# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200220210452
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.139517581822906E-002)
 Born           0   816.414297406151     
 Born           1  2.050029695094097E-002
 Born           2  3.334548741760847E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   814.715015274289     
 Born           1  2.037894525538978E-002
 Born           2  3.309652971433516E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.247173696368171)
 Born           0   811.105412518067     
 Born           1  2.012820349386757E-002
 Born           2  3.260083445040088E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.487628799008559,0.278568872186400)
 Born           0   805.687753010506     
 Born           1  2.003004082428420E-002
 Born           2  3.246450188550513E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.435825210632726,0.278568872186400)
 Born           0   789.041840137112     
 Born           1  2.002848468788444E-002
 Born           2  3.269846419359158E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.346663389028724,0.278568872186400)
 Born           0   761.990863510038     
 Born           1  2.009047937453319E-002
 Born           2  3.323314996297414E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.226734416139488,0.278568872186400)
 Born           0   728.936440527572     
 Born           1  2.032776861942125E-002
 Born           2  3.427315967475110E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-8.493011161594281E-002,0.278568872186400)
 Born           0   695.032074726339     
 Born           1  2.089993171457484E-002
 Born           2  3.612932843606320E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (6.823327998960882E-002,0.278568872186400)
 Born           0   664.376413415245     
 Born           1  2.198164055511001E-002
 Born           2  3.918016866517282E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (0.221396671595160,0.278568872186400)
 Born           0   635.405199705132     
 Born           1  2.357908302936507E-002
 Born           2  4.354386116884689E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (0.363200976118705,0.278568872186400)
 Born           0   592.664320873408     
 Born           1  2.497429978843501E-002
 Born           2  4.792962984351931E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (0.483129949007942,0.278568872186400)
 Born           0   515.619836824061     
 Born           1  2.454145028664964E-002
 Born           2  4.892497780996906E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (0.572291770611943,0.278568872186400)
 Born           0   426.087524160336     
 Born           1  2.219733848749669E-002
 Born           2  4.570272051517333E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (0.624095358987777,0.278568872186400)
 Born           0   368.903738185328     
 Born           1  2.010057172599796E-002
 Born           2  4.224334297206385E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (0.658719518175545,0.278568872186400)
 Born           0   332.377824673073     
 Born           1  1.853209868600136E-002
 Born           2  3.951602937511276E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (0.735048147291282,0.278568872186400)
 Born           0   264.695664974822     
 Born           1  1.500613251802343E-002
 Born           2  3.311910987372967E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (0.809717813244391,0.278568872186400)
 Born           0   220.458543332295     
 Born           1  1.188311147288383E-002
 Born           2  2.722630339277263E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (0.826476329979218,0.258671095601657)
 Born           0   205.157872159085     
 Born           1  1.152454300100763E-002
 Born           2  2.683116695540384E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (0.826476329979218,0.218875542432172)
 Born           0   186.192472783159     
 Born           1  1.210813851438211E-002
 Born           2  2.856071123105789E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (0.826476329979218,0.179079989262686)
 Born           0   171.870535963712     
 Born           1  1.273458311597593E-002
 Born           2  3.038373613560106E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (0.826476329979218,0.139284436093200)
 Born           0   171.697493427414     
 Born           1  1.337864954198223E-002
 Born           2  3.222623500908743E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (0.826476329979218,9.948888292371437E-002)
 Born           0   171.596946383951     
 Born           1  1.399764596531860E-002
 Born           2  3.396773974409509E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (0.826476329979218,5.969332975422863E-002)
 Born           0   171.569608056536     
 Born           1  1.453097807282420E-002
 Born           2  3.544116793295225E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.826476329979218,1.989777658474287E-002)
 Born           0   171.616135627876     
 Born           1  1.490809736955734E-002
 Born           2  3.645524219270871E-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   -0.48762880    0.27856887
TBREF: GREF for energy:    5   -0.43582521    0.27856887
TBREF: GREF for energy:    6   -0.34666339    0.27856887
TBREF: GREF for energy:    7   -0.22673442    0.27856887
TBREF: GREF for energy:    8   -0.08493011    0.27856887
TBREF: GREF for energy:    9    0.06823328    0.27856887
TBREF: GREF for energy:   10    0.22139667    0.27856887
TBREF: GREF for energy:   11    0.36320098    0.27856887
TBREF: GREF for energy:   12    0.48312995    0.27856887
TBREF: GREF for energy:   13    0.57229177    0.27856887
TBREF: GREF for energy:   14    0.62409536    0.27856887
TBREF: GREF for energy:   15    0.65871952    0.27856887
TBREF: GREF for energy:   16    0.73504815    0.27856887
TBREF: GREF for energy:   17    0.80971781    0.27856887
TBREF: GREF for energy:   18    0.82647633    0.25867110
TBREF: GREF for energy:   19    0.82647633    0.21887554
TBREF: GREF for energy:   20    0.82647633    0.17907999
TBREF: GREF for energy:   21    0.82647633    0.13928444
TBREF: GREF for energy:   22    0.82647633    0.09948888
TBREF: GREF for energy:   23    0.82647633    0.05969333
TBREF: GREF for energy:   24    0.82647633    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 =  -0.487629   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.435825   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.346663   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.226734   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.084930   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =   0.068233   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.221397   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.363201   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.483130   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.572292   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.624095   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.658720   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.735048   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.809718   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.826476   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.826476   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.826476   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.826476   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.826476   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.826476   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.826476   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   816.414297406151     
