# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200220210010
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.139517581822906E-002)
 Born           0   1011.25124560266     
 Born           1  2.444383096533440E-002
 Born           2  3.949226414154853E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   1008.68873968931     
 Born           1  2.425710291871182E-002
 Born           2  3.911149605453117E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.247173696368171)
 Born           0   1003.35038708103     
 Born           1  2.387472552840888E-002
 Born           2  3.835444458587843E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.489807811633781,0.278568872186400)
 Born           0   996.591484427770     
 Born           1  2.372398004041070E-002
 Born           2  3.812317135242510E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.447128694938653,0.278568872186400)
 Born           0   976.866432364438     
 Born           1  2.370097539040179E-002
 Born           2  3.835472370859290E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.373671471061040,0.278568872186400)
 Born           0   944.480957457453     
 Born           1  2.372147648353384E-002
 Born           2  3.887801943292431E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.274866295791478,0.278568872186400)
 Born           0   904.073120433957     
 Born           1  2.388709281845023E-002
 Born           2  3.987575348289601E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.158038820120795,0.278568872186400)
 Born           0   860.896822991933     
 Born           1  2.432911504573140E-002
 Born           2  4.159982269451524E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-3.185300039861644E-002,0.278568872186400)
 Born           0   818.962887369153     
 Born           1  2.516181721822413E-002
 Born           2  4.429916565402305E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (9.433281932356166E-002,0.278568872186400)
 Born           0   777.509162082149     
 Born           1  2.632814979429953E-002
 Born           2  4.793110747107705E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (0.211160294994245,0.278568872186400)
 Born           0   726.661967654947     
 Born           1  2.727436008813750E-002
 Born           2  5.146588427806674E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (0.309965470263807,0.278568872186400)
 Born           0   654.848216903423     
 Born           1  2.697405011358214E-002
 Born           2  5.270572766913748E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (0.383422694141420,0.278568872186400)
 Born           0   575.774165063402     
 Born           1  2.530874845736942E-002
 Born           2  5.091599186778658E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (0.426101810836548,0.278568872186400)
 Born           0   522.156020757588     
 Born           1  2.367358053483314E-002
 Born           2  4.851016347446954E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (0.458546957399094,0.278568872186400)
 Born           0   480.370677448709     
 Born           1  2.215960081887354E-002
 Born           2  4.608199775619577E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (0.534875586514831,0.278568872186400)
 Born           0   390.215416955906     
 Born           1  1.811343747420184E-002
 Born           2  3.910558446753692E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (0.609545252467941,0.278568872186400)
 Born           0   325.696204228676     
 Born           1  1.421086435441027E-002
 Born           2  3.195640861694671E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (0.626303769202767,0.258671095601657)
 Born           0   305.233256273416     
 Born           1  1.378142194933614E-002
 Born           2  3.160695904145547E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (0.626303769202767,0.218875542432172)
 Born           0   282.158202482773     
 Born           1  1.462616990774154E-002
 Born           2  3.417835441991170E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (0.626303769202767,0.179079989262686)
 Born           0   252.819316030021     
 Born           1  1.558722389116367E-002
 Born           2  3.703833307271936E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (0.626303769202767,0.139284436093200)
 Born           0   223.559486786006     
 Born           1  1.663525292169822E-002
 Born           2  4.009399003564754E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (0.626303769202767,9.948888292371437E-002)
 Born           0   224.188331127006     
 Born           1  1.769594145110971E-002
 Born           2  4.313024187712419E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (0.626303769202767,5.969332975422863E-002)
 Born           0   224.993630336133     
 Born           1  1.863508082985227E-002
 Born           2  4.577227028244783E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.626303769202767,1.989777658474287E-002)
 Born           0   225.981980293183     
 Born           1  1.927142186338522E-002
 Born           2  4.752373694321405E-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   -0.48980781    0.27856887
TBREF: GREF for energy:    5   -0.44712869    0.27856887
TBREF: GREF for energy:    6   -0.37367147    0.27856887
TBREF: GREF for energy:    7   -0.27486630    0.27856887
TBREF: GREF for energy:    8   -0.15803882    0.27856887
TBREF: GREF for energy:    9   -0.03185300    0.27856887
TBREF: GREF for energy:   10    0.09433282    0.27856887
TBREF: GREF for energy:   11    0.21116029    0.27856887
TBREF: GREF for energy:   12    0.30996547    0.27856887
TBREF: GREF for energy:   13    0.38342269    0.27856887
TBREF: GREF for energy:   14    0.42610181    0.27856887
TBREF: GREF for energy:   15    0.45854696    0.27856887
TBREF: GREF for energy:   16    0.53487559    0.27856887
TBREF: GREF for energy:   17    0.60954525    0.27856887
TBREF: GREF for energy:   18    0.62630377    0.25867110
TBREF: GREF for energy:   19    0.62630377    0.21887554
TBREF: GREF for energy:   20    0.62630377    0.17907999
TBREF: GREF for energy:   21    0.62630377    0.13928444
TBREF: GREF for energy:   22    0.62630377    0.09948888
TBREF: GREF for energy:   23    0.62630377    0.05969333
TBREF: GREF for energy:   24    0.62630377    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 =  -0.489808   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.447129   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.373671   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.274866   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.158039   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.031853   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.094333   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.211160   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.309965   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.383423   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.426102   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.458547   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.534876   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.609545   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.626304   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.626304   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.626304   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.626304   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.626304   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.626304   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.626304   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   1011.25124560266     
