# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120834
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   939.16659768581121     
 Born           1   2.1930786374885890E-002
 Born           2   3.4077000454296342E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   937.00992412291157     
 Born           1   2.1777219295275894E-002
 Born           2   3.3775604466402843E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   932.48162829385581     
 Born           1   2.1461422514307504E-002
 Born           2   3.3177764546438865E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48902294605750246,0.27856887218640025)
 Born           0   926.21034837349760     
 Born           1   2.1339514225673609E-002
 Born           2   3.3004443826733751E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44305725651694150,0.27856887218640025)
 Born           0   907.34643235701856     
 Born           1   2.1336613166730120E-002
 Born           2   3.3234508921966297E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.36394334299831121,0.27856887218640025)
 Born           0   876.47443360657360     
 Born           1   2.1392139847280962E-002
 Born           2   3.3749781537548834E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.25752951902242860,0.27856887218640025)
 Born           0   838.20204083561362     
 Born           1   2.1608095999624023E-002
 Born           2   3.4727649467117112E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.13170555891457686,0.27856887218640025)
 Born           0   797.80898120549921     
 Born           1   2.2122465799355995E-002
 Born           2   3.6423547377602819E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9         (4.19739932150675621E-003,0.27856887218640025)
 Born           0   759.40888225617744     
 Born           1   2.3069871982843132E-002
 Born           2   3.9116674827575028E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10              (0.14010035755759037,0.27856887218640025)
 Born           0   722.09016562312388     
 Born           1   2.4424229579112229E-002
 Born           2   4.2833670687405300E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.26592431766544206,0.27856887218640025)
 Born           0   674.35366078615868     
 Born           1   2.5609665944874835E-002
 Born           2   4.6568041323227912E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.37233814164132473,0.27856887218640025)
 Born           0   601.61465310111714     
 Born           1   2.5433538662119552E-002
 Born           2   4.7911844494372973E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.45145205515995507,0.27856887218640025)
 Born           0   519.16604096362300     
 Born           1   2.3709438643037976E-002
 Born           2   4.6009554341297623E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.49741774470051592,0.27856887218640025)
 Born           0   463.86465669777959     
 Born           1   2.2002714968511170E-002
 Born           2   4.3505704030988948E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.53064775683934062,0.27856887218640025)
 Born           0   423.69478729855615     
 Born           1   2.0524631178332135E-002
 Born           2   4.1167646265944338E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.60697638595507741,0.27856887218640025)
 Born           0   341.51337004538203     
 Born           1   1.6783528000809657E-002
 Born           2   3.4877873460401038E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.68164605190818717,0.27856887218640025)
 Born           0   284.52638189303173     
 Born           1   1.3261897036815101E-002
 Born           2   2.8642042317693554E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.69840456864301348,0.25867109560165735)
 Born           0   265.95262251463117     
 Born           1   1.2894285375007116E-002
 Born           2   2.8329902000642634E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.69840456864301348,0.21887554243217161)
 Born           0   244.28568677869973     
 Born           1   1.3678282150391749E-002
 Born           2   3.0499006780592784E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.69840456864301348,0.17907998926268587)
 Born           0   217.27996746620633     
 Born           1   1.4549344287940863E-002
 Born           2   3.2865415745950143E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.69840456864301348,0.13928443609320013)
 Born           0   202.29886935090440     
 Born           1   1.5476671600202899E-002
 Born           2   3.5343289897782649E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.69840456864301348,9.94888829237143696E-002)
 Born           0   202.54084617753765     
 Born           1   1.6395171297881456E-002
 Born           2   3.7760614142697930E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.69840456864301348,5.96933297542286273E-002)
 Born           0   202.90751848427874     
 Born           1   1.7198131607812708E-002
 Born           2   3.9842318938080931E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.69840456864301348,1.98977765847428746E-002)
 Born           0   203.40192497862054     
 Born           1   1.7749449734991242E-002
 Born           2   4.1242860811140700E-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   -0.48902295    0.27856887
TBREF: GREF for energy:    5   -0.44305726    0.27856887
TBREF: GREF for energy:    6   -0.36394334    0.27856887
TBREF: GREF for energy:    7   -0.25752952    0.27856887
TBREF: GREF for energy:    8   -0.13170556    0.27856887
TBREF: GREF for energy:    9    0.00419740    0.27856887
TBREF: GREF for energy:   10    0.14010036    0.27856887
TBREF: GREF for energy:   11    0.26592432    0.27856887
TBREF: GREF for energy:   12    0.37233814    0.27856887
TBREF: GREF for energy:   13    0.45145206    0.27856887
TBREF: GREF for energy:   14    0.49741774    0.27856887
TBREF: GREF for energy:   15    0.53064776    0.27856887
TBREF: GREF for energy:   16    0.60697639    0.27856887
TBREF: GREF for energy:   17    0.68164605    0.27856887
TBREF: GREF for energy:   18    0.69840457    0.25867110
TBREF: GREF for energy:   19    0.69840457    0.21887554
TBREF: GREF for energy:   20    0.69840457    0.17907999
TBREF: GREF for energy:   21    0.69840457    0.13928444
TBREF: GREF for energy:   22    0.69840457    0.09948888
TBREF: GREF for energy:   23    0.69840457    0.05969333
