# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200219095322
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.139517581822906E-002)
 Born           0   998.397948368174     
 Born           1  2.558043335662199E-002
 Born           2  4.279399435704169E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   996.037457019077     
 Born           1  2.540126685561980E-002
 Born           2  4.241769413250948E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.247173696368171)
 Born           0   991.105973082310     
 Born           1  2.503198050973759E-002
 Born           2  4.165918653483730E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.489507485570815,0.278568872186400)
 Born           0   984.363257987682     
 Born           1  2.487914913194755E-002
 Born           2  4.142107015646272E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.445570773290978,0.278568872186400)
 Born           0   964.120685059352     
 Born           1  2.482965990033054E-002
 Born           2  4.163450172159963E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.369949036940592,0.278568872186400)
 Born           0   930.910916394724     
 Born           1  2.480735696257291E-002
 Born           2  4.213675166970173E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.268232438900658,0.278568872186400)
 Born           0   889.535513685883     
 Born           1  2.492187924044352E-002
 Born           2  4.313066320216284E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.147962489979514,0.278568872186400)
 Born           0   845.461257539734     
 Born           1  2.531597643237048E-002
 Born           2  4.489837756334953E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-1.805844124924216E-002,0.278568872186400)
 Born           0   802.965822879259     
 Born           1  2.611880947825882E-002
 Born           2  4.772845925168086E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (0.111845607481030,0.278568872186400)
 Born           0   761.572091049823     
 Born           1  2.728690594470115E-002
 Born           2  5.160884529583114E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (0.232115556402174,0.278568872186400)
 Born           0   711.366995878579     
 Born           1  2.825298935277375E-002
 Born           2  5.544946575688571E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (0.333832154442107,0.278568872186400)
 Born           0   639.830012883988     
 Born           1  2.791459258381728E-002
 Born           2  5.680058241108361E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (0.409453890792493,0.278568872186400)
 Born           0   560.053270566123     
 Born           1  2.611291984526390E-002
 Born           2  5.477049552429646E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (0.453390603072331,0.278568872186400)
 Born           0   505.698385242843     
 Born           1  2.434716124275797E-002
 Born           2  5.205462512917967E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (0.486136075697843,0.278568872186400)
 Born           0   464.171054725568     
 Born           1  2.275114538095275E-002
 Born           2  4.938101421053349E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (0.562464704813580,0.278568872186400)
 Born           0   375.419167520212     
 Born           1  1.855816185244409E-002
 Born           2  4.183904735054163E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (0.637134370766689,0.278568872186400)
 Born           0   311.756742185178     
 Born           1  1.453892421736231E-002
 Born           2  3.415956717414213E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (0.653892887501516,0.258671095601657)
 Born           0   291.639369229737     
 Born           1  1.408111176646314E-002
 Born           2  3.376054172727408E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (0.653892887501516,0.218875542432172)
 Born           0   269.149299663916     
 Born           1  1.491343117346567E-002
 Born           2  3.646326159726712E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (0.653892887501516,0.179079989262686)
 Born           0   240.628368974368     
 Born           1  1.586171324818504E-002
 Born           2  3.946792503979852E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (0.653892887501516,0.139284436093200)
 Born           0   211.756331037734     
 Born           1  1.689788751830451E-002
 Born           2  4.267851697517545E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (0.653892887501516,9.948888292371437E-002)
 Born           0   212.120177651312     
 Born           1  1.795025115449093E-002
 Born           2  4.587364632470219E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (0.653892887501516,5.969332975422863E-002)
 Born           0   212.636403902416     
 Born           1  1.888873781500788E-002
 Born           2  4.866771508643343E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.653892887501516,1.989777658474287E-002)
 Born           0   213.309824425774     
 Born           1  1.953631491036568E-002
 Born           2  5.054765982823634E-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   -0.48950749    0.27856887
TBREF: GREF for energy:    5   -0.44557077    0.27856887
TBREF: GREF for energy:    6   -0.36994904    0.27856887
TBREF: GREF for energy:    7   -0.26823244    0.27856887
TBREF: GREF for energy:    8   -0.14796249    0.27856887
TBREF: GREF for energy:    9   -0.01805844    0.27856887
TBREF: GREF for energy:   10    0.11184561    0.27856887
TBREF: GREF for energy:   11    0.23211556    0.27856887
TBREF: GREF for energy:   12    0.33383215    0.27856887
TBREF: GREF for energy:   13    0.40945389    0.27856887
TBREF: GREF for energy:   14    0.45339060    0.27856887
TBREF: GREF for energy:   15    0.48613608    0.27856887
TBREF: GREF for energy:   16    0.56246470    0.27856887
TBREF: GREF for energy:   17    0.63713437    0.27856887
TBREF: GREF for energy:   18    0.65389289    0.25867110
TBREF: GREF for energy:   19    0.65389289    0.21887554
TBREF: GREF for energy:   20    0.65389289    0.17907999
TBREF: GREF for energy:   21    0.65389289    0.13928444
TBREF: GREF for energy:   22    0.65389289    0.09948888
TBREF: GREF for energy:   23    0.65389289    0.05969333
TBREF: GREF for energy:   24    0.65389289    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 =  -0.489507   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.445571   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.369949   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.268232   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.147962   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.018058   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.111846   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.232116   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.333832   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.409454   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.453391   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.486136   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.562465   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.637134   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.653893   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.653893   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.653893   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.653893   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.653893   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.653893   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.653893   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   998.397948368174     
 Born           1  2.558043335662199E-002
 Born           2  4.279399435704169E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   996.037457019077     
 Born           1  2.540126685561980E-002
 Born           2  4.241769413250948E-005
 energy           3 (-0.500000000000000,0.247173696368171)
 Born           0   991.105973082310     
 Born           1  2.503198050973759E-002
 Born           2  4.165918653483730E-005
 energy           4 (-0.489507485570815,0.278568872186400)
 Born           0   984.363257987682     
 Born           1  2.487914913194755E-002
 Born           2  4.142107015646272E-005
 energy           5 (-0.445570773290978,0.278568872186400)
 Born           0   964.120685059352     
 Born           1  2.482965990033054E-002
 Born           2  4.163450172159963E-005
 energy           6 (-0.369949036940592,0.278568872186400)
 Born           0   930.910916394724     
 Born           1  2.480735696257291E-002
 Born           2  4.213675166970173E-005
 energy           7 (-0.268232438900658,0.278568872186400)
 Born           0   889.535513685883     
 Born           1  2.492187924044352E-002
 Born           2  4.313066320216284E-005
 energy           8 (-0.147962489979514,0.278568872186400)
 Born           0   845.461257539734     
 Born           1  2.531597643237048E-002
 Born           2  4.489837756334953E-005
 energy           9 (-1.805844124924216E-002,0.278568872186400)
 Born           0   802.965822879259     
 Born           1  2.611880947825882E-002
 Born           2  4.772845925168086E-005
 energy          10 (0.111845607481030,0.278568872186400)
 Born           0   761.572091049823     
 Born           1  2.728690594470115E-002
 Born           2  5.160884529583114E-005
 energy          11 (0.232115556402174,0.278568872186400)
 Born           0   711.366995878579     
 Born           1  2.825298935277375E-002
 Born           2  5.544946575688571E-005
 energy          12 (0.333832154442107,0.278568872186400)
 Born           0   639.830012883988     
 Born           1  2.791459258381728E-002
 Born           2  5.680058241108361E-005
 energy          13 (0.409453890792493,0.278568872186400)
 Born           0   560.053270566123     
 Born           1  2.611291984526390E-002
 Born           2  5.477049552429646E-005
 energy          14 (0.453390603072331,0.278568872186400)
 Born           0   505.698385242843     
 Born           1  2.434716124275797E-002
 Born           2  5.205462512917967E-005
 energy          15 (0.486136075697843,0.278568872186400)
 Born           0   464.171054725568     
 Born           1  2.275114538095275E-002
 Born           2  4.938101421053349E-005
 energy          16 (0.562464704813580,0.278568872186400)
 Born           0   375.419167520212     
 Born           1  1.855816185244409E-002
 Born           2  4.183904735054163E-005
 energy          17 (0.637134370766689,0.278568872186400)
 Born           0   311.756742185178     
 Born           1  1.453892421736231E-002
 Born           2  3.415956717414213E-005
 energy          18 (0.653892887501516,0.258671095601657)
 Born           0   291.639369229737     
 Born           1  1.408111176646314E-002
 Born           2  3.376054172727408E-005
 energy          19 (0.653892887501516,0.218875542432172)
 Born           0   269.149299663916     
 Born           1  1.491343117346567E-002
 Born           2  3.646326159726712E-005
 energy          20 (0.653892887501516,0.179079989262686)
 Born           0   240.628368974368     
 Born           1  1.586171324818504E-002
 Born           2  3.946792503979852E-005
 energy          21 (0.653892887501516,0.139284436093200)
 Born           0   211.756331037734     
 Born           1  1.689788751830451E-002
 Born           2  4.267851697517545E-005
 energy          22 (0.653892887501516,9.948888292371437E-002)
 Born           0   212.120177651312     
 Born           1  1.795025115449093E-002
 Born           2  4.587364632470219E-005
 energy          23 (0.653892887501516,5.969332975422863E-002)
 Born           0   212.636403902416     
 Born           1  1.888873781500788E-002
 Born           2  4.866771508643343E-005
 energy          24 (0.653892887501516,1.989777658474287E-002)
 Born           0   213.309824425774     
 Born           1  1.953631491036568E-002
 Born           2  5.054765982823634E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.70262183
          p =  0.73929501
          d =  9.55871263
          ns  -0.00264454
          -------------------
          TOT 10.99798493
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.9979849257225     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :  16 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.997985
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  16 charge neutrality in unit cell =    -0.002015
 
