# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200220210348
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.139517581822906E-002)
 Born           0   1211.42997422067     
 Born           1  3.248928074490343E-002
 Born           2  5.658638787451585E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   1208.28609087178     
 Born           1  3.222749395468814E-002
 Born           2  5.599944958911084E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.247173696368171)
 Born           0   1201.84374577207     
 Born           1  3.169748019481609E-002
 Born           2  5.483294732143214E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.490915211720758,0.278568872186400)
 Born           0   1193.52829245279     
 Born           1  3.146659461316256E-002
 Born           2  5.443055912861679E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.452873259866202,0.278568872186400)
 Born           0   1168.85743959213     
 Born           1  3.132950283296333E-002
 Born           2  5.457015757342816E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.387397299009670,0.278568872186400)
 Born           0   1128.10076093532     
 Born           1  3.115458760005217E-002
 Born           2  5.494900788104159E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.299327488487681,0.278568872186400)
 Born           0   1076.63666449418     
 Born           1  3.105429272198645E-002
 Born           2  5.577548540250814E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.195193533783298,0.278568872186400)
 Born           0   1020.50051233762     
 Born           1  3.116223204199116E-002
 Born           2  5.731298155757114E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-8.271803638981762E-002,0.278568872186400)
 Born           0   964.461963982275     
 Born           1  3.157556717065597E-002
 Born           2  5.977717614476332E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (2.975746100366251E-002,0.278568872186400)
 Born           0   909.148471320270     
 Born           1  3.221500147314455E-002
 Born           2  6.304200048047931E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (0.133891415708046,0.278568872186400)
 Born           0   848.497339851687     
 Born           1  3.260351744757006E-002
 Born           2  6.609636923664567E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (0.221961226230035,0.278568872186400)
 Born           0   775.723787760143     
 Born           1  3.197607230102410E-002
 Born           2  6.707468662989590E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (0.287437187086567,0.278568872186400)
 Born           0   701.133941764184     
 Born           1  3.028816929711625E-002
 Born           2  6.535774105248591E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (0.325479138941123,0.278568872186400)
 Born           0   650.105744231389     
 Born           1  2.868934189502175E-002
 Born           2  6.301284271173019E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (0.356816885416692,0.278568872186400)
 Born           0   605.550116514987     
 Born           1  2.704610570512507E-002
 Born           2  6.031922008784021E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (0.433145514532429,0.278568872186400)
 Born           0   499.394076621008     
 Born           1  2.221233333306221E-002
 Born           2  5.155968276924734E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (0.507815180485538,0.278568872186400)
 Born           0   416.923881008965     
 Born           1  1.727298995901209E-002
 Born           2  4.183635086965571E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (0.524573697220365,0.258671095601657)
 Born           0   392.343810940892     
 Born           1  1.664763729556557E-002
 Born           2  4.135959617379248E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (0.524573697220365,0.218875542432172)
 Born           0   367.533473944920     
 Born           1  1.761536074097433E-002
 Born           2  4.510654085065553E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (0.524573697220365,0.179079989262686)
 Born           0   334.580862695284     
 Born           1  1.879159220498161E-002
 Born           2  4.949478716977181E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (0.524573697220365,0.139284436093200)
 Born           0   290.331397188559     
 Born           1  2.017059200576922E-002
 Born           2  5.446752302887033E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (0.524573697220365,9.948888292371437E-002)
 Born           0   255.730936822023     
 Born           1  2.167408612907439E-002
 Born           2  5.972771314154670E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (0.524573697220365,5.969332975422863E-002)
 Born           0   257.083703489522     
 Born           1  2.309410963324289E-002
 Born           2  6.456447286353874E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.524573697220365,1.989777658474287E-002)
 Born           0   258.744266659678     
 Born           1  2.408011583304396E-002
 Born           2  6.782784979362329E-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   -0.49091521    0.27856887
TBREF: GREF for energy:    5   -0.45287326    0.27856887
TBREF: GREF for energy:    6   -0.38739730    0.27856887
TBREF: GREF for energy:    7   -0.29932749    0.27856887
TBREF: GREF for energy:    8   -0.19519353    0.27856887
TBREF: GREF for energy:    9   -0.08271804    0.27856887
TBREF: GREF for energy:   10    0.02975746    0.27856887
TBREF: GREF for energy:   11    0.13389142    0.27856887
TBREF: GREF for energy:   12    0.22196123    0.27856887
TBREF: GREF for energy:   13    0.28743719    0.27856887
TBREF: GREF for energy:   14    0.32547914    0.27856887
TBREF: GREF for energy:   15    0.35681689    0.27856887
TBREF: GREF for energy:   16    0.43314551    0.27856887
TBREF: GREF for energy:   17    0.50781518    0.27856887
TBREF: GREF for energy:   18    0.52457370    0.25867110
TBREF: GREF for energy:   19    0.52457370    0.21887554
TBREF: GREF for energy:   20    0.52457370    0.17907999
TBREF: GREF for energy:   21    0.52457370    0.13928444
TBREF: GREF for energy:   22    0.52457370    0.09948888
TBREF: GREF for energy:   23    0.52457370    0.05969333
TBREF: GREF for energy:   24    0.52457370    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 =  -0.490915   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.452873   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.387397   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.299327   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.195194   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.082718   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.029757   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.133891   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.221961   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.287437   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.325479   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.356817   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.433146   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.507815   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.524574   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.524574   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.524574   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.524574   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.524574   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.524574   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.524574   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   1211.42997422067     
 Born           1  3.248928074490343E-002
 Born           2  5.658638787451585E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   1208.28609087178     
 Born           1  3.222749395468814E-002
 Born           2  5.599944958911084E-005
 energy           3 (-0.500000000000000,0.247173696368171)
 Born           0   1201.84374577207     
 Born           1  3.169748019481609E-002
 Born           2  5.483294732143214E-005
 energy           4 (-0.490915211720758,0.278568872186400)
 Born           0   1193.52829245279     
 Born           1  3.146659461316256E-002
 Born           2  5.443055912861679E-005
 energy           5 (-0.452873259866202,0.278568872186400)
 Born           0   1168.85743959213     
 Born           1  3.132950283296333E-002
 Born           2  5.457015757342816E-005
 energy           6 (-0.387397299009670,0.278568872186400)
 Born           0   1128.10076093532     
 Born           1  3.115458760005217E-002
 Born           2  5.494900788104159E-005
 energy           7 (-0.299327488487681,0.278568872186400)
 Born           0   1076.63666449418     
 Born           1  3.105429272198645E-002
 Born           2  5.577548540250814E-005
 energy           8 (-0.195193533783298,0.278568872186400)
 Born           0   1020.50051233762     
 Born           1  3.116223204199116E-002
 Born           2  5.731298155757114E-005
 energy           9 (-8.271803638981762E-002,0.278568872186400)
 Born           0   964.461963982275     
 Born           1  3.157556717065597E-002
 Born           2  5.977717614476332E-005
 energy          10 (2.975746100366251E-002,0.278568872186400)
 Born           0   909.148471320270     
 Born           1  3.221500147314455E-002
 Born           2  6.304200048047931E-005
 energy          11 (0.133891415708046,0.278568872186400)
 Born           0   848.497339851687     
 Born           1  3.260351744757006E-002
 Born           2  6.609636923664567E-005
 energy          12 (0.221961226230035,0.278568872186400)
 Born           0   775.723787760143     
 Born           1  3.197607230102410E-002
 Born           2  6.707468662989590E-005
 energy          13 (0.287437187086567,0.278568872186400)
 Born           0   701.133941764184     
 Born           1  3.028816929711625E-002
 Born           2  6.535774105248591E-005
 energy          14 (0.325479138941123,0.278568872186400)
 Born           0   650.105744231389     
 Born           1  2.868934189502175E-002
 Born           2  6.301284271173019E-005
 energy          15 (0.356816885416692,0.278568872186400)
 Born           0   605.550116514987     
 Born           1  2.704610570512507E-002
 Born           2  6.031922008784021E-005
 energy          16 (0.433145514532429,0.278568872186400)
 Born           0   499.394076621008     
 Born           1  2.221233333306221E-002
 Born           2  5.155968276924734E-005
 energy          17 (0.507815180485538,0.278568872186400)
 Born           0   416.923881008965     
 Born           1  1.727298995901209E-002
 Born           2  4.183635086965571E-005
 energy          18 (0.524573697220365,0.258671095601657)
 Born           0   392.343810940892     
 Born           1  1.664763729556557E-002
 Born           2  4.135959617379248E-005
 energy          19 (0.524573697220365,0.218875542432172)
 Born           0   367.533473944920     
 Born           1  1.761536074097433E-002
 Born           2  4.510654085065553E-005
 energy          20 (0.524573697220365,0.179079989262686)
 Born           0   334.580862695284     
 Born           1  1.879159220498161E-002
 Born           2  4.949478716977181E-005
 energy          21 (0.524573697220365,0.139284436093200)
 Born           0   290.331397188559     
 Born           1  2.017059200576922E-002
 Born           2  5.446752302887033E-005
 energy          22 (0.524573697220365,9.948888292371437E-002)
 Born           0   255.730936822023     
 Born           1  2.167408612907439E-002
 Born           2  5.972771314154670E-005
 energy          23 (0.524573697220365,5.969332975422863E-002)
 Born           0   257.083703489522     
 Born           1  2.309410963324289E-002
 Born           2  6.456447286353874E-005
 energy          24 (0.524573697220365,1.989777658474287E-002)
 Born           0   258.744266659678     
 Born           1  2.408011583304396E-002
 Born           2  6.782784979362329E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.71588082
          p =  0.67063921
          d =  9.61335582
          ns  -0.00264696
          -------------------
          TOT 10.99722890
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.9972288952391     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


