# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110095505
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   1011.2512440615444     
 Born           1   2.4443830938495632E-002
 Born           2   3.9492264089775128E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   1008.6887381550870     
 Born           1   2.4257102892339913E-002
 Born           2   3.9111496050168537E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   1003.3503855603375     
 Born           1   2.3874725503117446E-002
 Born           2   3.8354444564860584E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48980781162030035,0.27856887218640025)
 Born           0   996.59148291782685     
 Born           1   2.3723980015541948E-002
 Born           2   3.8123171293880461E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44712869486872553,0.27856887218640025)
 Born           0   976.86643088004564     
 Born           1   2.3700975365733155E-002
 Born           2   3.8354723677578426E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.37367147089395791,0.27856887218640025)
 Born           0   944.48095601724208     
 Born           1   2.3721476459259001E-002
 Born           2   3.8878019402251523E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.27486629549371516,0.27856887218640025)
 Born           0   904.07311905432721     
 Born           1   2.3887092794769870E-002
 Born           2   3.9875753453046712E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.15803881966851591,0.27856887218640025)
 Born           0   860.89682168771174     
 Born           1   2.4329115023199215E-002
 Born           2   4.1599822669662372E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-3.18529997794441688E-002,0.27856887218640025)
 Born           0   818.96288615441222     
 Born           1   2.5161817197709647E-002
 Born           2   4.4299165622756968E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10         (9.43328201096275548E-002,0.27856887218640025)
 Born           0   777.50916096381582     
 Born           1   2.6328149777064557E-002
 Born           2   4.7931107457172588E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.21116029593482680,0.27856887218640025)
 Born           0   726.66196660380876     
 Born           1   2.7274360074255027E-002
 Born           2   5.1465884274495956E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.30996547133506958,0.27856887218640025)
 Born           0   654.84821583435826     
 Born           1   2.6974050099610649E-002
 Born           2   5.2705727659630587E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.38342269530983725,0.27856887218640025)
 Born           0   575.77416392679640     
 Born           1   2.5308748439426713E-002
 Born           2   5.0915991850645340E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.42610181206141196,0.27856887218640025)
 Born           0   522.15601958504476     
 Born           1   2.3673580513525371E-002
 Born           2   4.8510163439089785E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.45854695863743877,0.27856887218640025)
 Born           0   480.37067630190165     
 Born           1   2.2159600796557401E-002
 Born           2   4.6081997719833883E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.53487558775317556,0.27856887218640025)
 Born           0   390.21541595626888     
 Born           1   1.8113437454050394E-002
 Born           2   3.9105584443493966E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.60954525370628532,0.27856887218640025)
 Born           0   325.69620337813438     
 Born           1   1.4210864338975048E-002
 Born           2   3.1956408594400342E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.62630377044111163,0.25867109560165735)
 Born           0   305.23325545940725     
 Born           1   1.3781421934318937E-002
 Born           2   3.1606959011960104E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.62630377044111163,0.21887554243217161)
 Born           0   282.15820169306693     
 Born           1   1.4626169890809036E-002
 Born           2   3.4178354385514637E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.62630377044111163,0.17907998926268587)
 Born           0   252.81931528319092     
 Born           1   1.5587223871642564E-002
 Born           2   3.7038333041544335E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.62630377044111163,0.13928443609320013)
 Born           0   223.55948638122877     
 Born           1   1.6635252898852572E-002
 Born           2   4.0093989981693340E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.62630377044111163,9.94888829237143696E-002)
 Born           0   224.18833071511048     
 Born           1   1.7695941424414698E-002
 Born           2   4.3130241808888677E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.62630377044111163,5.96933297542286273E-002)
 Born           0   224.99362991603164     
 Born           1   1.8635080799450199E-002
 Born           2   4.5772270215119128E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.62630377044111163,1.98977765847428746E-002)
 Born           0   225.98197986370465     
 Born           1   1.9271421830575817E-002
 Born           2   4.7523736863566535E-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    0.21116030    0.27856887
TBREF: GREF for energy:   12    0.30996547    0.27856887
TBREF: GREF for energy:   13    0.38342270    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       (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   1011.2512440615444     
 Born           1   2.4443830938495632E-002
 Born           2   3.9492264089775128E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   1008.6887381550870     
 Born           1   2.4257102892339913E-002
 Born           2   3.9111496050168537E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   1003.3503855603375     
 Born           1   2.3874725503117446E-002
 Born           2   3.8354444564860584E-005
