# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120540
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   1074.9517119235447     
 Born           1   2.7191026710326891E-002
 Born           2   4.5519488783005548E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   1072.1519515518826     
 Born           1   2.6978916076317101E-002
 Born           2   4.5071534236911378E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   1066.3522505573926     
 Born           1   2.6544947143856953E-002
 Born           2   4.4174652868547805E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.49026306115417717,0.27856887218640025)
 Born           0   1059.1104158027613     
 Born           1   2.6367068974852952E-002
 Born           2   4.3886496746819900E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44949027180586421,0.27856887218640025)
 Born           0   1038.0278943971209     
 Born           1   2.6308586796837358E-002
 Born           2   4.4096177840794011E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.37931412601848619,0.27856887218640025)
 Born           0   1003.3287616938417     
 Born           1   2.6268262491693770E-002
 Born           2   4.4587893789728269E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.28492223345504508,0.27856887218640025)
 Born           0   959.82602265411163     
 Born           1   2.6350690956941057E-002
 Born           2   4.5554080735988598E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.17331303381667135,0.27856887218640025)
 Born           0   912.94388550135989     
 Born           1   2.6686473056610781E-002
 Born           2   4.7251321698735195E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-5.27634947287651812E-002,0.27856887218640025)
 Born           0   866.84935121326373     
 Born           1   2.7380836608142001E-002
 Born           2   4.9915384635179873E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10         (6.77860443591409845E-002,0.27856887218640025)
 Born           0   821.19471298312828     
 Born           1   2.8363799072513043E-002
 Born           2   5.3465927597563069E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.17939524399751464,0.27856887218640025)
 Born           0   767.54836707228606     
 Born           1   2.9107228220709058E-002
 Born           2   5.6865561575024782E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.27378713656095582,0.27856887218640025)
 Born           0   696.25784128374175     
 Born           1   2.8689986578657331E-002
 Born           2   5.8031589731721546E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.34396328234833390,0.27856887218640025)
 Born           0   619.51744528824611     
 Born           1   2.7023828524286250E-002
 Born           2   5.6269226576138405E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.38473607169664675,0.27856887218640025)
 Born           0   567.08974141987665     
 Born           1   2.5404480742921058E-002
 Born           2   5.3870590239107174E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.41672596873879675,0.27856887218640025)
 Born           0   524.28228367290706     
 Born           1   2.3840099875407601E-002
 Born           2   5.1320726315795170E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.49305459785453348,0.27856887218640025)
 Born           0   428.18824167973423     
 Born           1   1.9498819852843682E-002
 Born           2   4.3636713966923533E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.56772426380764329,0.27856887218640025)
 Born           0   357.27752561413507     
 Born           1   1.5223924297178041E-002
 Born           2   3.5533186519993380E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.58448278054246960,0.25867109560165735)
 Born           0   335.32748141425043     
 Born           1   1.4725495793602269E-002
 Born           2   3.5134768943100836E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.58448278054246960,0.21887554243217161)
 Born           0   311.49377220571142     
 Born           1   1.5613601259836086E-002
 Born           2   3.8116774741859918E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.58448278054246960,0.17907998926268587)
 Born           0   280.68286424865744     
 Born           1   1.6648064329831527E-002
 Born           2   4.1495141545607288E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.58448278054246960,0.13928443609320013)
 Born           0   240.76175328183689     
 Born           1   1.7804888948381645E-002
 Born           2   4.5179191480582823E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.58448278054246960,9.94888829237143696E-002)
 Born           0   236.77754098264757     
 Born           1   1.9005291235621974E-002
 Born           2   4.8917045027142082E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.58448278054246960,5.96933297542286273E-002)
 Born           0   237.82844454992664     
 Born           1   2.0090001057142162E-002
 Born           2   5.2225541500785240E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.58448278054246960,1.98977765847428746E-002)
 Born           0   239.10587963279912     
 Born           1   2.0828467250202244E-002
 Born           2   5.4423348820645326E-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   -0.49026306    0.27856887
TBREF: GREF for energy:    5   -0.44949027    0.27856887
TBREF: GREF for energy:    6   -0.37931413    0.27856887
TBREF: GREF for energy:    7   -0.28492223    0.27856887
TBREF: GREF for energy:    8   -0.17331303    0.27856887
TBREF: GREF for energy:    9   -0.05276349    0.27856887
TBREF: GREF for energy:   10    0.06778604    0.27856887
TBREF: GREF for energy:   11    0.17939524    0.27856887
TBREF: GREF for energy:   12    0.27378714    0.27856887
TBREF: GREF for energy:   13    0.34396328    0.27856887
TBREF: GREF for energy:   14    0.38473607    0.27856887
TBREF: GREF for energy:   15    0.41672597    0.27856887
TBREF: GREF for energy:   16    0.49305460    0.27856887
TBREF: GREF for energy:   17    0.56772426    0.27856887
TBREF: GREF for energy:   18    0.58448278    0.25867110
TBREF: GREF for energy:   19    0.58448278    0.21887554
TBREF: GREF for energy:   20    0.58448278    0.17907999
TBREF: GREF for energy:   21    0.58448278    0.13928444
TBREF: GREF for energy:   22    0.58448278    0.09948888
TBREF: GREF for energy:   23    0.58448278    0.05969333