 Born           1  2.050029695094097E-002
 Born           2  3.334548741760847E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   814.715015274289     
 Born           1  2.037894525538978E-002
 Born           2  3.309652971433516E-005
 energy           3 (-0.500000000000000,0.247173696368171)
 Born           0   811.105412518067     
 Born           1  2.012820349386757E-002
 Born           2  3.260083445040088E-005
 energy           4 (-0.487628799008559,0.278568872186400)
 Born           0   805.687753010506     
 Born           1  2.003004082428420E-002
 Born           2  3.246450188550513E-005
 energy           5 (-0.435825210632726,0.278568872186400)
 Born           0   789.041840137112     
 Born           1  2.002848468788444E-002
 Born           2  3.269846419359158E-005
 energy           6 (-0.346663389028724,0.278568872186400)
 Born           0   761.990863510038     
 Born           1  2.009047937453319E-002
 Born           2  3.323314996297414E-005
 energy           7 (-0.226734416139488,0.278568872186400)
 Born           0   728.936440527572     
 Born           1  2.032776861942125E-002
 Born           2  3.427315967475110E-005
 energy           8 (-8.493011161594281E-002,0.278568872186400)
 Born           0   695.032074726339     
 Born           1  2.089993171457484E-002
 Born           2  3.612932843606320E-005
 energy           9 (6.823327998960882E-002,0.278568872186400)
 Born           0   664.376413415245     
 Born           1  2.198164055511001E-002
 Born           2  3.918016866517282E-005
 energy          10 (0.221396671595160,0.278568872186400)
 Born           0   635.405199705132     
 Born           1  2.357908302936507E-002
 Born           2  4.354386116884689E-005
 energy          11 (0.363200976118705,0.278568872186400)
 Born           0   592.664320873408     
 Born           1  2.497429978843501E-002
 Born           2  4.792962984351931E-005
 energy          12 (0.483129949007942,0.278568872186400)
 Born           0   515.619836824061     
 Born           1  2.454145028664964E-002
 Born           2  4.892497780996906E-005
 energy          13 (0.572291770611943,0.278568872186400)
 Born           0   426.087524160336     
 Born           1  2.219733848749669E-002
 Born           2  4.570272051517333E-005
 energy          14 (0.624095358987777,0.278568872186400)
 Born           0   368.903738185328     
 Born           1  2.010057172599796E-002
 Born           2  4.224334297206385E-005
 energy          15 (0.658719518175545,0.278568872186400)
 Born           0   332.377824673073     
 Born           1  1.853209868600136E-002
 Born           2  3.951602937511276E-005
 energy          16 (0.735048147291282,0.278568872186400)
 Born           0   264.695664974822     
 Born           1  1.500613251802343E-002
 Born           2  3.311910987372967E-005
 energy          17 (0.809717813244391,0.278568872186400)
 Born           0   220.458543332295     
 Born           1  1.188311147288383E-002
 Born           2  2.722630339277263E-005
 energy          18 (0.826476329979218,0.258671095601657)
 Born           0   205.157872159085     
 Born           1  1.152454300100763E-002
 Born           2  2.683116695540384E-005
 energy          19 (0.826476329979218,0.218875542432172)
 Born           0   186.192472783159     
 Born           1  1.210813851438211E-002
 Born           2  2.856071123105789E-005
 energy          20 (0.826476329979218,0.179079989262686)
 Born           0   171.870535963712     
 Born           1  1.273458311597593E-002
 Born           2  3.038373613560106E-005
 energy          21 (0.826476329979218,0.139284436093200)
 Born           0   171.697493427414     
 Born           1  1.337864954198223E-002
 Born           2  3.222623500908743E-005
 energy          22 (0.826476329979218,9.948888292371437E-002)
 Born           0   171.596946383951     
 Born           1  1.399764596531860E-002
 Born           2  3.396773974409509E-005
 energy          23 (0.826476329979218,5.969332975422863E-002)
 Born           0   171.569608056536     
 Born           1  1.453097807282420E-002
 Born           2  3.544116793295225E-005
 energy          24 (0.826476329979218,1.989777658474287E-002)
 Born           0   171.616135627876     
 Born           1  1.490809736955734E-002
 Born           2  3.645524219270871E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.69056478
          p =  0.80668551
          d =  9.50370819
          ns  -0.00271296
          -------------------
          TOT 10.99824551
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.9982455080784     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :  25 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.998246
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  25 charge neutrality in unit cell =    -0.001754
 
                old E Fermi   0.8264763300 Delta E_F =  -0.36072541E-03
                new E FERMI   0.8268370554  DOS(E_F) =     4.863788
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.001754    -0.009033
 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.    18.624468223  VAV INT.   -14.559041915  VMT ZERO     0.781715845
===============================================================================

 MIXSTR  3.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  7.2541D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.1423D-03
-------------------------------------------------------------------------------

      ITERATION  25 average rms-error : v+ + v- =  7.9055D-03
-------------------------------------------------------------------------------
                    mixing factor used :     3.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1465.28046095 p =  -424.39076967

       valence  contribution :  s =     0.21672844 p =     0.38396582
                                d =     5.37405580
                                ns     -0.00125322
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1883.69773378
                                   band energy per atom :    5.9734968364

     coulomb  contribution :   0   1423.21801857  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00032454
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.21769403

     ex.-cor. contribution :   0   -130.22299378  1      0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00147041
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.22152337

     eff. pot. contribution     :  -2714.18718192
     total double counting contribution                 :  -1421.19101126
                                   sum of band energies :    5.9734968364
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.88874504
                                eV  :           -44965.65528723
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
