# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120540
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   1031.3472387255597     
 Born           1   2.6021007264424485E-002
 Born           2   4.3405367948138851E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   1028.7001706959959     
 Born           1   2.5823439918904029E-002
 Born           2   4.2989789318987325E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   1023.1954303222288     
 Born           1   2.5418728260132931E-002
 Born           2   4.2158851718055755E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48996675749540708,0.27856887218640025)
 Born           0   1016.2788884574695     
 Born           1   2.5254581116533763E-002
 Born           2   4.1897125303709427E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44795321611470884,0.27856887218640025)
 Born           0   996.13627318996862     
 Born           1   2.5209719332183803E-002
 Born           2   4.2117376180086691E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.37564154815918022,0.27856887218640025)
 Born           0   963.03944352344627     
 Born           1   2.5193406289829006E-002
 Born           2   4.2627550552941551E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.27837722684090749,0.27856887218640025)
 Born           0   921.68029850776770     
 Born           1   2.5310458094225646E-002
 Born           2   4.3621083066159069E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.16337166056935565,0.27856887218640025)
 Born           0   877.36431301066978     
 Born           1   2.5694247183950521E-002
 Born           2   4.5360876084428208E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-3.91536924135073572E-002,0.27856887218640025)
 Born           0   834.15104823069771     
 Born           1   2.6457126673651639E-002
 Born           2   4.8099173114787223E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10         (8.50642757423409335E-002,0.27856887218640025)
 Born           0   791.42475302423554     
 Born           1   2.7535268322276717E-002
 Born           2   5.1775604262284020E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.20006984201389272,0.27856887218640025)
 Born           0   739.82874771710999     
 Born           1   2.8375883313609618E-002
 Born           2   5.5319377898784283E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.29733416333216550,0.27856887218640025)
 Born           0   668.43698320182000     
 Born           1   2.7981862624420907E-002
 Born           2   5.6504242101191233E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.36964583128769418,0.27856887218640025)
 Born           0   590.30138789471857     
 Born           1   2.6254735491521672E-002
 Born           2   5.4600136695555421E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.41165937266839231,0.27856887218640025)
 Born           0   537.09374554756232     
 Born           1   2.4580297440275491E-002
 Born           2   5.2074688869502365E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.44394557336931240,0.27856887218640025)
 Born           0   494.91194745300555     
 Born           1   2.3011744315698357E-002
 Born           2   4.9489654901983595E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.52027420248504919,0.27856887218640025)
 Born           0   402.51842331806904     
 Born           1   1.8776560129685146E-002
 Born           2   4.1961320228136482E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.59494386843815894,0.27856887218640025)
 Born           0   335.57953048399332     
 Born           1   1.4673730309591423E-002
 Born           2   3.4187916309466329E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.61170238517298525,0.25867109560165735)
 Born           0   314.57108089355552     
 Born           1   1.4198705727785366E-002
 Born           2   3.3788112869873105E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.61170238517298525,0.21887554243217161)
 Born           0   291.25271638022537     
 Born           1   1.5041187156921668E-002
 Born           2   3.6562072501168101E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.61170238517298525,0.17907998926268587)
 Born           0   261.42013785358284     
 Born           1   1.6009841110323962E-002
 Born           2   3.9669586654144408E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.61170238517298525,0.13928443609320013)
 Born           0   227.14257719763913     
 Born           1   1.7077811711672941E-002
 Born           2   4.3015714899577193E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.61170238517298525,9.94888829237143696E-002)
 Born           0   227.83502588095442     
 Born           1   1.8170355096994915E-002
 Born           2   4.6366820235908589E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.61170238517298525,5.96933297542286273E-002)
 Born           0   228.71652178993284     
 Born           1   1.9146524559163387E-002
 Born           2   4.9301740292259339E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.61170238517298525,1.98977765847428746E-002)
 Born           0   229.79468290974606     
 Born           1   1.9810789466280797E-002
 Born           2   5.1250084995292236E-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   -0.48996676    0.27856887
TBREF: GREF for energy:    5   -0.44795322    0.27856887
TBREF: GREF for energy:    6   -0.37564155    0.27856887
TBREF: GREF for energy:    7   -0.27837723    0.27856887
TBREF: GREF for energy:    8   -0.16337166    0.27856887
TBREF: GREF for energy:    9   -0.03915369    0.27856887
TBREF: GREF for energy:   10    0.08506428    0.27856887
TBREF: GREF for energy:   11    0.20006984    0.27856887
TBREF: GREF for energy:   12    0.29733416    0.27856887
TBREF: GREF for energy:   13    0.36964583    0.27856887
TBREF: GREF for energy:   14    0.41165937    0.27856887
TBREF: GREF for energy:   15    0.44394557    0.27856887
TBREF: GREF for energy:   16    0.52027420    0.27856887
TBREF: GREF for energy:   17    0.59494387    0.27856887
TBREF: GREF for energy:   18    0.61170239    0.25867110
TBREF: GREF for energy:   19    0.61170239    0.21887554
TBREF: GREF for energy:   20    0.61170239    0.17907999
TBREF: GREF for energy:   21    0.61170239    0.13928444
TBREF: GREF for energy:   22    0.61170239    0.09948888
TBREF: GREF for energy:   23    0.61170239    0.05969333
