# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200219095212
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.139517581822906E-002)
 Born           0   1211.31745971623     
 Born           1  3.238768218080612E-002
 Born           2  5.630174656187221E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   1208.17850694493     
 Born           1  3.212670051048391E-002
 Born           2  5.571797203420959E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.247173696368171)
 Born           0   1201.74604808805     
 Born           1  3.159817621372268E-002
 Born           2  5.455748036783844E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.490911004977832,0.278568872186400)
 Born           0   1193.43088070439     
 Born           1  3.136813644431276E-002
 Born           2  5.415751266420525E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.452851437664670,0.278568872186400)
 Born           0   1168.74696012625     
 Born           1  3.123236768442331E-002
 Born           2  5.429808344415391E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.387345157935895,0.278568872186400)
 Born           0   1127.96904520515     
 Born           1  3.105965305277978E-002
 Born           2  5.467815281198470E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.299234566380704,0.278568872186400)
 Born           0   1076.47895981783     
 Born           1  3.096218550360865E-002
 Born           2  5.550529297852123E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.195052392085077,0.278568872186400)
 Born           0   1020.31624226620     
 Born           1  3.107335137420991E-002
 Born           2  5.704203055967573E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-8.252481251989241E-002,0.278568872186400)
 Born           0   964.255027570232     
 Born           1  3.149028761102276E-002
 Born           2  5.950366741661733E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (3.000276704529268E-002,0.278568872186400)
 Born           0   908.926218559560     
 Born           1  3.213410682403692E-002
 Born           2  6.276536055744385E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (0.134184941340919,0.278568872186400)
 Born           0   848.265147578334     
 Born           1  3.252857164096195E-002
 Born           2  6.582002106247416E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (0.222295532896110,0.278568872186400)
 Born           0   775.477267023311     
 Born           1  3.190869260621124E-002
 Born           2  6.680670606689074E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (0.287801812624885,0.278568872186400)
 Born           0   700.867227910885     
 Born           1  3.022817716044770E-002
 Born           2  6.510464344291351E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (0.325861379938047,0.278568872186400)
 Born           0   649.825305170099     
 Born           1  2.863421858592736E-002
 Born           2  6.277249810750422E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (0.357203333156542,0.278568872186400)
 Born           0   605.274879736353     
 Born           1  2.699579671342128E-002
 Born           2  6.009255582033746E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (0.433531962272279,0.278568872186400)
 Born           0   499.159107200803     
 Born           1  2.217513164345695E-002
 Born           2  5.137496532583979E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (0.508201628225389,0.278568872186400)
 Born           0   416.732831440872     
 Born           1  1.724750910701157E-002
 Born           2  4.169539193012664E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (0.524960144960215,0.258671095601657)
 Born           0   392.162565695277     
 Born           1  1.662581932766216E-002
 Born           2  4.122406252374499E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (0.524960144960215,0.218875542432172)
 Born           0   367.356336331668     
 Born           1  1.759655109539614E-002
 Born           2  4.496178435756462E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (0.524960144960215,0.179079989262686)
 Born           0   334.412359145101     
 Born           1  1.877594838086207E-002
 Born           2  4.933855061007064E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (0.524960144960215,0.139284436093200)
 Born           0   290.179533446797     
 Born           1  2.015810057493440E-002
 Born           2  5.429754047524615E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (0.524960144960215,9.948888292371437E-002)
 Born           0   255.580387496777     
 Born           1  2.166446937126700E-002
 Born           2  5.954250400113575E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (0.524960144960215,5.969332975422863E-002)
 Born           0   256.926730515636     
 Born           1  2.308676698835509E-002
 Born           2  6.436485819798304E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.524960144960215,1.989777658474287E-002)
 Born           0   258.580117716297     
 Born           1  2.407415490611900E-002
 Born           2  6.761867561245147E-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   -0.49091100    0.27856887
TBREF: GREF for energy:    5   -0.45285144    0.27856887
TBREF: GREF for energy:    6   -0.38734516    0.27856887
TBREF: GREF for energy:    7   -0.29923457    0.27856887
TBREF: GREF for energy:    8   -0.19505239    0.27856887
TBREF: GREF for energy:    9   -0.08252481    0.27856887
TBREF: GREF for energy:   10    0.03000277    0.27856887
TBREF: GREF for energy:   11    0.13418494    0.27856887
TBREF: GREF for energy:   12    0.22229553    0.27856887
TBREF: GREF for energy:   13    0.28780181    0.27856887
TBREF: GREF for energy:   14    0.32586138    0.27856887
TBREF: GREF for energy:   15    0.35720333    0.27856887
TBREF: GREF for energy:   16    0.43353196    0.27856887
TBREF: GREF for energy:   17    0.50820163    0.27856887
TBREF: GREF for energy:   18    0.52496014    0.25867110
TBREF: GREF for energy:   19    0.52496014    0.21887554
TBREF: GREF for energy:   20    0.52496014    0.17907999
TBREF: GREF for energy:   21    0.52496014    0.13928444
TBREF: GREF for energy:   22    0.52496014    0.09948888
TBREF: GREF for energy:   23    0.52496014    0.05969333
TBREF: GREF for energy:   24    0.52496014    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 =  -0.490911   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.452851   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.387345   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.299235   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.195052   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.082525   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.030003   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.134185   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.222296   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.287802   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.325861   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.357203   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.433532   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.508202   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.524960   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.524960   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.524960   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.524960   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.524960   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.524960   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.524960   0.019898 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
 energy           1 (-0.500000000000000,3.139517581822906E-002)
 Born           0   1211.31745971623     
 Born           1  3.238768218080612E-002
 Born           2  5.630174656187221E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   1208.17850694493     
 Born           1  3.212670051048391E-002
 Born           2  5.571797203420959E-005
 energy           3 (-0.500000000000000,0.247173696368171)
 Born           0   1201.74604808805     
 Born           1  3.159817621372268E-002
 Born           2  5.455748036783844E-005
 energy           4 (-0.490911004977832,0.278568872186400)
 Born           0   1193.43088070439     
 Born           1  3.136813644431276E-002
 Born           2  5.415751266420525E-005
 energy           5 (-0.452851437664670,0.278568872186400)
 Born           0   1168.74696012625     
 Born           1  3.123236768442331E-002
 Born           2  5.429808344415391E-005
 energy           6 (-0.387345157935895,0.278568872186400)
 Born           0   1127.96904520515     
 Born           1  3.105965305277978E-002
 Born           2  5.467815281198470E-005
 energy           7 (-0.299234566380704,0.278568872186400)
 Born           0   1076.47895981783     
 Born           1  3.096218550360865E-002
 Born           2  5.550529297852123E-005
 energy           8 (-0.195052392085077,0.278568872186400)
 Born           0   1020.31624226620     
 Born           1  3.107335137420991E-002
 Born           2  5.704203055967573E-005
 energy           9 (-8.252481251989241E-002,0.278568872186400)
 Born           0   964.255027570232     
 Born           1  3.149028761102276E-002
 Born           2  5.950366741661733E-005
 energy          10 (3.000276704529268E-002,0.278568872186400)
 Born           0   908.926218559560     
 Born           1  3.213410682403692E-002
 Born           2  6.276536055744385E-005
 energy          11 (0.134184941340919,0.278568872186400)
 Born           0   848.265147578334     
 Born           1  3.252857164096195E-002
 Born           2  6.582002106247416E-005
 energy          12 (0.222295532896110,0.278568872186400)
 Born           0   775.477267023311     
 Born           1  3.190869260621124E-002
 Born           2  6.680670606689074E-005
 energy          13 (0.287801812624885,0.278568872186400)
 Born           0   700.867227910885     
 Born           1  3.022817716044770E-002
 Born           2  6.510464344291351E-005
 energy          14 (0.325861379938047,0.278568872186400)
 Born           0   649.825305170099     
 Born           1  2.863421858592736E-002
 Born           2  6.277249810750422E-005
 energy          15 (0.357203333156542,0.278568872186400)
 Born           0   605.274879736353     
 Born           1  2.699579671342128E-002
 Born           2  6.009255582033746E-005
 energy          16 (0.433531962272279,0.278568872186400)
 Born           0   499.159107200803     
 Born           1  2.217513164345695E-002
 Born           2  5.137496532583979E-005
 energy          17 (0.508201628225389,0.278568872186400)
 Born           0   416.732831440872     
 Born           1  1.724750910701157E-002
 Born           2  4.169539193012664E-005
 energy          18 (0.524960144960215,0.258671095601657)
 Born           0   392.162565695277     
 Born           1  1.662581932766216E-002
 Born           2  4.122406252374499E-005
 energy          19 (0.524960144960215,0.218875542432172)
 Born           0   367.356336331668     
 Born           1  1.759655109539614E-002
 Born           2  4.496178435756462E-005
 energy          20 (0.524960144960215,0.179079989262686)
 Born           0   334.412359145101     
 Born           1  1.877594838086207E-002
 Born           2  4.933855061007064E-005
 energy          21 (0.524960144960215,0.139284436093200)
 Born           0   290.179533446797     
 Born           1  2.015810057493440E-002
 Born           2  5.429754047524615E-005
 energy          22 (0.524960144960215,9.948888292371437E-002)
 Born           0   255.580387496777     
 Born           1  2.166446937126700E-002
 Born           2  5.954250400113575E-005
 energy          23 (0.524960144960215,5.969332975422863E-002)
 Born           0   256.926730515636     
 Born           1  2.308676698835509E-002
 Born           2  6.436485819798304E-005
 energy          24 (0.524960144960215,1.989777658474287E-002)
 Born           0   258.580117716297     
 Born           1  2.407415490611900E-002
 Born           2  6.761867561245147E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.71585426
          p =  0.67067281
          d =  9.61342147
          ns  -0.00263661
          -------------------
          TOT 10.99731192
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.9973119213624     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


