# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200220210526
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.139517581822906E-002)
 Born           0   1207.57383160660     
 Born           1  2.874339795839144E-002
 Born           2  4.628917291015307E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   1204.59924923154     
 Born           1  2.851274448779078E-002
 Born           2  4.581484281476196E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.247173696368171)
 Born           0   1198.49675165930     
 Born           1  2.804249583029341E-002
 Born           2  4.486843717876899E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.490777755314995,0.278568872186400)
 Born           0   1190.19555741225     
 Born           1  2.784247373597629E-002
 Born           2  4.454987365138234E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.452160213825389,0.278568872186400)
 Born           0   1165.09277843207     
 Born           1  2.774407566663589E-002
 Born           2  4.470118624267460E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.385693576029934,0.278568872186400)
 Born           0   1123.63301876130     
 Born           1  2.763166173043706E-002
 Born           2  4.508047081632280E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.296291234772114,0.278568872186400)
 Born           0   1071.30627298991     
 Born           1  2.760738482733990E-002
 Born           2  4.586395035038200E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.190581692537056,0.278568872186400)
 Born           0   1014.28677051422     
 Born           1  2.779468248837670E-002
 Born           2  4.727820719765821E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-7.640439680409489E-002,0.278568872186400)
 Born           0   957.502771945249     
 Born           1  2.828772931564879E-002
 Born           2  4.951776429324576E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (3.777289892886659E-002,0.278568872186400)
 Born           0   901.735218636141     
 Born           1  2.902306808310351E-002
 Born           2  5.249804650428668E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (0.143482441163924,0.278568872186400)
 Born           0   840.937236714511     
 Born           1  2.956426832802447E-002
 Born           2  5.537525661436531E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (0.232884782421744,0.278568872186400)
 Born           0   768.029107478102     
 Born           1  2.917395233985791E-002
 Born           2  5.651552525619911E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (0.299351420217199,0.278568872186400)
 Born           0   693.097440523943     
 Born           1  2.775306162572805E-002
 Born           2  5.528668747611533E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (0.337968961706805,0.278568872186400)
 Born           0   641.773942836736     
 Born           1  2.634388329699980E-002
 Born           2  5.340605181661792E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (0.369444164588137,0.278568872186400)
 Born           0   597.461458993207     
 Born           1  2.488847966070693E-002
 Born           2  5.121775905276587E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (0.445772793703874,0.278568872186400)
 Born           0   492.547876430813     
 Born           1  2.057073205414665E-002
 Born           2  4.402420004557290E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (0.520442459656984,0.278568872186400)
 Born           0   411.202637596431     
 Born           1  1.610432224306095E-002
 Born           2  3.595187113415008E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (0.537200976391810,0.258671095601657)
 Born           0   386.898492251980     
 Born           1  1.559753070669365E-002
 Born           2  3.563651040859359E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (0.537200976391810,0.218875542432172)
 Born           0   362.286866808749     
 Born           1  1.661745326630737E-002
 Born           2  3.894118813988443E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (0.537200976391810,0.179079989262686)
 Born           0   329.662572326914     
 Born           1  1.784490526050237E-002
 Born           2  4.279999004731963E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (0.537200976391810,0.139284436093200)
 Born           0   285.941404001148     
 Born           1  1.927083122287836E-002
 Born           2  4.716214342124287E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (0.537200976391810,9.948888292371437E-002)
 Born           0   250.854976231761     
 Born           1  2.081342760125747E-002
 Born           2  5.176958676565771E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (0.537200976391810,5.969332975422863E-002)
 Born           0   252.000718090451     
 Born           1  2.226246268961146E-002
 Born           2  5.600760483709140E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.537200976391810,1.989777658474287E-002)
 Born           0   253.430472304991     
 Born           1  2.326733441589439E-002
 Born           2  5.888138353994090E-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   -0.49077776    0.27856887
TBREF: GREF for energy:    5   -0.45216021    0.27856887
TBREF: GREF for energy:    6   -0.38569358    0.27856887
TBREF: GREF for energy:    7   -0.29629123    0.27856887
TBREF: GREF for energy:    8   -0.19058169    0.27856887
TBREF: GREF for energy:    9   -0.07640440    0.27856887
TBREF: GREF for energy:   10    0.03777290    0.27856887
TBREF: GREF for energy:   11    0.14348244    0.27856887
TBREF: GREF for energy:   12    0.23288478    0.27856887
TBREF: GREF for energy:   13    0.29935142    0.27856887
TBREF: GREF for energy:   14    0.33796896    0.27856887
TBREF: GREF for energy:   15    0.36944416    0.27856887
TBREF: GREF for energy:   16    0.44577279    0.27856887
TBREF: GREF for energy:   17    0.52044246    0.27856887
TBREF: GREF for energy:   18    0.53720098    0.25867110
TBREF: GREF for energy:   19    0.53720098    0.21887554
TBREF: GREF for energy:   20    0.53720098    0.17907999
TBREF: GREF for energy:   21    0.53720098    0.13928444
TBREF: GREF for energy:   22    0.53720098    0.09948888
TBREF: GREF for energy:   23    0.53720098    0.05969333
