# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120816
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   1073.9787484604301     
 Born           1   2.6506183536151060E-002
 Born           2   4.3583341131937666E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   1071.2210911184618     
 Born           1   2.6299409027187606E-002
 Born           2   4.3155304757600486E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   1065.5065935545886     
 Born           1   2.5875621416400395E-002
 Born           2   4.2297658799893245E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.49021858700004961,0.27856887218640025)
 Born           0   1058.2667464608664     
 Born           1   2.5703485254412305E-002
 Born           2   4.2024821045459894E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44925956506402104,0.27856887218640025)
 Born           0   1037.0684243392564     
 Born           1   2.5653717078231868E-002
 Born           2   4.2237944301405776E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.37876288478698011,0.27856887218640025)
 Born           0   1002.1804801358761     
 Born           1   2.5627897214800764E-002
 Born           2   4.2731976069356025E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.28393985060452209,0.27856887218640025)
 Born           0   958.44553951399052     
 Born           1   2.5729026405500118E-002
 Born           2   4.3693355250338034E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.17182086808413941,0.27856887218640025)
 Born           0   911.32506383304133     
 Born           1   2.6086434800797777E-002
 Born           2   4.5371975408441385E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-5.07207104839582645E-002,0.27856887218640025)
 Born           0   865.02864151619769     
 Born           1   2.6805910938346909E-002
 Born           2   4.8000515657902074E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10         (7.03794471162228902E-002,0.27856887218640025)
 Born           0   819.24560369525602     
 Born           1   2.7821955037112097E-002
 Born           2   5.1509159535703778E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.18249842963660551,0.27856887218640025)
 Born           0   765.52690878585520     
 Born           1   2.8614001780673456E-002
 Born           2   5.4896952581370369E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.27732146381906359,0.27856887218640025)
 Born           0   694.10966895698505     
 Born           1   2.8259959678682025E-002
 Born           2   5.6124810595561512E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.34781814409610456,0.27856887218640025)
 Born           0   617.17537353093803     
 Born           1   2.6653292666211852E-002
 Born           2   5.4482900264866423E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.38877716603213303,0.27856887218640025)
 Born           0   564.62534494117938     
 Born           1   2.5071413998458154E-002
 Born           2   5.2187347721535837E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.42081153722841058,0.27856887218640025)
 Born           0   521.88387295975133     
 Born           1   2.3542270352582776E-002
 Born           2   4.9742156474792425E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.49714016634414732,0.27856887218640025)
 Born           0   426.19313679306100     
 Born           1   1.9292986611770851E-002
 Born           2   4.2362269922761102E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.57180983229725713,0.27856887218640025)
 Born           0   355.68054237314561     
 Born           1   1.5097408449047821E-002
 Born           2   3.4562832240413593E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.58856834903208344,0.25867109560165735)
 Born           0   333.82316124815378     
 Born           1   1.4624289740103779E-002
 Born           2   3.4200715631679551E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.58856834903208344,0.21887554243217161)
 Born           0   310.04355359807965     
 Born           1   1.5533606701955324E-002
 Born           2   3.7119546670385421E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.58856834903208344,0.17907998926268587)
 Born           0   279.32948186464392     
 Born           1   1.6589615400295073E-002
 Born           2   4.0422522800627625E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.58856834903208344,0.13928443609320013)
 Born           0   239.57364788423627     
 Born           1   1.7767220772167427E-002
 Born           2   4.4020557768384887E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.58856834903208344,9.94888829237143696E-002)
 Born           0   235.43043974581821     
 Born           1   1.8986176878447114E-002
 Born           2   4.7668111630569926E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.58856834903208344,5.96933297542286273E-002)
 Born           0   236.42997152986067     
 Born           1   2.0085609677891490E-002
 Born           2   5.0895685656980913E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.58856834903208344,1.98977765847428746E-002)
 Born           0   237.65071646076066     
 Born           1   2.0833544102647136E-002
 Born           2   5.3042098179820588E-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   -0.49021859    0.27856887
TBREF: GREF for energy:    5   -0.44925957    0.27856887
TBREF: GREF for energy:    6   -0.37876288    0.27856887
TBREF: GREF for energy:    7   -0.28393985    0.27856887
TBREF: GREF for energy:    8   -0.17182087    0.27856887
TBREF: GREF for energy:    9   -0.05072071    0.27856887
TBREF: GREF for energy:   10    0.07037945    0.27856887
TBREF: GREF for energy:   11    0.18249843    0.27856887
TBREF: GREF for energy:   12    0.27732146    0.27856887
TBREF: GREF for energy:   13    0.34781814    0.27856887
TBREF: GREF for energy:   14    0.38877717    0.27856887
TBREF: GREF for energy:   15    0.42081154    0.27856887
TBREF: GREF for energy:   16    0.49714017    0.27856887
TBREF: GREF for energy:   17    0.57180983    0.27856887
TBREF: GREF for energy:   18    0.58856835    0.25867110
TBREF: GREF for energy:   19    0.58856835    0.21887554
TBREF: GREF for energy:   20    0.58856835    0.17907999
TBREF: GREF for energy:   21    0.58856835    0.13928444
TBREF: GREF for energy:   22    0.58856835    0.09948888
TBREF: GREF for energy:   23    0.58856835    0.05969333