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

  Atom    1 charge in wigner seitz cell = 28.997312
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  80 charge neutrality in unit cell =    -0.002688
 
                old E Fermi   0.5249601450 Delta E_F =  -0.37509968E-03
                new E FERMI   0.5253352446  DOS(E_F) =     7.166305
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.002688    -0.006516
 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
  VOL INT.    45.878941439  VAV INT.   -32.354961499  VMT ZERO     0.705224674
===============================================================================

 MIXSTR  3.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  7.7742D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  6.8850D-03
-------------------------------------------------------------------------------

      ITERATION  80 average rms-error : v+ + v- =  1.0385D-02
-------------------------------------------------------------------------------
                    mixing factor used :     3.00D-02
===============================================================================

================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.80513980 p =  -427.19880605

       valence  contribution :  s =     0.12472966 p =     0.19444310
                                d =     3.37987168
                                ns     -0.00066025
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1890.30556166
                                   band energy per atom :    3.6983841947

     coulomb  contribution :   0   1411.35701181  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00022560
     --------------------------------------------------------------------
     tot. coulomb contribution :   1411.35678621

     ex.-cor. contribution :   0   -129.99481013  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00121991
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -129.99359022

     eff. pot. contribution     :  -2695.93682943
     total double counting contribution                 :  -1414.57363344
                                   sum of band energies :    3.6983841947
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.87919510
                                eV  :           -44965.52535271
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