TBREF: GREF for energy:   24    0.58448278    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 =  -0.490263   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.449490   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.379314   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.284922   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.173313   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.052763   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.067786   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.179395   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.273787   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.343963   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.384736   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.416726   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.493055   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.567724   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.584483   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.584483   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.584483   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.584483   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.584483   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.584483   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.584483   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   1074.9517119235447     
 Born           1   2.7191026710326891E-002
 Born           2   4.5519488783005548E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   1072.1519515518826     
 Born           1   2.6978916076317101E-002
 Born           2   4.5071534236911378E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   1066.3522505573926     
 Born           1   2.6544947143856953E-002
 Born           2   4.4174652868547805E-005
 energy           4            (-0.49026306115417717,0.27856887218640025)
 Born           0   1059.1104158027613     
 Born           1   2.6367068974852952E-002
 Born           2   4.3886496746819900E-005
 energy           5            (-0.44949027180586421,0.27856887218640025)
 Born           0   1038.0278943971209     
 Born           1   2.6308586796837358E-002
 Born           2   4.4096177840794011E-005
 energy           6            (-0.37931412601848619,0.27856887218640025)
 Born           0   1003.3287616938417     
 Born           1   2.6268262491693770E-002
 Born           2   4.4587893789728269E-005
 energy           7            (-0.28492223345504508,0.27856887218640025)
 Born           0   959.82602265411163     
 Born           1   2.6350690956941057E-002
 Born           2   4.5554080735988598E-005
 energy           8            (-0.17331303381667135,0.27856887218640025)
 Born           0   912.94388550135989     
 Born           1   2.6686473056610781E-002
 Born           2   4.7251321698735195E-005
 energy           9       (-5.27634947287651812E-002,0.27856887218640025)
 Born           0   866.84935121326373     
 Born           1   2.7380836608142001E-002
 Born           2   4.9915384635179873E-005
 energy          10        (6.77860443591409845E-002,0.27856887218640025)
 Born           0   821.19471298312828     
 Born           1   2.8363799072513043E-002
 Born           2   5.3465927597563069E-005
 energy          11             (0.17939524399751464,0.27856887218640025)
 Born           0   767.54836707228606     
 Born           1   2.9107228220709058E-002
 Born           2   5.6865561575024782E-005
 energy          12             (0.27378713656095582,0.27856887218640025)
 Born           0   696.25784128374175     
 Born           1   2.8689986578657331E-002
 Born           2   5.8031589731721546E-005
 energy          13             (0.34396328234833390,0.27856887218640025)
 Born           0   619.51744528824611     
 Born           1   2.7023828524286250E-002
 Born           2   5.6269226576138405E-005
 energy          14             (0.38473607169664675,0.27856887218640025)
 Born           0   567.08974141987665     
 Born           1   2.5404480742921058E-002
 Born           2   5.3870590239107174E-005
 energy          15             (0.41672596873879675,0.27856887218640025)
 Born           0   524.28228367290706     
 Born           1   2.3840099875407601E-002
 Born           2   5.1320726315795170E-005
 energy          16             (0.49305459785453348,0.27856887218640025)
 Born           0   428.18824167973423     
 Born           1   1.9498819852843682E-002
 Born           2   4.3636713966923533E-005
 energy          17             (0.56772426380764329,0.27856887218640025)
 Born           0   357.27752561413507     
 Born           1   1.5223924297178041E-002
 Born           2   3.5533186519993380E-005
 energy          18             (0.58448278054246960,0.25867109560165735)
 Born           0   335.32748141425043     
 Born           1   1.4725495793602269E-002
 Born           2   3.5134768943100836E-005
 energy          19             (0.58448278054246960,0.21887554243217161)
 Born           0   311.49377220571142     
 Born           1   1.5613601259836086E-002
 Born           2   3.8116774741859918E-005
 energy          20             (0.58448278054246960,0.17907998926268587)
 Born           0   280.68286424865744     
 Born           1   1.6648064329831527E-002
 Born           2   4.1495141545607288E-005
 energy          21             (0.58448278054246960,0.13928443609320013)
 Born           0   240.76175328183689     
 Born           1   1.7804888948381645E-002
 Born           2   4.5179191480582823E-005
 energy          22        (0.58448278054246960,9.94888829237143696E-002)
 Born           0   236.77754098264757     
 Born           1   1.9005291235621974E-002
 Born           2   4.8917045027142082E-005
 energy          23        (0.58448278054246960,5.96933297542286273E-002)
 Born           0   237.82844454992664     
 Born           1   2.0090001057142162E-002
 Born           2   5.2225541500785240E-005
 energy          24        (0.58448278054246960,1.98977765847428746E-002)
 Born           0   239.10587963279912     
 Born           1   2.0828467250202244E-002
 Born           2   5.4423348820645326E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70743568
          p =  0.71592677
          d =  9.57664158
          ns  -0.00277775
          -------------------
          TOT 10.99722629

