# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200219095211
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.139517581822906E-002)
 Born           0   999.870389578777     
 Born           1  2.632804606781029E-002
 Born           2  4.496635108139143E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   997.450028186339     
 Born           1  2.614281386134324E-002
 Born           2  4.456829186639174E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.247173696368171)
 Born           0   992.396048404916     
 Born           1  2.576192481711675E-002
 Born           2  4.376681401550585E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.489584803994699,0.278568872186400)
 Born           0   985.654367657654     
 Born           1  2.560265814359604E-002
 Born           2  4.351192469673820E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.445971857516380,0.278568872186400)
 Born           0   965.596195236673     
 Born           1  2.554373773695917E-002
 Born           2  4.372188619274716E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.370907371146962,0.278568872186400)
 Born           0   932.687726605807     
 Born           1  2.550568892104203E-002
 Born           2  4.422239756390202E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.269940313848320,0.278568872186400)
 Born           0   891.684575233227     
 Born           1  2.559974784340438E-002
 Born           2  4.522329243066241E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.150556623693264,0.278568872186400)
 Born           0   847.995798530612     
 Born           1  2.596969495510898E-002
 Born           2  4.701450059939006E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-2.160982657048260E-002,0.278568872186400)
 Born           0   805.831670496921     
 Born           1  2.674319328745717E-002
 Born           2  4.988784727308676E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (0.107336970552299,0.278568872186400)
 Born           0   764.651103529465     
 Born           1  2.787004026249509E-002
 Born           2  5.381710758342727E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (0.226720660707355,0.278568872186400)
 Born           0   714.558764724826     
 Born           1  2.877312199314619E-002
 Born           2  5.766520658978574E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (0.327687718005997,0.278568872186400)
 Born           0   643.219324933105     
 Born           1  2.835550243458304E-002
 Born           2  5.893138392433598E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (0.402752204375415,0.278568872186400)
 Born           0   563.743981341735     
 Born           1  2.648584927021497E-002
 Born           2  5.675160870024631E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (0.446365150853734,0.278568872186400)
 Born           0   509.559071780233     
 Born           1  2.468044020006220E-002
 Born           2  5.391281136592058E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (0.479033305055362,0.278568872186400)
 Born           0   467.895145619236     
 Born           1  2.304659149871975E-002
 Born           2  5.111737223400433E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (0.555361934171099,0.278568872186400)
 Born           0   378.447847698811     
 Born           1  1.875401230600202E-002
 Born           2  4.322947007138022E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (0.630031600124208,0.278568872186400)
 Born           0   314.135465149863     
 Born           1  1.464978483766979E-002
 Born           2  3.521132418239688E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (0.646790116859035,0.258671095601657)
 Born           0   293.864750758096     
 Born           1  1.416427405524935E-002
 Born           2  3.477109052173199E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (0.646790116859035,0.218875542432172)
 Born           0   271.277720806403     
 Born           1  1.497280665284952E-002
 Born           2  3.754059819712978E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (0.646790116859035,0.179079989262686)
 Born           0   242.593950175767     
 Born           1  1.589737919683628E-002
 Born           2  4.062409552461712E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (0.646790116859035,0.139284436093200)
 Born           0   213.676125019231     
 Born           1  1.691110147719364E-002
 Born           2  4.392329432194719E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (0.646790116859035,9.948888292371437E-002)
 Born           0   214.097980065962     
 Born           1  1.794366772422357E-002
 Born           2  4.720970906936399E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (0.646790116859035,5.969332975422863E-002)
 Born           0   214.677503315053     
 Born           1  1.886635035078737E-002
 Born           2  5.008383237011249E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.646790116859035,1.989777658474287E-002)
 Born           0   215.419902741013     
 Born           1  1.950317093080651E-002
 Born           2  5.201332795214772E-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   -0.48958480    0.27856887
TBREF: GREF for energy:    5   -0.44597186    0.27856887
TBREF: GREF for energy:    6   -0.37090737    0.27856887
TBREF: GREF for energy:    7   -0.26994031    0.27856887
TBREF: GREF for energy:    8   -0.15055662    0.27856887
TBREF: GREF for energy:    9   -0.02160983    0.27856887
TBREF: GREF for energy:   10    0.10733697    0.27856887
TBREF: GREF for energy:   11    0.22672066    0.27856887
TBREF: GREF for energy:   12    0.32768772    0.27856887
TBREF: GREF for energy:   13    0.40275220    0.27856887
TBREF: GREF for energy:   14    0.44636515    0.27856887
TBREF: GREF for energy:   15    0.47903331    0.27856887
TBREF: GREF for energy:   16    0.55536193    0.27856887
TBREF: GREF for energy:   17    0.63003160    0.27856887
TBREF: GREF for energy:   18    0.64679012    0.25867110
TBREF: GREF for energy:   19    0.64679012    0.21887554
TBREF: GREF for energy:   20    0.64679012    0.17907999
TBREF: GREF for energy:   21    0.64679012    0.13928444
TBREF: GREF for energy:   22    0.64679012    0.09948888
TBREF: GREF for energy:   23    0.64679012    0.05969333
TBREF: GREF for energy:   24    0.64679012    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 =  -0.489585   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.445972   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.370907   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.269940   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.150557   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.021610   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.107337   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.226721   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.327688   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.402752   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.446365   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.479033   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.555362   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.630032   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.646790   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.646790   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.646790   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.646790   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.646790   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.646790   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.646790   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   999.870389578777     
 Born           1  2.632804606781029E-002
 Born           2  4.496635108139143E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   997.450028186339     
 Born           1  2.614281386134324E-002
 Born           2  4.456829186639174E-005
 energy           3 (-0.500000000000000,0.247173696368171)
 Born           0   992.396048404916     
 Born           1  2.576192481711675E-002
 Born           2  4.376681401550585E-005
 energy           4 (-0.489584803994699,0.278568872186400)
 Born           0   985.654367657654     
 Born           1  2.560265814359604E-002
 Born           2  4.351192469673820E-005
 energy           5 (-0.445971857516380,0.278568872186400)
 Born           0   965.596195236673     
 Born           1  2.554373773695917E-002
 Born           2  4.372188619274716E-005
 energy           6 (-0.370907371146962,0.278568872186400)
 Born           0   932.687726605807     
 Born           1  2.550568892104203E-002
 Born           2  4.422239756390202E-005
 energy           7 (-0.269940313848320,0.278568872186400)
 Born           0   891.684575233227     
 Born           1  2.559974784340438E-002
 Born           2  4.522329243066241E-005
 energy           8 (-0.150556623693264,0.278568872186400)
 Born           0   847.995798530612     
 Born           1  2.596969495510898E-002
 Born           2  4.701450059939006E-005
 energy           9 (-2.160982657048260E-002,0.278568872186400)
 Born           0   805.831670496921     
 Born           1  2.674319328745717E-002
 Born           2  4.988784727308676E-005
 energy          10 (0.107336970552299,0.278568872186400)
 Born           0   764.651103529465     
 Born           1  2.787004026249509E-002
 Born           2  5.381710758342727E-005
 energy          11 (0.226720660707355,0.278568872186400)
 Born           0   714.558764724826     
 Born           1  2.877312199314619E-002
 Born           2  5.766520658978574E-005
 energy          12 (0.327687718005997,0.278568872186400)
 Born           0   643.219324933105     
 Born           1  2.835550243458304E-002
 Born           2  5.893138392433598E-005
 energy          13 (0.402752204375415,0.278568872186400)
 Born           0   563.743981341735     
 Born           1  2.648584927021497E-002
 Born           2  5.675160870024631E-005
 energy          14 (0.446365150853734,0.278568872186400)
 Born           0   509.559071780233     
 Born           1  2.468044020006220E-002
 Born           2  5.391281136592058E-005
 energy          15 (0.479033305055362,0.278568872186400)
 Born           0   467.895145619236     
 Born           1  2.304659149871975E-002
 Born           2  5.111737223400433E-005
 energy          16 (0.555361934171099,0.278568872186400)
 Born           0   378.447847698811     
 Born           1  1.875401230600202E-002
 Born           2  4.322947007138022E-005
 energy          17 (0.630031600124208,0.278568872186400)
 Born           0   314.135465149863     
 Born           1  1.464978483766979E-002
 Born           2  3.521132418239688E-005
 energy          18 (0.646790116859035,0.258671095601657)
 Born           0   293.864750758096     
 Born           1  1.416427405524935E-002
 Born           2  3.477109052173199E-005
 energy          19 (0.646790116859035,0.218875542432172)
 Born           0   271.277720806403     
 Born           1  1.497280665284952E-002
 Born           2  3.754059819712978E-005
 energy          20 (0.646790116859035,0.179079989262686)
 Born           0   242.593950175767     
 Born           1  1.589737919683628E-002
 Born           2  4.062409552461712E-005
 energy          21 (0.646790116859035,0.139284436093200)
 Born           0   213.676125019231     
 Born           1  1.691110147719364E-002
 Born           2  4.392329432194719E-005
 energy          22 (0.646790116859035,9.948888292371437E-002)
 Born           0   214.097980065962     
 Born           1  1.794366772422357E-002
 Born           2  4.720970906936399E-005
 energy          23 (0.646790116859035,5.969332975422863E-002)
 Born           0   214.677503315053     
 Born           1  1.886635035078737E-002
 Born           2  5.008383237011249E-005
 energy          24 (0.646790116859035,1.989777658474287E-002)
 Born           0   215.419902741013     
 Born           1  1.950317093080651E-002
 Born           2  5.201332795214772E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.70289472
          p =  0.73849768
          d =  9.55807864
          ns  -0.00277880
          -------------------
          TOT 10.99669225
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.9966922472308     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