 energy           4            (-0.48980781162030035,0.27856887218640025)
 Born           0   996.59148291782685     
 Born           1   2.3723980015541948E-002
 Born           2   3.8123171293880461E-005
 energy           5            (-0.44712869486872553,0.27856887218640025)
 Born           0   976.86643088004564     
 Born           1   2.3700975365733155E-002
 Born           2   3.8354723677578426E-005
 energy           6            (-0.37367147089395791,0.27856887218640025)
 Born           0   944.48095601724208     
 Born           1   2.3721476459259001E-002
 Born           2   3.8878019402251523E-005
 energy           7            (-0.27486629549371516,0.27856887218640025)
 Born           0   904.07311905432721     
 Born           1   2.3887092794769870E-002
 Born           2   3.9875753453046712E-005
 energy           8            (-0.15803881966851591,0.27856887218640025)
 Born           0   860.89682168771174     
 Born           1   2.4329115023199215E-002
 Born           2   4.1599822669662372E-005
 energy           9       (-3.18529997794441688E-002,0.27856887218640025)
 Born           0   818.96288615441222     
 Born           1   2.5161817197709647E-002
 Born           2   4.4299165622756968E-005
 energy          10        (9.43328201096275548E-002,0.27856887218640025)
 Born           0   777.50916096381582     
 Born           1   2.6328149777064557E-002
 Born           2   4.7931107457172588E-005
 energy          11             (0.21116029593482680,0.27856887218640025)
 Born           0   726.66196660380876     
 Born           1   2.7274360074255027E-002
 Born           2   5.1465884274495956E-005
 energy          12             (0.30996547133506958,0.27856887218640025)
 Born           0   654.84821583435826     
 Born           1   2.6974050099610649E-002
 Born           2   5.2705727659630587E-005
 energy          13             (0.38342269530983725,0.27856887218640025)
 Born           0   575.77416392679640     
 Born           1   2.5308748439426713E-002
 Born           2   5.0915991850645340E-005
 energy          14             (0.42610181206141196,0.27856887218640025)
 Born           0   522.15601958504476     
 Born           1   2.3673580513525371E-002
 Born           2   4.8510163439089785E-005
 energy          15             (0.45854695863743877,0.27856887218640025)
 Born           0   480.37067630190165     
 Born           1   2.2159600796557401E-002
 Born           2   4.6081997719833883E-005
 energy          16             (0.53487558775317556,0.27856887218640025)
 Born           0   390.21541595626888     
 Born           1   1.8113437454050394E-002
 Born           2   3.9105584443493966E-005
 energy          17             (0.60954525370628532,0.27856887218640025)
 Born           0   325.69620337813438     
 Born           1   1.4210864338975048E-002
 Born           2   3.1956408594400342E-005
 energy          18             (0.62630377044111163,0.25867109560165735)
 Born           0   305.23325545940725     
 Born           1   1.3781421934318937E-002
 Born           2   3.1606959011960104E-005
 energy          19             (0.62630377044111163,0.21887554243217161)
 Born           0   282.15820169306693     
 Born           1   1.4626169890809036E-002
 Born           2   3.4178354385514637E-005
 energy          20             (0.62630377044111163,0.17907998926268587)
 Born           0   252.81931528319092     
 Born           1   1.5587223871642564E-002
 Born           2   3.7038333041544335E-005
 energy          21             (0.62630377044111163,0.13928443609320013)
 Born           0   223.55948638122877     
 Born           1   1.6635252898852572E-002
 Born           2   4.0093989981693340E-005
 energy          22        (0.62630377044111163,9.94888829237143696E-002)
 Born           0   224.18833071511048     
 Born           1   1.7695941424414698E-002
 Born           2   4.3130241808888677E-005
 energy          23        (0.62630377044111163,5.96933297542286273E-002)
 Born           0   224.99362991603164     
 Born           1   1.8635080799450199E-002
 Born           2   4.5772270215119128E-005
 energy          24        (0.62630377044111163,1.98977765847428746E-002)
 Born           0   225.98197986370465     
 Born           1   1.9271421830575817E-002
 Born           2   4.7523736863566535E-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)   10.998031033408758     

##############################################################################
                                 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   0.6263037704 Delta E_F =  -0.32640645E-03
                new E FERMI   0.6266301769  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
 ATOM=           1 LAMBDA_XC=   1.0000000000000000     
  VOL INT.    22.423340925  VAV INT.   -16.044837464  VMT ZERO     0.715541788
===============================================================================

 MIXSTR   2.9999999999999999E-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
===============================================================================

 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 = -1466.29706453 p =  -426.30746519

       valence  contribution :  s =     0.14453459 p =     0.25347992
                                d =     3.99735041
                                ns     -0.00085185
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1888.21001665
                                   band energy per atom :    4.3945130768

     coulomb  contribution :   0   1423.41454942  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     :  -2710.01994925
     total double counting contribution                 :  -1416.68743557
                                   sum of band energies :    4.3945130768
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               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

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