# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200220210535
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.139517581822906E-002)
 Born           0   996.070343917202     
 Born           1  2.423313983621713E-002
 Born           2  3.893254580870588E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   993.802299546979     
 Born           1  2.406506527521295E-002
 Born           2  3.859352302184121E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.247173696368171)
 Born           0   989.060307561733     
 Born           1  2.371774823555214E-002
 Born           2  3.791065968995325E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.489386754889166,0.278568872186400)
 Born           0   982.315171669138     
 Born           1  2.357582312964915E-002
 Born           2  3.769975026248353E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.444944490841090,0.278568872186400)
 Born           0   961.783423794510     
 Born           1  2.353817980346273E-002
 Born           2  3.790805130535787E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.368452623328277,0.278568872186400)
 Born           0   928.100785530756     
 Born           1  2.353460055465201E-002
 Born           2  3.839211327050447E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.265565637170296,0.278568872186400)
 Born           0   886.140134261822     
 Born           1  2.367100496223315E-002
 Born           2  3.934026977847433E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.143911818537739,0.278568872186400)
 Born           0   841.457770397181     
 Born           1  2.408670016568744E-002
 Born           2  4.101681144656329E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-1.251304664477926E-002,0.278568872186400)
 Born           0   798.437194389945     
 Born           1  2.491109129877215E-002
 Born           2  4.369798174413069E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (0.118885725248181,0.278568872186400)
 Born           0   756.708659539116     
 Born           1  2.611093457528370E-002
 Born           2  4.739055843250451E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (0.240539543880737,0.278568872186400)
 Born           0   706.354661241356     
 Born           1  2.714176417591153E-002
 Born           2  5.109682677277050E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (0.343426530038718,0.278568872186400)
 Born           0   634.580042289329     
 Born           1  2.691034295433997E-002
 Born           2  5.250239754942934E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (0.419918397551531,0.278568872186400)
 Born           0   554.404108659489     
 Born           1  2.522210585212573E-002
 Born           2  5.070510880724821E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (0.464360661599608,0.278568872186400)
 Born           0   499.818809882072     
 Born           1  2.353224269150352E-002
 Born           2  4.821162572310743E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (0.497226864906769,0.278568872186400)
 Born           0   458.517640058635     
 Born           1  2.200877217159903E-002
 Born           2  4.576136025742086E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (0.573555494022505,0.278568872186400)
 Born           0   370.836500209965     
 Born           1  1.800955853712206E-002
 Born           2  3.885974312135608E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (0.648225159975615,0.278568872186400)
 Born           0   308.143756209162     
 Born           1  1.416380317831901E-002
 Born           2  3.181924423847644E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (0.664983676710441,0.258671095601657)
 Born           0   288.259162573921     
 Born           1  1.374660530333202E-002
 Born           2  3.147735554603119E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (0.664983676710441,0.218875542432172)
 Born           0   265.927213107719     
 Born           1  1.459082591410864E-002
 Born           2  3.400826551589365E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (0.664983676710441,0.179079989262686)
 Born           0   237.663131213367     
 Born           1  1.554857282172713E-002
 Born           2  3.681705623658850E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (0.664983676710441,0.139284436093200)
 Born           0   208.805820320442     
 Born           1  1.659104743336177E-002
 Born           2  3.981393053616626E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (0.664983676710441,9.948888292371437E-002)
 Born           0   209.082423481153     
 Born           1  1.764652066120255E-002
 Born           2  4.279374994758588E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (0.664983676710441,5.969332975422863E-002)
 Born           0   209.503630549534     
 Born           1  1.858619621550327E-002
 Born           2  4.540075458962565E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.664983676710441,1.989777658474287E-002)
 Born           0   210.073705577494     
 Born           1  1.923550313148900E-002
 Born           2  4.716205238572337E-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   -0.48938675    0.27856887
TBREF: GREF for energy:    5   -0.44494449    0.27856887
TBREF: GREF for energy:    6   -0.36845262    0.27856887
TBREF: GREF for energy:    7   -0.26556564    0.27856887
TBREF: GREF for energy:    8   -0.14391182    0.27856887
TBREF: GREF for energy:    9   -0.01251305    0.27856887
TBREF: GREF for energy:   10    0.11888573    0.27856887
TBREF: GREF for energy:   11    0.24053954    0.27856887
TBREF: GREF for energy:   12    0.34342653    0.27856887
TBREF: GREF for energy:   13    0.41991840    0.27856887
TBREF: GREF for energy:   14    0.46436066    0.27856887
TBREF: GREF for energy:   15    0.49722686    0.27856887
TBREF: GREF for energy:   16    0.57355549    0.27856887
TBREF: GREF for energy:   17    0.64822516    0.27856887
TBREF: GREF for energy:   18    0.66498368    0.25867110
TBREF: GREF for energy:   19    0.66498368    0.21887554
TBREF: GREF for energy:   20    0.66498368    0.17907999
TBREF: GREF for energy:   21    0.66498368    0.13928444
TBREF: GREF for energy:   22    0.66498368    0.09948888
TBREF: GREF for energy:   23    0.66498368    0.05969333
TBREF: GREF for energy:   24    0.66498368    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 =  -0.489387   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.444944   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.368453   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.265566   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.143912   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.012513   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.118886   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.240540   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.343427   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.419918   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.464361   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.497227   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.573555   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.648225   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.664984   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.664984   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.664984   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.664984   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.664984   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.664984   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.664984   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   996.070343917202     
 Born           1  2.423313983621713E-002
 Born           2  3.893254580870588E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   993.802299546979     
 Born           1  2.406506527521295E-002
 Born           2  3.859352302184121E-005
 energy           3 (-0.500000000000000,0.247173696368171)
 Born           0   989.060307561733     
 Born           1  2.371774823555214E-002
 Born           2  3.791065968995325E-005
 energy           4 (-0.489386754889166,0.278568872186400)
 Born           0   982.315171669138     
 Born           1  2.357582312964915E-002
 Born           2  3.769975026248353E-005
 energy           5 (-0.444944490841090,0.278568872186400)
 Born           0   961.783423794510     
 Born           1  2.353817980346273E-002
 Born           2  3.790805130535787E-005
 energy           6 (-0.368452623328277,0.278568872186400)
 Born           0   928.100785530756     
 Born           1  2.353460055465201E-002
 Born           2  3.839211327050447E-005
 energy           7 (-0.265565637170296,0.278568872186400)
 Born           0   886.140134261822     
 Born           1  2.367100496223315E-002
 Born           2  3.934026977847433E-005
 energy           8 (-0.143911818537739,0.278568872186400)
 Born           0   841.457770397181     
 Born           1  2.408670016568744E-002
 Born           2  4.101681144656329E-005
 energy           9 (-1.251304664477926E-002,0.278568872186400)
 Born           0   798.437194389945     
 Born           1  2.491109129877215E-002
 Born           2  4.369798174413069E-005
 energy          10 (0.118885725248181,0.278568872186400)
 Born           0   756.708659539116     
 Born           1  2.611093457528370E-002
 Born           2  4.739055843250451E-005
 energy          11 (0.240539543880737,0.278568872186400)
 Born           0   706.354661241356     
 Born           1  2.714176417591153E-002
 Born           2  5.109682677277050E-005
 energy          12 (0.343426530038718,0.278568872186400)
 Born           0   634.580042289329     
 Born           1  2.691034295433997E-002
 Born           2  5.250239754942934E-005
 energy          13 (0.419918397551531,0.278568872186400)
 Born           0   554.404108659489     
 Born           1  2.522210585212573E-002
 Born           2  5.070510880724821E-005
 energy          14 (0.464360661599608,0.278568872186400)
 Born           0   499.818809882072     
 Born           1  2.353224269150352E-002
 Born           2  4.821162572310743E-005
 energy          15 (0.497226864906769,0.278568872186400)
 Born           0   458.517640058635     
 Born           1  2.200877217159903E-002
 Born           2  4.576136025742086E-005
 energy          16 (0.573555494022505,0.278568872186400)
 Born           0   370.836500209965     
 Born           1  1.800955853712206E-002
 Born           2  3.885974312135608E-005
 energy          17 (0.648225159975615,0.278568872186400)
 Born           0   308.143756209162     
 Born           1  1.416380317831901E-002
 Born           2  3.181924423847644E-005
 energy          18 (0.664983676710441,0.258671095601657)
 Born           0   288.259162573921     
 Born           1  1.374660530333202E-002
 Born           2  3.147735554603119E-005
 energy          19 (0.664983676710441,0.218875542432172)
 Born           0   265.927213107719     
 Born           1  1.459082591410864E-002
 Born           2  3.400826551589365E-005
 energy          20 (0.664983676710441,0.179079989262686)
 Born           0   237.663131213367     
 Born           1  1.554857282172713E-002
 Born           2  3.681705623658850E-005
 energy          21 (0.664983676710441,0.139284436093200)
 Born           0   208.805820320442     
 Born           1  1.659104743336177E-002
 Born           2  3.981393053616626E-005
 energy          22 (0.664983676710441,9.948888292371437E-002)
 Born           0   209.082423481153     
 Born           1  1.764652066120255E-002
 Born           2  4.279374994758588E-005
 energy          23 (0.664983676710441,5.969332975422863E-002)
 Born           0   209.503630549534     
 Born           1  1.858619621550327E-002
 Born           2  4.540075458962565E-005
 energy          24 (0.664983676710441,1.989777658474287E-002)
 Born           0   210.073705577494     
 Born           1  1.923550313148900E-002
 Born           2  4.716205238572337E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.70210172
          p =  0.74040189
          d =  9.55936925
          ns  -0.00243294
          -------------------
          TOT 10.99943993
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.9994399254392     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :   8 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.999440
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.000560
 