TBREF: GREF for energy:   24    0.69840457    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 =  -0.489023   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.443057   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.363943   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.257530   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.131706   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =   0.004197   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.140100   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.265924   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.372338   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.451452   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.497418   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.530648   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.606976   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.681646   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.698405   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.698405   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.698405   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.698405   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.698405   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.698405   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.698405   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   939.16659768581121     
 Born           1   2.1930786374885890E-002
 Born           2   3.4077000454296342E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   937.00992412291157     
 Born           1   2.1777219295275894E-002
 Born           2   3.3775604466402843E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   932.48162829385581     
 Born           1   2.1461422514307504E-002
 Born           2   3.3177764546438865E-005
 energy           4            (-0.48902294605750246,0.27856887218640025)
 Born           0   926.21034837349760     
 Born           1   2.1339514225673609E-002
 Born           2   3.3004443826733751E-005
 energy           5            (-0.44305725651694150,0.27856887218640025)
 Born           0   907.34643235701856     
 Born           1   2.1336613166730120E-002
 Born           2   3.3234508921966297E-005
 energy           6            (-0.36394334299831121,0.27856887218640025)
 Born           0   876.47443360657360     
 Born           1   2.1392139847280962E-002
 Born           2   3.3749781537548834E-005
 energy           7            (-0.25752951902242860,0.27856887218640025)
 Born           0   838.20204083561362     
 Born           1   2.1608095999624023E-002
 Born           2   3.4727649467117112E-005
 energy           8            (-0.13170555891457686,0.27856887218640025)
 Born           0   797.80898120549921     
 Born           1   2.2122465799355995E-002
 Born           2   3.6423547377602819E-005
 energy           9        (4.19739932150675621E-003,0.27856887218640025)
 Born           0   759.40888225617744     
 Born           1   2.3069871982843132E-002
 Born           2   3.9116674827575028E-005
 energy          10             (0.14010035755759037,0.27856887218640025)
 Born           0   722.09016562312388     
 Born           1   2.4424229579112229E-002
 Born           2   4.2833670687405300E-005
 energy          11             (0.26592431766544206,0.27856887218640025)
 Born           0   674.35366078615868     
 Born           1   2.5609665944874835E-002
 Born           2   4.6568041323227912E-005
 energy          12             (0.37233814164132473,0.27856887218640025)
 Born           0   601.61465310111714     
 Born           1   2.5433538662119552E-002
 Born           2   4.7911844494372973E-005
 energy          13             (0.45145205515995507,0.27856887218640025)
 Born           0   519.16604096362300     
 Born           1   2.3709438643037976E-002
 Born           2   4.6009554341297623E-005
 energy          14             (0.49741774470051592,0.27856887218640025)
 Born           0   463.86465669777959     
 Born           1   2.2002714968511170E-002
 Born           2   4.3505704030988948E-005
 energy          15             (0.53064775683934062,0.27856887218640025)
 Born           0   423.69478729855615     
 Born           1   2.0524631178332135E-002
 Born           2   4.1167646265944338E-005
 energy          16             (0.60697638595507741,0.27856887218640025)
 Born           0   341.51337004538203     
 Born           1   1.6783528000809657E-002
 Born           2   3.4877873460401038E-005
 energy          17             (0.68164605190818717,0.27856887218640025)
 Born           0   284.52638189303173     
 Born           1   1.3261897036815101E-002
 Born           2   2.8642042317693554E-005
 energy          18             (0.69840456864301348,0.25867109560165735)
 Born           0   265.95262251463117     
 Born           1   1.2894285375007116E-002
 Born           2   2.8329902000642634E-005
 energy          19             (0.69840456864301348,0.21887554243217161)
 Born           0   244.28568677869973     
 Born           1   1.3678282150391749E-002
 Born           2   3.0499006780592784E-005
 energy          20             (0.69840456864301348,0.17907998926268587)
 Born           0   217.27996746620633     
 Born           1   1.4549344287940863E-002
 Born           2   3.2865415745950143E-005
 energy          21             (0.69840456864301348,0.13928443609320013)
 Born           0   202.29886935090440     
 Born           1   1.5476671600202899E-002
 Born           2   3.5343289897782649E-005
 energy          22        (0.69840456864301348,9.94888829237143696E-002)
 Born           0   202.54084617753765     
 Born           1   1.6395171297881456E-002
 Born           2   3.7760614142697930E-005
 energy          23        (0.69840456864301348,5.96933297542286273E-002)
 Born           0   202.90751848427874     
 Born           1   1.7198131607812708E-002
 Born           2   3.9842318938080931E-005
 energy          24        (0.69840456864301348,1.98977765847428746E-002)
 Born           0   203.40192497862054     
 Born           1   1.7749449734991242E-002
 Born           2   4.1242860811140700E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.69823004
          p =  0.76268232
          d =  9.53933655
          ns  -0.00253192
          -------------------
          TOT 10.99771699