 Born           1  2.444383096533440E-002
 Born           2  3.949226414154853E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   1008.68873968931     
 Born           1  2.425710291871182E-002
 Born           2  3.911149605453117E-005
 energy           3 (-0.500000000000000,0.247173696368171)
 Born           0   1003.35038708103     
 Born           1  2.387472552840888E-002
 Born           2  3.835444458587843E-005
 energy           4 (-0.489807811633781,0.278568872186400)
 Born           0   996.591484427770     
 Born           1  2.372398004041070E-002
 Born           2  3.812317135242510E-005
 energy           5 (-0.447128694938653,0.278568872186400)
 Born           0   976.866432364438     
 Born           1  2.370097539040179E-002
 Born           2  3.835472370859290E-005
 energy           6 (-0.373671471061040,0.278568872186400)
 Born           0   944.480957457453     
 Born           1  2.372147648353384E-002
 Born           2  3.887801943292431E-005
 energy           7 (-0.274866295791478,0.278568872186400)
 Born           0   904.073120433957     
 Born           1  2.388709281845023E-002
 Born           2  3.987575348289601E-005
 energy           8 (-0.158038820120795,0.278568872186400)
 Born           0   860.896822991933     
 Born           1  2.432911504573140E-002
 Born           2  4.159982269451524E-005
 energy           9 (-3.185300039861644E-002,0.278568872186400)
 Born           0   818.962887369153     
 Born           1  2.516181721822413E-002
 Born           2  4.429916565402305E-005
 energy          10 (9.433281932356166E-002,0.278568872186400)
 Born           0   777.509162082149     
 Born           1  2.632814979429953E-002
 Born           2  4.793110747107705E-005
 energy          11 (0.211160294994245,0.278568872186400)
 Born           0   726.661967654947     
 Born           1  2.727436008813750E-002
 Born           2  5.146588427806674E-005
 energy          12 (0.309965470263807,0.278568872186400)
 Born           0   654.848216903423     
 Born           1  2.697405011358214E-002
 Born           2  5.270572766913748E-005
 energy          13 (0.383422694141420,0.278568872186400)
 Born           0   575.774165063402     
 Born           1  2.530874845736942E-002
 Born           2  5.091599186778658E-005
 energy          14 (0.426101810836548,0.278568872186400)
 Born           0   522.156020757588     
 Born           1  2.367358053483314E-002
 Born           2  4.851016347446954E-005
 energy          15 (0.458546957399094,0.278568872186400)
 Born           0   480.370677448709     
 Born           1  2.215960081887354E-002
 Born           2  4.608199775619577E-005
 energy          16 (0.534875586514831,0.278568872186400)
 Born           0   390.215416955906     
 Born           1  1.811343747420184E-002
 Born           2  3.910558446753692E-005
 energy          17 (0.609545252467941,0.278568872186400)
 Born           0   325.696204228676     
 Born           1  1.421086435441027E-002
 Born           2  3.195640861694671E-005
 energy          18 (0.626303769202767,0.258671095601657)
 Born           0   305.233256273416     
 Born           1  1.378142194933614E-002
 Born           2  3.160695904145547E-005
 energy          19 (0.626303769202767,0.218875542432172)
 Born           0   282.158202482773     
 Born           1  1.462616990774154E-002
 Born           2  3.417835441991170E-005
 energy          20 (0.626303769202767,0.179079989262686)
 Born           0   252.819316030021     
 Born           1  1.558722389116367E-002
 Born           2  3.703833307271936E-005
 energy          21 (0.626303769202767,0.139284436093200)
 Born           0   223.559486786006     
 Born           1  1.663525292169822E-002
 Born           2  4.009399003564754E-005
 energy          22 (0.626303769202767,9.948888292371437E-002)
 Born           0   224.188331127006     
 Born           1  1.769594145110971E-002
 Born           2  4.313024187712419E-005
 energy          23 (0.626303769202767,5.969332975422863E-002)
 Born           0   224.993630336133     
 Born           1  1.863508082985227E-002
 Born           2  4.577227028244783E-005
 energy          24 (0.626303769202767,1.989777658474287E-002)
 Born           0   225.981980293183     
 Born           1  1.927142186338522E-002
 Born           2  4.752373694321405E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.70328258
          p =  0.73826045
          d =  9.55923567
          ns  -0.00274767
          -------------------
          TOT 10.99803103
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.9980310334138     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :  42 OUT OF  50 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.998031
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  42 charge neutrality in unit cell =    -0.001969
 
                old E Fermi   0.6263037692 Delta E_F =  -0.32640645E-03
                new E FERMI   0.6266301757  DOS(E_F) =     6.032254
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.001969    -0.007665
 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.   -16.044837475  VMT ZERO     0.715541788
===============================================================================

 MIXSTR  3.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  6.6076D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  4.8827D-03
-------------------------------------------------------------------------------

      ITERATION  42 average rms-error : v+ + v- =  8.2160D-03
-------------------------------------------------------------------------------
                    mixing factor used :     3.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.29706454 p =  -426.30746520

       valence  contribution :  s =     0.14453459 p =     0.25347992
                                d =     3.99735041
                                ns     -0.00085185
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1888.21001667
                                   band energy per atom :    4.3945130671

     coulomb  contribution :   0   1423.41454943  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00027467
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.41427475

     ex.-cor. contribution :   0   -130.08313295  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00137187
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08176108

     eff. pot. contribution     :  -2710.01994922
     total double counting contribution                 :  -1416.68743555
                                   sum of band energies :    4.3945130671
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89745222
                                eV  :           -44965.77375543
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.500000 (Ry)        Fermi energy =     0.626630 (Ry)
     E max =     0.626630 (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
 
===============================================================================
