# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200220205932
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.139517581822906E-002)
 Born           0   1017.66620275333     
 Born           1  2.780187793003998E-002
 Born           2  4.911929891120223E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   1014.82310809481     
 Born           1  2.758976036008956E-002
 Born           2  4.863707611440960E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.247173696368171)
 Born           0   1008.91541583664     
 Born           1  2.716044050571462E-002
 Born           2  4.768587529276787E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.490127657863728,0.278568872186400)
 Born           0   1002.14007843256     
 Born           1  2.697989220435261E-002
 Born           2  4.737344486051926E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.448787876165357,0.278568872186400)
 Born           0   983.178594599305     
 Born           1  2.690129747112682E-002
 Born           2  4.756202422214893E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.377635850668644,0.278568872186400)
 Born           0   952.040268102017     
 Born           1  2.682657238575972E-002
 Born           2  4.802563662247640E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.281931330692499,0.278568872186400)
 Born           0   913.169654045930     
 Born           1  2.686297777676174E-002
 Born           2  4.897298607362583E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.168770077260345,0.278568872186400)
 Born           0   871.572706335830     
 Born           1  2.714370603057178E-002
 Born           2  5.068131767065137E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-4.654415871549339E-002,0.278568872186400)
 Born           0   830.966659454127     
 Born           1  2.777269229272460E-002
 Born           2  5.340008053013835E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (7.568175982935817E-002,0.278568872186400)
 Born           0   790.321860492764     
 Born           1  2.866190578100822E-002
 Born           2  5.701277198098425E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (0.188843013261512,0.278568872186400)
 Born           0   739.893430484216     
 Born           1  2.922653837321997E-002
 Born           2  6.030512857531264E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (0.284547533237657,0.278568872186400)
 Born           0   668.948109301157     
 Born           1  2.849591974556433E-002
 Born           2  6.094319238879573E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (0.355699558734370,0.278568872186400)
 Born           0   591.243004523390     
 Born           1  2.649295973145654E-002
 Born           2  5.838821179926984E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (0.397039340432741,0.278568872186400)
 Born           0   538.444485239528     
 Born           1  2.467542611307465E-002
 Born           2  5.542202345475601E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (0.429164640765340,0.278568872186400)
 Born           0   496.154917056679     
 Born           1  2.299446815864251E-002
 Born           2  5.245320228555640E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (0.505493269881077,0.278568872186400)
 Born           0   403.181566947660     
 Born           1  1.853414825170633E-002
 Born           2  4.398803779279184E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (0.580162935834187,0.278568872186400)
 Born           0   335.998144600445     
 Born           1  1.430983512846770E-002
 Born           2  3.543389605957571E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (0.596921452569013,0.258671095601657)
 Born           0   314.905041859090     
 Born           1  1.373105031881089E-002
 Born           2  3.485166684042652E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (0.596921452569013,0.218875542432172)
 Born           0   291.424133843127     
 Born           1  1.437906800549468E-002
 Born           2  3.755677820056846E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (0.596921452569013,0.179079989262686)
 Born           0   261.393129865595     
 Born           1  1.513355270102043E-002
 Born           2  4.059057867449104E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (0.596921452569013,0.139284436093200)
 Born           0   232.309175839035     
 Born           1  1.597442480079696E-002
 Born           2  4.385602387513582E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (0.596921452569013,9.948888292371437E-002)
 Born           0   233.242908021591     
 Born           1  1.684203190523530E-002
 Born           2  4.711879771723396E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (0.596921452569013,5.969332975422863E-002)
 Born           0   234.383682454972     
 Born           1  1.762200891984153E-002
 Born           2  4.996258259896213E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.596921452569013,1.989777658474287E-002)
 Born           0   235.740854056492     
 Born           1  1.815529051030022E-002
 Born           2  5.183186698727556E-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   -0.49012766    0.27856887
TBREF: GREF for energy:    5   -0.44878788    0.27856887
TBREF: GREF for energy:    6   -0.37763585    0.27856887
TBREF: GREF for energy:    7   -0.28193133    0.27856887
TBREF: GREF for energy:    8   -0.16877008    0.27856887
TBREF: GREF for energy:    9   -0.04654416    0.27856887
TBREF: GREF for energy:   10    0.07568176    0.27856887
TBREF: GREF for energy:   11    0.18884301    0.27856887
TBREF: GREF for energy:   12    0.28454753    0.27856887
TBREF: GREF for energy:   13    0.35569956    0.27856887
TBREF: GREF for energy:   14    0.39703934    0.27856887
TBREF: GREF for energy:   15    0.42916464    0.27856887
TBREF: GREF for energy:   16    0.50549327    0.27856887
TBREF: GREF for energy:   17    0.58016294    0.27856887
TBREF: GREF for energy:   18    0.59692145    0.25867110
TBREF: GREF for energy:   19    0.59692145    0.21887554
TBREF: GREF for energy:   20    0.59692145    0.17907999
TBREF: GREF for energy:   21    0.59692145    0.13928444
TBREF: GREF for energy:   22    0.59692145    0.09948888
TBREF: GREF for energy:   23    0.59692145    0.05969333
TBREF: GREF for energy:   24    0.59692145    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 =  -0.490128   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.448788   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.377636   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.281931   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.168770   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.046544   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.075682   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.188843   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.284548   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.355700   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.397039   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.429165   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.505493   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.580163   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.596921   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.596921   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.596921   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.596921   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.596921   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.596921   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.596921   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   1017.66620275333     