TBREF: GREF for energy:   24    0.53720098    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 =  -0.490778   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.452160   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.385694   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.296291   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.190582   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.076404   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.037773   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.143482   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.232885   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.299351   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.337969   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.369444   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.445773   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.520442   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.537201   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.537201   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.537201   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.537201   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.537201   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.537201   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.537201   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   1207.57383160660     
 Born           1  2.874339795839144E-002
 Born           2  4.628917291015307E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   1204.59924923154     
 Born           1  2.851274448779078E-002
 Born           2  4.581484281476196E-005
 energy           3 (-0.500000000000000,0.247173696368171)
 Born           0   1198.49675165930     
 Born           1  2.804249583029341E-002
 Born           2  4.486843717876899E-005
 energy           4 (-0.490777755314995,0.278568872186400)
 Born           0   1190.19555741225     
 Born           1  2.784247373597629E-002
 Born           2  4.454987365138234E-005
 energy           5 (-0.452160213825389,0.278568872186400)
 Born           0   1165.09277843207     
 Born           1  2.774407566663589E-002
 Born           2  4.470118624267460E-005
 energy           6 (-0.385693576029934,0.278568872186400)
 Born           0   1123.63301876130     
 Born           1  2.763166173043706E-002
 Born           2  4.508047081632280E-005
 energy           7 (-0.296291234772114,0.278568872186400)
 Born           0   1071.30627298991     
 Born           1  2.760738482733990E-002
 Born           2  4.586395035038200E-005
 energy           8 (-0.190581692537056,0.278568872186400)
 Born           0   1014.28677051422     
 Born           1  2.779468248837670E-002
 Born           2  4.727820719765821E-005
 energy           9 (-7.640439680409489E-002,0.278568872186400)
 Born           0   957.502771945249     
 Born           1  2.828772931564879E-002
 Born           2  4.951776429324576E-005
 energy          10 (3.777289892886659E-002,0.278568872186400)
 Born           0   901.735218636141     
 Born           1  2.902306808310351E-002
 Born           2  5.249804650428668E-005
 energy          11 (0.143482441163924,0.278568872186400)
 Born           0   840.937236714511     
 Born           1  2.956426832802447E-002
 Born           2  5.537525661436531E-005
 energy          12 (0.232884782421744,0.278568872186400)
 Born           0   768.029107478102     
 Born           1  2.917395233985791E-002
 Born           2  5.651552525619911E-005
 energy          13 (0.299351420217199,0.278568872186400)
 Born           0   693.097440523943     
 Born           1  2.775306162572805E-002
 Born           2  5.528668747611533E-005
 energy          14 (0.337968961706805,0.278568872186400)
 Born           0   641.773942836736     
 Born           1  2.634388329699980E-002
 Born           2  5.340605181661792E-005
 energy          15 (0.369444164588137,0.278568872186400)
 Born           0   597.461458993207     
 Born           1  2.488847966070693E-002
 Born           2  5.121775905276587E-005
 energy          16 (0.445772793703874,0.278568872186400)
 Born           0   492.547876430813     
 Born           1  2.057073205414665E-002
 Born           2  4.402420004557290E-005
 energy          17 (0.520442459656984,0.278568872186400)
 Born           0   411.202637596431     
 Born           1  1.610432224306095E-002
 Born           2  3.595187113415008E-005
 energy          18 (0.537200976391810,0.258671095601657)
 Born           0   386.898492251980     
 Born           1  1.559753070669365E-002
 Born           2  3.563651040859359E-005
 energy          19 (0.537200976391810,0.218875542432172)
 Born           0   362.286866808749     
 Born           1  1.661745326630737E-002
 Born           2  3.894118813988443E-005
 energy          20 (0.537200976391810,0.179079989262686)
 Born           0   329.662572326914     
 Born           1  1.784490526050237E-002
 Born           2  4.279999004731963E-005
 energy          21 (0.537200976391810,0.139284436093200)
 Born           0   285.941404001148     
 Born           1  1.927083122287836E-002
 Born           2  4.716214342124287E-005
 energy          22 (0.537200976391810,9.948888292371437E-002)
 Born           0   250.854976231761     
 Born           1  2.081342760125747E-002
 Born           2  5.176958676565771E-005
 energy          23 (0.537200976391810,5.969332975422863E-002)
 Born           0   252.000718090451     
 Born           1  2.226246268961146E-002
 Born           2  5.600760483709140E-005
 energy          24 (0.537200976391810,1.989777658474287E-002)
 Born           0   253.430472304991     
 Born           1  2.326733441589439E-002
 Born           2  5.888138353994090E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.71473856
          p =  0.67170030
          d =  9.61296715
          ns  -0.00230655
          -------------------
          TOT 10.99709946
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.9970994604273     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :   7 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.997099
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.002901
 