                old E Fermi   0.6538928875 Delta E_F =  -0.33967654E-03
                new E FERMI   0.6542325640  DOS(E_F) =     5.932333
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.002015    -0.007667
 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.   -22.751333396  VMT ZERO     0.741957280
===============================================================================

 MIXSTR  3.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  6.8690D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  4.1784D-03
-------------------------------------------------------------------------------

      ITERATION  16 average rms-error : v+ + v- =  8.0401D-03
-------------------------------------------------------------------------------
                    mixing factor used :     3.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.11599776 p =  -425.97529950

       valence  contribution :  s =     0.16314488 p =     0.27351396
                                d =     4.25114433
                                ns     -0.00089885
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1887.40439293
                                   band energy per atom :    4.6869043244

     coulomb  contribution :   0   1416.34725047  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00026595
     --------------------------------------------------------------------
     tot. coulomb contribution :   1416.34698452

     ex.-cor. contribution :   0   -130.08377693  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00131989
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08245704

     eff. pot. contribution     :  -2703.75772338
     total double counting contribution                 :  -1417.49319590
                                   sum of band energies :    4.6869043244
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89758884
                                eV  :           -44965.77561420
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.500000 (Ry)        Fermi energy =     0.654233 (Ry)
     E max =     0.654233 (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
 
===============================================================================
