# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120525
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   942.87824197584757     
 Born           1   2.3728478651428062E-002
 Born           2   3.9313862952147750E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   940.57369929522304     
 Born           1   2.3560921135551558E-002
 Born           2   3.8963639591028827E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   935.74160223002514     
 Born           1   2.3216961010977550E-002
 Born           2   3.8265746408307246E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48922688463972780,0.27856887218640025)
 Born           0   929.47034965673845     
 Born           1   2.3080075862592420E-002
 Born           2   3.8055752867379964E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44411517446421500,0.27856887218640025)
 Born           0   911.05593731934209     
 Born           1   2.3057810535074413E-002
 Born           2   3.8290140438163439E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.36647108877387163,0.27856887218640025)
 Born           0   880.92161528204667     
 Born           1   2.3081778380182640E-002
 Born           2   3.8825502415229647E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.26203428745857760,0.27856887218640025)
 Born           0   843.56727869370832     
 Born           1   2.3258474746835973E-002
 Born           2   3.9859134316079179E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.13854796367544431,0.27856887218640025)
 Born           0   804.13347732108741     
 Born           1   2.3729307233996414E-002
 Born           2   4.1670683464868847E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-5.16989570300402379E-003,0.27856887218640025)
 Born           0   766.55658277294197     
 Born           1   2.4625761189303295E-002
 Born           2   4.4554282109316370E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10              (0.12820817226943626,0.27856887218640025)
 Born           0   729.71150490423770     
 Born           1   2.5902104918886889E-002
 Born           2   4.8501856202345129E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.25169449605256949,0.27856887218640025)
 Born           0   682.02777805691369     
 Born           1   2.6945237051737830E-002
 Born           2   5.2357437144946090E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.35613129736786359,0.27856887218640025)
 Born           0   609.39087935394605     
 Born           1   2.6561763580693551E-002
 Born           2   5.3517113234165455E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.43377538305820701,0.27856887218640025)
 Born           0   527.37707356186627     
 Born           1   2.4645115470173142E-002
 Born           2   5.1192705276845410E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.47888709323371970,0.27856887218640025)
 Born           0   472.35500216785545     
 Born           1   2.2823640000631269E-002
 Born           2   4.8332402329662198E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.51191316679031906,0.27856887218640025)
 Born           0   431.78756229344401     
 Born           1   2.1243445594797235E-002
 Born           2   4.5662023216502448E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.58824179590605585,0.27856887218640025)
 Born           0   348.00781395222469     
 Born           1   1.7249129995003283E-002
 Born           2   3.8483349653216968E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.66291146185916561,0.27856887218640025)
 Born           0   289.73163234082762     
 Born           1   1.3519206829281238E-002
 Born           2   3.1409686089464352E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.67966997859399192,0.25867109560165735)
 Born           0   270.82722412836409     
 Born           1   1.3089207447535200E-002
 Born           2   3.1003554647055485E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.67966997859399192,0.21887554243217161)
 Born           0   248.87720856185032     
 Born           1   1.3825925448208438E-002
 Born           2   3.3344971087464596E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.67966997859399192,0.17907998926268587)
 Born           0   221.45310963440750     
 Born           1   1.4649955558944808E-002
 Born           2   3.5904753444689506E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.67966997859399192,0.13928443609320013)
 Born           0   206.98662024254327     
 Born           1   1.5532270847897421E-002
 Born           2   3.8588883358660617E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.67966997859399192,9.94888829237143696E-002)
 Born           0   207.36532319837474     
 Born           1   1.6409904487878879E-002
 Born           2   4.1207811191915649E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.67966997859399192,5.96933297542286273E-002)
 Born           0   207.88031252129716     
 Born           1   1.7178499069081685E-002
 Born           2   4.3457903461531960E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.67966997859399192,1.98977765847428746E-002)
 Born           0   208.53537503869580     
 Born           1   1.7704552393308759E-002
 Born           2   4.4958700916097710E-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   -0.48922688    0.27856887
TBREF: GREF for energy:    5   -0.44411517    0.27856887
TBREF: GREF for energy:    6   -0.36647109    0.27856887
TBREF: GREF for energy:    7   -0.26203429    0.27856887
TBREF: GREF for energy:    8   -0.13854796    0.27856887
TBREF: GREF for energy:    9   -0.00516990    0.27856887
TBREF: GREF for energy:   10    0.12820817    0.27856887
TBREF: GREF for energy:   11    0.25169450    0.27856887
TBREF: GREF for energy:   12    0.35613130    0.27856887
TBREF: GREF for energy:   13    0.43377538    0.27856887
TBREF: GREF for energy:   14    0.47888709    0.27856887
TBREF: GREF for energy:   15    0.51191317    0.27856887
TBREF: GREF for energy:   16    0.58824180    0.27856887
TBREF: GREF for energy:   17    0.66291146    0.27856887
TBREF: GREF for energy:   18    0.67966998    0.25867110
TBREF: GREF for energy:   19    0.67966998    0.21887554
TBREF: GREF for energy:   20    0.67966998    0.17907999
TBREF: GREF for energy:   21    0.67966998    0.13928444
TBREF: GREF for energy:   22    0.67966998    0.09948888
