# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200220210348
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.139517581822906E-002)
 Born           0   999.988857373688     
 Born           1  2.638577259338086E-002
 Born           2  4.513443781738575E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   997.563637918856     
 Born           1  2.620006990040993E-002
 Born           2  4.473465966386189E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.247173696368171)
 Born           0   992.499725520655     
 Born           1  2.581829278654829E-002
 Born           2  4.392982567519444E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.489590996684018,0.278568872186400)
 Born           0   985.758086527401     
 Born           1  2.565851964114425E-002
 Born           2  4.367359712649726E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.446003981683868,0.278568872186400)
 Born           0   965.714684282655     
 Born           1  2.559880970495285E-002
 Born           2  4.388313931905668E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.370984127315878,0.278568872186400)
 Born           0   932.830349442131     
 Born           1  2.555942996454886E-002
 Born           2  4.438323191781864E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.270077103224197,0.278568872186400)
 Born           0   891.857010608512     
 Born           1  2.565172952651458E-002
 Born           2  4.538422089648705E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.150764396476704,0.278568872186400)
 Born           0   848.199086635433     
 Born           1  2.601954905956592E-002
 Born           2  4.717658387534702E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-2.189426881389939E-002,0.278568872186400)
 Born           0   806.061425942926     
 Born           1  2.679040609349142E-002
 Born           2  5.005230841604691E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (0.106975858848906,0.278568872186400)
 Born           0   764.897806757989     
 Born           1  2.791355516715627E-002
 Born           2  5.398398448135127E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (0.226288565596398,0.278568872186400)
 Born           0   714.814404584575     
 Born           1  2.881118242185430E-002
 Born           2  5.783101028048489E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (0.327195589688079,0.278568872186400)
 Born           0   643.490860165201     
 Born           1  2.838700632480333E-002
 Born           2  5.908927260396286E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (0.402215444056069,0.278568872186400)
 Born           0   564.039897227238     
 Born           1  2.651198534096736E-002
 Born           2  5.689742438414001E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (0.445802459056219,0.278568872186400)
 Born           0   509.868862071761     
 Born           1  2.470356631076586E-002
 Born           2  5.404915081208215E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (0.478464420568528,0.278568872186400)
 Born           0   468.194138711015     
 Born           1  2.306684623948229E-002
 Born           2  5.124436032082706E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (0.554793049684265,0.278568872186400)
 Born           0   378.691251327576     
 Born           1  1.876675700489580E-002
 Born           2  4.333001650254044E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (0.629462715637375,0.278568872186400)
 Born           0   314.326788530172     
 Born           1  1.465624601062356E-002
 Born           2  3.528619003250847E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (0.646221232372201,0.258671095601657)
 Born           0   294.043799465116     
 Born           1  1.416847350855426E-002
 Born           2  3.484252942953076E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (0.646221232372201,0.218875542432172)
 Born           0   271.449042271087     
 Born           1  1.497474489955007E-002
 Born           2  3.761641812743738E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (0.646221232372201,0.179079989262686)
 Born           0   242.752259698041     
 Born           1  1.589702272249084E-002
 Born           2  4.070517885401879E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (0.646221232372201,0.139284436093200)
 Born           0   213.831123041647     
 Born           1  1.690852657998869E-002
 Born           2  4.401037718955541E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (0.646221232372201,9.948888292371437E-002)
 Born           0   214.257727529990     
 Born           1  1.793909437186775E-002
 Born           2  4.730303256394571E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (0.646221232372201,5.969332975422863E-002)
 Born           0   214.842437103978     
 Born           1  1.886015763839449E-002
 Born           2  5.018264296921684E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.646221232372201,1.989777658474287E-002)
 Born           0   215.590492841024     
 Born           1  1.949588811877636E-002
 Born           2  5.211548257805800E-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   -0.48959100    0.27856887
TBREF: GREF for energy:    5   -0.44600398    0.27856887
TBREF: GREF for energy:    6   -0.37098413    0.27856887
TBREF: GREF for energy:    7   -0.27007710    0.27856887
TBREF: GREF for energy:    8   -0.15076440    0.27856887
TBREF: GREF for energy:    9   -0.02189427    0.27856887
TBREF: GREF for energy:   10    0.10697586    0.27856887
TBREF: GREF for energy:   11    0.22628857    0.27856887
TBREF: GREF for energy:   12    0.32719559    0.27856887
TBREF: GREF for energy:   13    0.40221544    0.27856887
TBREF: GREF for energy:   14    0.44580246    0.27856887
TBREF: GREF for energy:   15    0.47846442    0.27856887
TBREF: GREF for energy:   16    0.55479305    0.27856887
TBREF: GREF for energy:   17    0.62946272    0.27856887
TBREF: GREF for energy:   18    0.64622123    0.25867110
TBREF: GREF for energy:   19    0.64622123    0.21887554
TBREF: GREF for energy:   20    0.64622123    0.17907999
TBREF: GREF for energy:   21    0.64622123    0.13928444
TBREF: GREF for energy:   22    0.64622123    0.09948888
TBREF: GREF for energy:   23    0.64622123    0.05969333
TBREF: GREF for energy:   24    0.64622123    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 =  -0.489591   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.446004   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.370984   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.270077   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.150764   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.021894   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.106976   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.226289   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.327196   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.402215   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.445802   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.478464   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.554793   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.629463   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.646221   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.646221   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.646221   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.646221   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.646221   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.646221   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.646221   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   999.988857373688     
 Born           1  2.638577259338086E-002
 Born           2  4.513443781738575E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   997.563637918856     
 Born           1  2.620006990040993E-002
 Born           2  4.473465966386189E-005
 energy           3 (-0.500000000000000,0.247173696368171)
 Born           0   992.499725520655     
 Born           1  2.581829278654829E-002
 Born           2  4.392982567519444E-005
 energy           4 (-0.489590996684018,0.278568872186400)
 Born           0   985.758086527401     
 Born           1  2.565851964114425E-002
 Born           2  4.367359712649726E-005
 energy           5 (-0.446003981683868,0.278568872186400)
 Born           0   965.714684282655     
 Born           1  2.559880970495285E-002
 Born           2  4.388313931905668E-005
 energy           6 (-0.370984127315878,0.278568872186400)
 Born           0   932.830349442131     
 Born           1  2.555942996454886E-002
 Born           2  4.438323191781864E-005
 energy           7 (-0.270077103224197,0.278568872186400)
 Born           0   891.857010608512     
 Born           1  2.565172952651458E-002
 Born           2  4.538422089648705E-005
 energy           8 (-0.150764396476704,0.278568872186400)
 Born           0   848.199086635433     
 Born           1  2.601954905956592E-002
 Born           2  4.717658387534702E-005
 energy           9 (-2.189426881389939E-002,0.278568872186400)
 Born           0   806.061425942926     
 Born           1  2.679040609349142E-002
 Born           2  5.005230841604691E-005
 energy          10 (0.106975858848906,0.278568872186400)
 Born           0   764.897806757989     
 Born           1  2.791355516715627E-002
 Born           2  5.398398448135127E-005
 energy          11 (0.226288565596398,0.278568872186400)
 Born           0   714.814404584575     
 Born           1  2.881118242185430E-002
 Born           2  5.783101028048489E-005
 energy          12 (0.327195589688079,0.278568872186400)
 Born           0   643.490860165201     
 Born           1  2.838700632480333E-002
 Born           2  5.908927260396286E-005
 energy          13 (0.402215444056069,0.278568872186400)
 Born           0   564.039897227238     
 Born           1  2.651198534096736E-002
 Born           2  5.689742438414001E-005
 energy          14 (0.445802459056219,0.278568872186400)
 Born           0   509.868862071761     
 Born           1  2.470356631076586E-002
 Born           2  5.404915081208215E-005
 energy          15 (0.478464420568528,0.278568872186400)
 Born           0   468.194138711015     
 Born           1  2.306684623948229E-002
 Born           2  5.124436032082706E-005
 energy          16 (0.554793049684265,0.278568872186400)
 Born           0   378.691251327576     
 Born           1  1.876675700489580E-002
 Born           2  4.333001650254044E-005
 energy          17 (0.629462715637375,0.278568872186400)
 Born           0   314.326788530172     
 Born           1  1.465624601062356E-002
 Born           2  3.528619003250847E-005
 energy          18 (0.646221232372201,0.258671095601657)
 Born           0   294.043799465116     
 Born           1  1.416847350855426E-002
 Born           2  3.484252942953076E-005
 energy          19 (0.646221232372201,0.218875542432172)
 Born           0   271.449042271087     
 Born           1  1.497474489955007E-002
 Born           2  3.761641812743738E-005
 energy          20 (0.646221232372201,0.179079989262686)
 Born           0   242.752259698041     
 Born           1  1.589702272249084E-002
 Born           2  4.070517885401879E-005
 energy          21 (0.646221232372201,0.139284436093200)
 Born           0   213.831123041647     
 Born           1  1.690852657998869E-002
 Born           2  4.401037718955541E-005
 energy          22 (0.646221232372201,9.948888292371437E-002)
 Born           0   214.257727529990     
 Born           1  1.793909437186775E-002
 Born           2  4.730303256394571E-005
 energy          23 (0.646221232372201,5.969332975422863E-002)
 Born           0   214.842437103978     
 Born           1  1.886015763839449E-002
 Born           2  5.018264296921684E-005
 energy          24 (0.646221232372201,1.989777658474287E-002)
 Born           0   215.590492841024     
 Born           1  1.949588811877636E-002
 Born           2  5.211548257805800E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.70291662
          p =  0.73843437
          d =  9.55802623
          ns  -0.00278958
          -------------------
          TOT 10.99658765
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.9965876517392     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :  79 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.996588
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  79 charge neutrality in unit cell =    -0.003412
 
