.73489600
          d =  9.55656906
          ns  -0.00336021
          -------------------
          TOT 10.99265029
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.9926502939095     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :  50 OUT OF  50 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.992650
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  50 charge neutrality in unit cell =    -0.007350
 
                old E Fermi   0.5981299798 Delta E_F =  -0.11717935E-02
                new E FERMI   0.5993017733  DOS(E_F) =     6.272185
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.007350    -0.007596
 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.   -16.032746796  VMT ZERO     0.715002587
===============================================================================

 MIXSTR  3.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  2.3794D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.7617D-02
-------------------------------------------------------------------------------

      ITERATION  50 average rms-error : v+ + v- =  2.9606D-02
-------------------------------------------------------------------------------
                    mixing factor used :     3.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.92368048 p =  -426.87286928

       valence  contribution :  s =     0.13007615 p =     0.23358685
                                d =     3.75101980
                                ns     -0.00088918
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1889.68275613
                                   band energy per atom :    4.1137936251

     coulomb  contribution :   0   1423.60767901  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00032292
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.60735609

     ex.-cor. contribution :   0   -130.09941278  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00167698
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09773580

     eff. pot. contribution     :  -2708.72444354
     total double counting contribution                 :  -1415.21482325
                                   sum of band energies :    4.1137936251
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89757938
                                eV  :           -44965.77548553
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