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

 Sum of valence charges of atoms (local summation)   10.997226291243344     

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

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

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


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

  Atom    1 charge in wigner seitz cell = 28.997226

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  80 charge neutrality in unit cell =    -0.002774

                old E Fermi   0.5844827805 Delta E_F =  -0.42988308E-03
                new E FERMI   0.5849126636  DOS(E_F) =     6.452240
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.002774    -0.007259
 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.   -20.598165464  VMT ZERO     0.710536322
===============================================================================

 MIXSTR   2.9999999999999999E-002
      rms-error for atom  1 :v+ + v- =  8.7827D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  7.0006D-03
-------------------------------------------------------------------------------

      ITERATION  80 average rms-error : v+ + v- =  1.1231D-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 = -1466.55785821 p =  -426.71278609

       valence  contribution :  s =     0.13411573 p =     0.22857200
                                d =     3.73085513
                                ns     -0.00078137
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1889.17788281
                                   band energy per atom :    4.0927614937

     coulomb  contribution :   0   1419.70184915  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00026228
     --------------------------------------------------------------------
     tot. coulomb contribution :   1419.70158687

     ex.-cor. contribution :   0   -130.05122280  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00135187
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04987094

     eff. pot. contribution     :  -2705.36749398
     total double counting contribution                 :  -1415.71577805
                                   sum of band energies :    4.0927614937
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89366086
                                eV  :           -44965.72217094
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