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

 Sum of valence charges of atoms (local summation)   10.997716986512332     

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

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

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


*******************************************************************************
                   ****** ITERATION :   7 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.997717

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.002283

                old E Fermi   0.6984045686 Delta E_F =  -0.40911766E-03
                new E FERMI   0.6988136863  DOS(E_F) =     5.580335
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.002283    -0.008130
 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.   -15.542990472  VMT ZERO     0.737405559
===============================================================================

 MIXSTR   5.0000000000000003E-002
      rms-error for atom  1 :v+ + v- =  2.4783D-04
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.2886D-05
-------------------------------------------------------------------------------

      ITERATION   7 average rms-error : v+ + v- =  2.4817D-04
-------------------------------------------------------------------------------
                    mixing factor used :     5.00D-02
===============================================================================

 GENERALIZED ANDERSON METHOD USED 
 Iteration index (read in):   7
      AMJ , ---> J=2,  6
          -3.44D-02  1.44D+00  3.98D-01 -7.28D-02 -4.95D-04
 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 = -1465.79376497 p =  -425.53185697

       valence  contribution :  s =     0.17361220 p =     0.30055650
                                d =     4.52456841
                                ns     -0.00095578
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1886.32784061
                                   band energy per atom :    4.9977813304

     coulomb  contribution :   0   1423.19941546  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00027224
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.19914322

     ex.-cor. contribution :   0   -130.11866565  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00129792
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11736773

     eff. pot. contribution     :  -2711.65246269
     total double counting contribution                 :  -1418.57068720
                                   sum of band energies :    4.9977813304
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89852781
                                eV  :           -44965.78838974
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

     E min =    -0.500000 (Ry)        Fermi energy =     0.698814 (Ry)
     E max =     0.698814 (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

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