TBREF: GREF for energy:   24    0.58856835    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 =  -0.490219   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.449260   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.378763   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.283940   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.171821   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.050721   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.070379   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.182498   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.277321   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.347818   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.388777   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.420812   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.497140   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.571810   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.588568   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.588568   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.588568   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.588568   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.588568   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.588568   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.588568   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   1073.9787484604301     
 Born           1   2.6506183536151060E-002
 Born           2   4.3583341131937666E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   1071.2210911184618     
 Born           1   2.6299409027187606E-002
 Born           2   4.3155304757600486E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   1065.5065935545886     
 Born           1   2.5875621416400395E-002
 Born           2   4.2297658799893245E-005
 energy           4            (-0.49021858700004961,0.27856887218640025)
 Born           0   1058.2667464608664     
 Born           1   2.5703485254412305E-002
 Born           2   4.2024821045459894E-005
 energy           5            (-0.44925956506402104,0.27856887218640025)
 Born           0   1037.0684243392564     
 Born           1   2.5653717078231868E-002
 Born           2   4.2237944301405776E-005
 energy           6            (-0.37876288478698011,0.27856887218640025)
 Born           0   1002.1804801358761     
 Born           1   2.5627897214800764E-002
 Born           2   4.2731976069356025E-005
 energy           7            (-0.28393985060452209,0.27856887218640025)
 Born           0   958.44553951399052     
 Born           1   2.5729026405500118E-002
 Born           2   4.3693355250338034E-005
 energy           8            (-0.17182086808413941,0.27856887218640025)
 Born           0   911.32506383304133     
 Born           1   2.6086434800797777E-002
 Born           2   4.5371975408441385E-005
 energy           9       (-5.07207104839582645E-002,0.27856887218640025)
 Born           0   865.02864151619769     
 Born           1   2.6805910938346909E-002
 Born           2   4.8000515657902074E-005
 energy          10        (7.03794471162228902E-002,0.27856887218640025)
 Born           0   819.24560369525602     
 Born           1   2.7821955037112097E-002
 Born           2   5.1509159535703778E-005
 energy          11             (0.18249842963660551,0.27856887218640025)
 Born           0   765.52690878585520     
 Born           1   2.8614001780673456E-002
 Born           2   5.4896952581370369E-005
 energy          12             (0.27732146381906359,0.27856887218640025)
 Born           0   694.10966895698505     
 Born           1   2.8259959678682025E-002
 Born           2   5.6124810595561512E-005
 energy          13             (0.34781814409610456,0.27856887218640025)
 Born           0   617.17537353093803     
 Born           1   2.6653292666211852E-002
 Born           2   5.4482900264866423E-005
 energy          14             (0.38877716603213303,0.27856887218640025)
 Born           0   564.62534494117938     
 Born           1   2.5071413998458154E-002
 Born           2   5.2187347721535837E-005
 energy          15             (0.42081153722841058,0.27856887218640025)
 Born           0   521.88387295975133     
 Born           1   2.3542270352582776E-002
 Born           2   4.9742156474792425E-005
 energy          16             (0.49714016634414732,0.27856887218640025)
 Born           0   426.19313679306100     
 Born           1   1.9292986611770851E-002
 Born           2   4.2362269922761102E-005
 energy          17             (0.57180983229725713,0.27856887218640025)
 Born           0   355.68054237314561     
 Born           1   1.5097408449047821E-002
 Born           2   3.4562832240413593E-005
 energy          18             (0.58856834903208344,0.25867109560165735)
 Born           0   333.82316124815378     
 Born           1   1.4624289740103779E-002
 Born           2   3.4200715631679551E-005
 energy          19             (0.58856834903208344,0.21887554243217161)
 Born           0   310.04355359807965     
 Born           1   1.5533606701955324E-002
 Born           2   3.7119546670385421E-005
 energy          20             (0.58856834903208344,0.17907998926268587)
 Born           0   279.32948186464392     
 Born           1   1.6589615400295073E-002
 Born           2   4.0422522800627625E-005
 energy          21             (0.58856834903208344,0.13928443609320013)
 Born           0   239.57364788423627     
 Born           1   1.7767220772167427E-002
 Born           2   4.4020557768384887E-005
 energy          22        (0.58856834903208344,9.94888829237143696E-002)
 Born           0   235.43043974581821     
 Born           1   1.8986176878447114E-002
 Born           2   4.7668111630569926E-005
 energy          23        (0.58856834903208344,5.96933297542286273E-002)
 Born           0   236.42997152986067     
 Born           1   2.0085609677891490E-002
 Born           2   5.0895685656980913E-005
 energy          24        (0.58856834903208344,1.98977765847428746E-002)
 Born           0   237.65071646076066     
 Born           1   2.0833544102647136E-002
 Born           2   5.3042098179820588E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70722254
          p =  0.71638853
          d =  9.57709221
          ns  -0.00268173
          -------------------
          TOT 10.99802156