TBREF: GREF for energy:   24    0.61170239    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 =  -0.489967   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.447953   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.375642   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.278377   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.163372   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.039154   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.085064   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.200070   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.297334   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.369646   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.411659   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.443946   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.520274   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.594944   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.611702   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.611702   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.611702   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.611702   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.611702   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.611702   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.611702   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   1031.3472387255597     
 Born           1   2.6021007264424485E-002
 Born           2   4.3405367948138851E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   1028.7001706959959     
 Born           1   2.5823439918904029E-002
 Born           2   4.2989789318987325E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   1023.1954303222288     
 Born           1   2.5418728260132931E-002
 Born           2   4.2158851718055755E-005
 energy           4            (-0.48996675749540708,0.27856887218640025)
 Born           0   1016.2788884574695     
 Born           1   2.5254581116533763E-002
 Born           2   4.1897125303709427E-005
 energy           5            (-0.44795321611470884,0.27856887218640025)
 Born           0   996.13627318996862     
 Born           1   2.5209719332183803E-002
 Born           2   4.2117376180086691E-005
 energy           6            (-0.37564154815918022,0.27856887218640025)
 Born           0   963.03944352344627     
 Born           1   2.5193406289829006E-002
 Born           2   4.2627550552941551E-005
 energy           7            (-0.27837722684090749,0.27856887218640025)
 Born           0   921.68029850776770     
 Born           1   2.5310458094225646E-002
 Born           2   4.3621083066159069E-005
 energy           8            (-0.16337166056935565,0.27856887218640025)
 Born           0   877.36431301066978     
 Born           1   2.5694247183950521E-002
 Born           2   4.5360876084428208E-005
 energy           9       (-3.91536924135073572E-002,0.27856887218640025)
 Born           0   834.15104823069771     
 Born           1   2.6457126673651639E-002
 Born           2   4.8099173114787223E-005
 energy          10        (8.50642757423409335E-002,0.27856887218640025)
 Born           0   791.42475302423554     
 Born           1   2.7535268322276717E-002
 Born           2   5.1775604262284020E-005
 energy          11             (0.20006984201389272,0.27856887218640025)
 Born           0   739.82874771710999     
 Born           1   2.8375883313609618E-002
 Born           2   5.5319377898784283E-005
 energy          12             (0.29733416333216550,0.27856887218640025)
 Born           0   668.43698320182000     
 Born           1   2.7981862624420907E-002
 Born           2   5.6504242101191233E-005
 energy          13             (0.36964583128769418,0.27856887218640025)
 Born           0   590.30138789471857     
 Born           1   2.6254735491521672E-002
 Born           2   5.4600136695555421E-005
 energy          14             (0.41165937266839231,0.27856887218640025)
 Born           0   537.09374554756232     
 Born           1   2.4580297440275491E-002
 Born           2   5.2074688869502365E-005
 energy          15             (0.44394557336931240,0.27856887218640025)
 Born           0   494.91194745300555     
 Born           1   2.3011744315698357E-002
 Born           2   4.9489654901983595E-005
 energy          16             (0.52027420248504919,0.27856887218640025)
 Born           0   402.51842331806904     
 Born           1   1.8776560129685146E-002
 Born           2   4.1961320228136482E-005
 energy          17             (0.59494386843815894,0.27856887218640025)
 Born           0   335.57953048399332     
 Born           1   1.4673730309591423E-002
 Born           2   3.4187916309466329E-005
 energy          18             (0.61170238517298525,0.25867109560165735)
 Born           0   314.57108089355552     
 Born           1   1.4198705727785366E-002
 Born           2   3.3788112869873105E-005
 energy          19             (0.61170238517298525,0.21887554243217161)
 Born           0   291.25271638022537     
 Born           1   1.5041187156921668E-002
 Born           2   3.6562072501168101E-005
 energy          20             (0.61170238517298525,0.17907998926268587)
 Born           0   261.42013785358284     
 Born           1   1.6009841110323962E-002
 Born           2   3.9669586654144408E-005
 energy          21             (0.61170238517298525,0.13928443609320013)
 Born           0   227.14257719763913     
 Born           1   1.7077811711672941E-002
 Born           2   4.3015714899577193E-005
 energy          22        (0.61170238517298525,9.94888829237143696E-002)
 Born           0   227.83502588095442     
 Born           1   1.8170355096994915E-002
 Born           2   4.6366820235908589E-005
 energy          23        (0.61170238517298525,5.96933297542286273E-002)
 Born           0   228.71652178993284     
 Born           1   1.9146524559163387E-002
 Born           2   4.9301740292259339E-005
 energy          24        (0.61170238517298525,1.98977765847428746E-002)
 Born           0   229.79468290974606     
 Born           1   1.9810789466280797E-002
 Born           2   5.1250084995292236E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70475602
          p =  0.73046177
          d =  9.56461568
          ns  -0.00282314
          -------------------
          TOT 10.99701032