TBREF: GREF for energy:   23    0.67966998    0.05969333
TBREF: GREF for energy:   24    0.67966998    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 =  -0.489227   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.444115   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.366471   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.262034   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.138548   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.005170   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.128208   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.251694   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.356131   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.433775   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.478887   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.511913   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.588242   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.662911   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.679670   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.679670   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.679670   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.679670   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.679670   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.679670   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.679670   0.019898 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
 energy           1       (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   942.87824197584757     
 Born           1   2.3728478651428062E-002
 Born           2   3.9313862952147750E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   940.57369929522304     
 Born           1   2.3560921135551558E-002
 Born           2   3.8963639591028827E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   935.74160223002514     
 Born           1   2.3216961010977550E-002
 Born           2   3.8265746408307246E-005
 energy           4            (-0.48922688463972780,0.27856887218640025)
 Born           0   929.47034965673845     
 Born           1   2.3080075862592420E-002
 Born           2   3.8055752867379964E-005
 energy           5            (-0.44411517446421500,0.27856887218640025)
 Born           0   911.05593731934209     
 Born           1   2.3057810535074413E-002
 Born           2   3.8290140438163439E-005
 energy           6            (-0.36647108877387163,0.27856887218640025)
 Born           0   880.92161528204667     
 Born           1   2.3081778380182640E-002
 Born           2   3.8825502415229647E-005
 energy           7            (-0.26203428745857760,0.27856887218640025)
 Born           0   843.56727869370832     
 Born           1   2.3258474746835973E-002
 Born           2   3.9859134316079179E-005
 energy           8            (-0.13854796367544431,0.27856887218640025)
 Born           0   804.13347732108741     
 Born           1   2.3729307233996414E-002
 Born           2   4.1670683464868847E-005
 energy           9       (-5.16989570300402379E-003,0.27856887218640025)
 Born           0   766.55658277294197     
 Born           1   2.4625761189303295E-002
 Born           2   4.4554282109316370E-005
 energy          10             (0.12820817226943626,0.27856887218640025)
 Born           0   729.71150490423770     
 Born           1   2.5902104918886889E-002
 Born           2   4.8501856202345129E-005
 energy          11             (0.25169449605256949,0.27856887218640025)
 Born           0   682.02777805691369     
 Born           1   2.6945237051737830E-002
 Born           2   5.2357437144946090E-005
 energy          12             (0.35613129736786359,0.27856887218640025)
 Born           0   609.39087935394605     
 Born           1   2.6561763580693551E-002
 Born           2   5.3517113234165455E-005
 energy          13             (0.43377538305820701,0.27856887218640025)
 Born           0   527.37707356186627     
 Born           1   2.4645115470173142E-002
 Born           2   5.1192705276845410E-005
 energy          14             (0.47888709323371970,0.27856887218640025)
 Born           0   472.35500216785545     
 Born           1   2.2823640000631269E-002
 Born           2   4.8332402329662198E-005
 energy          15             (0.51191316679031906,0.27856887218640025)
 Born           0   431.78756229344401     
 Born           1   2.1243445594797235E-002
 Born           2   4.5662023216502448E-005
 energy          16             (0.58824179590605585,0.27856887218640025)
 Born           0   348.00781395222469     
 Born           1   1.7249129995003283E-002
 Born           2   3.8483349653216968E-005
 energy          17             (0.66291146185916561,0.27856887218640025)
 Born           0   289.73163234082762     
 Born           1   1.3519206829281238E-002
 Born           2   3.1409686089464352E-005
 energy          18             (0.67966997859399192,0.25867109560165735)
 Born           0   270.82722412836409     
 Born           1   1.3089207447535200E-002
 Born           2   3.1003554647055485E-005
 energy          19             (0.67966997859399192,0.21887554243217161)
 Born           0   248.87720856185032     
 Born           1   1.3825925448208438E-002
 Born           2   3.3344971087464596E-005
 energy          20             (0.67966997859399192,0.17907998926268587)
 Born           0   221.45310963440750     
 Born           1   1.4649955558944808E-002
 Born           2   3.5904753444689506E-005
 energy          21             (0.67966997859399192,0.13928443609320013)
 Born           0   206.98662024254327     
 Born           1   1.5532270847897421E-002
 Born           2   3.8588883358660617E-005
 energy          22        (0.67966997859399192,9.94888829237143696E-002)
 Born           0   207.36532319837474     
 Born           1   1.6409904487878879E-002
 Born           2   4.1207811191915649E-005
 energy          23        (0.67966997859399192,5.96933297542286273E-002)
 Born           0   207.88031252129716     
 Born           1   1.7178499069081685E-002
 Born           2   4.3457903461531960E-005
 energy          24        (0.67966997859399192,1.98977765847428746E-002)
 Born           0   208.53537503869580     
 Born           1   1.7704552393308759E-002
 Born           2   4.4958700916097710E-005