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

  Atom    1 charge in wigner seitz cell = 28.996692
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  80 charge neutrality in unit cell =    -0.003308
 
                old E Fermi   0.6467901169 Delta E_F =  -0.55189556E-03
                new E FERMI   0.6473420124  DOS(E_F) =     5.993440
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.003308    -0.007652
 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.   -22.747421852  VMT ZERO     0.741829718
===============================================================================

 MIXSTR  3.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  1.1189D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  6.8136D-03
-------------------------------------------------------------------------------

      ITERATION  80 average rms-error : v+ + v- =  1.3100D-02
-------------------------------------------------------------------------------
                    mixing factor used :     3.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.24696474 p =  -426.10002074

       valence  contribution :  s =     0.15953635 p =     0.26847623
                                d =     4.18941923
                                ns     -0.00091137
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1887.73046504
                                   band energy per atom :    4.6165204454

     coulomb  contribution :   0   1416.38731340  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00027688
     --------------------------------------------------------------------
     tot. coulomb contribution :   1416.38703652

     ex.-cor. contribution :   0   -130.08682041  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00138723
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08543318

     eff. pot. contribution     :  -2703.46873389
     total double counting contribution                 :  -1417.16713054
                                   sum of band energies :    4.6165204454
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89759558
                                eV  :           -44965.77570592
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