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

 Sum of valence charges of atoms (local summation)   10.997010320940770     

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

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

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


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

  Atom    1 charge in wigner seitz cell = 28.997010

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  79 charge neutrality in unit cell =    -0.002990

                old E Fermi   0.6117023852 Delta E_F =  -0.48243706E-03
                new E FERMI   0.6121848222  DOS(E_F) =     6.197034
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.002990    -0.007516
 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.    25.803481522  VAV INT.   -18.518252214  VMT ZERO     0.717664870
===============================================================================

 MIXSTR   2.9999999999999999E-002
      rms-error for atom  1 :v+ + v- =  9.8061D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  7.2122D-03
-------------------------------------------------------------------------------

      ITERATION  79 average rms-error : v+ + v- =  1.2173D-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 = -1466.44210939 p =  -426.47455663

       valence  contribution :  s =     0.14159078 p =     0.24483686
                                d =     3.90687504
                                ns     -0.00084066
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1888.62420399
                                   band energy per atom :    4.2924620287

     coulomb  contribution :   0   1421.17620596  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00027544
     --------------------------------------------------------------------
     tot. coulomb contribution :   1421.17593052

     ex.-cor. contribution :   0   -130.07379181  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00139727
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07239454

     eff. pot. contribution     :  -2707.37585978
     total double counting contribution                 :  -1416.27232380
                                   sum of band energies :    4.2924620287
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89652779
                                eV  :           -44965.76117783
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

     E min =    -0.500000 (Ry)        Fermi energy =     0.612185 (Ry)
     E max =     0.612185 (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

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