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

 Sum of valence charges of atoms (local summation)   10.998021556283948     

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

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

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


*******************************************************************************
                   ****** ITERATION :  11 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.998022

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  11 charge neutrality in unit cell =    -0.001978

                old E Fermi   0.5885683490 Delta E_F =  -0.30851136E-03
                new E FERMI   0.5888768604  DOS(E_F) =     6.412872
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.001978    -0.007269
 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.    28.989602388  VAV INT.   -20.600112672  VMT ZERO     0.710603491
===============================================================================

 MIXSTR   2.9999999999999999E-002
      rms-error for atom  1 :v+ + v- =  6.2871D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  5.0036D-03
-------------------------------------------------------------------------------

      ITERATION  11 average rms-error : v+ + v- =  8.0351D-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 = -1466.46665140 p =  -426.63210285

       valence  contribution :  s =     0.13625474 p =     0.23139639
                                d =     3.76666447
                                ns     -0.00077312
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1888.96521177
                                   band energy per atom :    4.1335424757

     coulomb  contribution :   0   1419.67567812  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4     -0.00025488
     --------------------------------------------------------------------
     tot. coulomb contribution :   1419.67542324

     ex.-cor. contribution :   0   -130.04892793  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00130509
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04762284

     eff. pot. contribution     :  -2705.55621038
     total double counting contribution                 :  -1415.92840997
                                   sum of band energies :    4.1335424757
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89362174
                                eV  :           -44965.72163863
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

     E min =    -0.500000 (Ry)        Fermi energy =     0.588877 (Ry)
     E max =     0.588877 (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

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