                old E Fermi   0.6649836767 Delta E_F =  -0.95749941E-04
                new E FERMI   0.6650794267  DOS(E_F) =     5.849346
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.000560    -0.007690
 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.    30.663939835  VAV INT.   -22.757345035  VMT ZERO     0.742153329
===============================================================================

 MIXSTR  5.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  4.7405D-05
      rms-error non spherical contribution for atom   1 :v+ + v- =  2.2086D-06
-------------------------------------------------------------------------------

      ITERATION   8 average rms-error : v+ + v- =  4.7456D-05
-------------------------------------------------------------------------------
                    mixing factor used :     5.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1465.92929760 p =  -425.79470602

       valence  contribution :  s =     0.16916977 p =     0.28142777
                                d =     4.34883985
                                ns     -0.00087633
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1886.92544255
                                   band energy per atom :    4.7985610655

     coulomb  contribution :   0   1416.29859132  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00024842
     --------------------------------------------------------------------
     tot. coulomb contribution :   1416.29834290

     ex.-cor. contribution :   0   -130.08017705  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00121333
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07896372

     eff. pot. contribution     :  -2704.19151116
     total double counting contribution                 :  -1417.97213197
                                   sum of band energies :    4.7985610655
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89757453
                                eV  :           -44965.77541949
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