                old E Fermi   0.5372009764 Delta E_F =  -0.40737633E-03
                new E FERMI   0.5376083527  DOS(E_F) =     7.120049
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.002901    -0.006548
 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.   -32.365343727  VMT ZERO     0.705450970
===============================================================================

 MIXSTR  5.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  4.8701D-04
      rms-error non spherical contribution for atom   1 :v+ + v- =  2.6639D-05
-------------------------------------------------------------------------------

      ITERATION   7 average rms-error : v+ + v- =  4.8774D-04
-------------------------------------------------------------------------------
                    mixing factor used :     5.00D-02
===============================================================================

 GENERALIZED ANDERSON METHOD USED 
 Iteration index (read in):   7
      AMJ , ---> J=2,  6
           5.43D-02 -1.39D+00 -4.71D-01  1.09D+00  7.48D-02
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.51609096 p =  -426.94663424

       valence  contribution :  s =     0.13310007 p =     0.20269794
                                d =     3.49543770
                                ns     -0.00062829
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1889.63211778
                                   band energy per atom :    3.8306074207

     coulomb  contribution :   0   1411.20406319  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00020204
     --------------------------------------------------------------------
     tot. coulomb contribution :   1411.20386115

     ex.-cor. contribution :   0   -129.98396962  1      0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00106744
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -129.98290218

     eff. pot. contribution     :  -2696.46787386
     total double counting contribution                 :  -1415.24691489
                                   sum of band energies :    3.8306074207
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.87903268
                                eV  :           -44965.52314279
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.500000 (Ry)        Fermi energy =     0.537608 (Ry)
     E max =     0.537608 (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
 
===============================================================================