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.69919512
          p =  0.76062548
          d =  9.53976018
          ns  -0.00288707
          -------------------
          TOT 10.99669371

############################################

 Sum of valence charges of atoms (local summation)   10.996693710737896     

##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000

##############################################################################

===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :  79 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.996694

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  79 charge neutrality in unit cell =    -0.003306

                old E Fermi   0.6796699786 Delta E_F =  -0.58425186E-03
                new E FERMI   0.6802542305  DOS(E_F) =     5.659014
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.003306    -0.008085
 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
 ATOM=           1 LAMBDA_XC=   1.0000000000000000     
  VOL INT.    21.077940469  VAV INT.   -15.533236348  VMT ZERO     0.736942794
===============================================================================

 MIXSTR   2.9999999999999999E-002
      rms-error for atom  1 :v+ + v- =  1.1788D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  7.1673D-03
-------------------------------------------------------------------------------

      ITERATION  79 average rms-error : v+ + v- =  1.3796D-02
-------------------------------------------------------------------------------
                    mixing factor used :     3.00D-02
===============================================================================

 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           3
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           7
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          13
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          18
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.12692599 p =  -425.85646315

       valence  contribution :  s =     0.16254030 p =     0.28658512
                                d =     4.35438402
                                ns     -0.00098677
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1887.18086648
                                   band energy per atom :    4.8025226664

     coulomb  contribution :   0   1423.33595977  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00030295
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.33565682

     ex.-cor. contribution :   0   -130.12748905  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00148145
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.12600760

     eff. pot. contribution     :  -2710.92737804
     total double counting contribution                 :  -1417.71772882
                                   sum of band energies :    4.8025226664
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89859529
                                eV  :           -44965.78930784
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================

     E min =    -0.500000 (Ry)        Fermi energy =     0.680254 (Ry)
     E max =     0.680254 (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

===============================================================================