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

  Atom    1 charge in wigner seitz cell = 28.997229
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  79 charge neutrality in unit cell =    -0.002771
 
                old E Fermi   0.5245736972 Delta E_F =  -0.38644774E-03
                new E FERMI   0.5249601450  DOS(E_F) =     7.170710
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.002771    -0.006515
 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.   -32.354898613  VMT ZERO     0.705223303
===============================================================================

 MIXSTR  3.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  8.0122D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  7.0981D-03
-------------------------------------------------------------------------------

      ITERATION  79 average rms-error : v+ + v- =  1.0704D-02
-------------------------------------------------------------------------------
                    mixing factor used :     3.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.81492663 p =  -427.20715442

       valence  contribution :  s =     0.12451565 p =     0.19418942
                                d =     3.37648082
                                ns     -0.00066123
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1890.32755639
                                   band energy per atom :    3.6945246575

     coulomb  contribution :   0   1411.35928263  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00022633
     --------------------------------------------------------------------
     tot. coulomb contribution :   1411.35905631

     ex.-cor. contribution :   0   -129.99507454  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00122468
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -129.99384986

     eff. pot. contribution     :  -2695.91684938
     total double counting contribution                 :  -1414.55164293
                                   sum of band energies :    3.6945246575
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.87919932
                                eV  :           -44965.52541008
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.500000 (Ry)        Fermi energy =     0.524960 (Ry)
     E max =     0.524960 (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
 
===============================================================================