                old E Fermi   0.6462212324 Delta E_F =  -0.56888449E-03
                new E FERMI   0.6467901169  DOS(E_F) =     5.998315
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.003412    -0.007651
 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.   -22.747113241  VMT ZERO     0.741819654
===============================================================================

 MIXSTR  3.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  1.1535D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  7.0250D-03
-------------------------------------------------------------------------------

      ITERATION  79 average rms-error : v+ + v- =  1.3506D-02
-------------------------------------------------------------------------------
                    mixing factor used :     3.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.25771461 p =  -426.11022665

       valence  contribution :  s =     0.15924655 p =     0.26807301
                                d =     4.18447172
                                ns     -0.00091231
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1887.75706231
                                   band energy per atom :    4.6108789613

     coulomb  contribution :   0   1416.39060522  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00027775
     --------------------------------------------------------------------
     tot. coulomb contribution :   1416.39032747

     ex.-cor. contribution :   0   -130.08707537  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00139263
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08568274

     eff. pot. contribution     :  -2703.44517829
     total double counting contribution                 :  -1417.14053356
                                   sum of band energies :    4.6108789613
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89759587
                                eV  :           -44965.77570991
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.500000 (Ry)        Fermi energy =     0.646790 (Ry)
     E max =     0.646790 (Ry)        Temperature  =  1000.000000 (K )
     --------------------------------------------------------------
     GF integration rectangular contour ( ImE > 0 )
     Number of energy points :  24             poles = 7
                       contour: N1 = 3, N2 =  11, N3 = 3
 
===============================================================================