 Born           1  2.780187793003998E-002
 Born           2  4.911929891120223E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   1014.82310809481     
 Born           1  2.758976036008956E-002
 Born           2  4.863707611440960E-005
 energy           3 (-0.500000000000000,0.247173696368171)
 Born           0   1008.91541583664     
 Born           1  2.716044050571462E-002
 Born           2  4.768587529276787E-005
 energy           4 (-0.490127657863728,0.278568872186400)
 Born           0   1002.14007843256     
 Born           1  2.697989220435261E-002
 Born           2  4.737344486051926E-005
 energy           5 (-0.448787876165357,0.278568872186400)
 Born           0   983.178594599305     
 Born           1  2.690129747112682E-002
 Born           2  4.756202422214893E-005
 energy           6 (-0.377635850668644,0.278568872186400)
 Born           0   952.040268102017     
 Born           1  2.682657238575972E-002
 Born           2  4.802563662247640E-005
 energy           7 (-0.281931330692499,0.278568872186400)
 Born           0   913.169654045930     
 Born           1  2.686297777676174E-002
 Born           2  4.897298607362583E-005
 energy           8 (-0.168770077260345,0.278568872186400)
 Born           0   871.572706335830     
 Born           1  2.714370603057178E-002
 Born           2  5.068131767065137E-005
 energy           9 (-4.654415871549339E-002,0.278568872186400)
 Born           0   830.966659454127     
 Born           1  2.777269229272460E-002
 Born           2  5.340008053013835E-005
 energy          10 (7.568175982935817E-002,0.278568872186400)
 Born           0   790.321860492764     
 Born           1  2.866190578100822E-002
 Born           2  5.701277198098425E-005
 energy          11 (0.188843013261512,0.278568872186400)
 Born           0   739.893430484216     
 Born           1  2.922653837321997E-002
 Born           2  6.030512857531264E-005
 energy          12 (0.284547533237657,0.278568872186400)
 Born           0   668.948109301157     
 Born           1  2.849591974556433E-002
 Born           2  6.094319238879573E-005
 energy          13 (0.355699558734370,0.278568872186400)
 Born           0   591.243004523390     
 Born           1  2.649295973145654E-002
 Born           2  5.838821179926984E-005
 energy          14 (0.397039340432741,0.278568872186400)
 Born           0   538.444485239528     
 Born           1  2.467542611307465E-002
 Born           2  5.542202345475601E-005
 energy          15 (0.429164640765340,0.278568872186400)
 Born           0   496.154917056679     
 Born           1  2.299446815864251E-002
 Born           2  5.245320228555640E-005
 energy          16 (0.505493269881077,0.278568872186400)
 Born           0   403.181566947660     
 Born           1  1.853414825170633E-002
 Born           2  4.398803779279184E-005
 energy          17 (0.580162935834187,0.278568872186400)
 Born           0   335.998144600445     
 Born           1  1.430983512846770E-002
 Born           2  3.543389605957571E-005
 energy          18 (0.596921452569013,0.258671095601657)
 Born           0   314.905041859090     
 Born           1  1.373105031881089E-002
 Born           2  3.485166684042652E-005
 energy          19 (0.596921452569013,0.218875542432172)
 Born           0   291.424133843127     
 Born           1  1.437906800549468E-002
 Born           2  3.755677820056846E-005
 energy          20 (0.596921452569013,0.179079989262686)
 Born           0   261.393129865595     
 Born           1  1.513355270102043E-002
 Born           2  4.059057867449104E-005
 energy          21 (0.596921452569013,0.139284436093200)
 Born           0   232.309175839035     
 Born           1  1.597442480079696E-002
 Born           2  4.385602387513582E-005
 energy          22 (0.596921452569013,9.948888292371437E-002)
 Born           0   233.242908021591     
 Born           1  1.684203190523530E-002
 Born           2  4.711879771723396E-005
 energy          23 (0.596921452569013,5.969332975422863E-002)
 Born           0   234.383682454972     
 Born           1  1.762200891984153E-002
 Born           2  4.996258259896213E-005
 energy          24 (0.596921452569013,1.989777658474287E-002)
 Born           0   235.740854056492     
 Born           1  1.815529051030022E-002
 Born           2  5.183186698727556E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.70459891
          p =  0.73474964
          d =  9.55644520
          ns  -0.00338642
          -------------------
          TOT 10.99240733
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.9924073267047     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :  49 OUT OF  50 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.992407
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  49 charge neutrality in unit cell =    -0.007593
 
                old E Fermi   0.5969214526 Delta E_F =  -0.12085272E-02
                new E FERMI   0.5981299798  DOS(E_F) =     6.282584
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.007593    -0.007593
 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.   -16.032234635  VMT ZERO     0.714979747
===============================================================================

 MIXSTR  3.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  2.4532D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.8164D-02
-------------------------------------------------------------------------------

      ITERATION  49 average rms-error : v+ + v- =  3.0525D-02
-------------------------------------------------------------------------------
                    mixing factor used :     3.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.95215642 p =  -426.89851775

       valence  contribution :  s =     0.12945380 p =     0.23273523
                                d =     3.74044226
                                ns     -0.00089011
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1889.74893299
                                   band energy per atom :    4.1017411793

     coulomb  contribution :   0   1423.61733741  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00032492
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.61701249

     ex.-cor. contribution :   0   -130.10022324  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00168996
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09853328

     eff. pot. contribution     :  -2708.66712470
     total double counting contribution                 :  -1415.14864549
                                   sum of band energies :    4.1017411793
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89757848
                                eV  :           -44965.77547328
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.500000 (Ry)        Fermi energy =     0.598130 (Ry)
     E max =     0.598130 (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
 
===============================================================================
