# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200220210526
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.139517581822906E-002)
 Born           0   814.602976566038     
 Born           1  1.997208767650780E-002
 Born           2  3.170078594074501E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   812.965491857598     
 Born           1  1.985511778561838E-002
 Born           2  3.146575094480572E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.247173696368171)
 Born           0   809.485020178217     
 Born           1  1.961350394829248E-002
 Born           2  3.099964373753593E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.487505970813495,0.278568872186400)
 Born           0   804.059494237494     
 Born           1  1.951975291674658E-002
 Born           2  3.087329493568715E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.435188047470310,0.278568872186400)
 Born           0   787.186594701928     
 Born           1  1.952237521215107E-002
 Born           2  3.110142936585901E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.345140977487933,0.278568872186400)
 Born           0   759.760316619535     
 Born           1  1.959085100666655E-002
 Born           2  3.162101454923779E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.224021282753175,0.278568872186400)
 Born           0   726.231466839832     
 Born           1  1.983548135917999E-002
 Born           2  3.262884322804902E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-8.080906587019429E-002,0.278568872186400)
 Born           0   691.816385292796     
 Born           1  2.041480417911910E-002
 Born           2  3.442543614081083E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (7.387501745751002E-002,0.278568872186400)
 Born           0   660.699318997512     
 Born           1  2.150523473286603E-002
 Born           2  3.738157500573677E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (0.228559100785214,0.278568872186400)
 Born           0   631.455246604551     
 Born           1  2.312306930615014E-002
 Born           2  4.162977107507922E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (0.371771317668195,0.278568872186400)
 Born           0   588.779164741666     
 Born           1  2.457178878678832E-002
 Born           2  4.595460389939016E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (0.492891012402954,0.278568872186400)
 Born           0   511.911293003122     
 Born           1  2.422452464226047E-002
 Born           2  4.704163562447208E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (0.582938082385330,0.278568872186400)
 Born           0   422.357354688858     
 Born           1  2.195077711219394E-002
 Born           2  4.400706029637698E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (0.635256005728515,0.278568872186400)
 Born           0   365.157798655555     
 Born           1  1.988992568476123E-002
 Born           2  4.069137910795220E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (0.670002993111347,0.278568872186400)
 Born           0   328.891411226998     
 Born           1  1.835314373077934E-002
 Born           2  3.808515836479401E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (0.746331622227084,0.278568872186400)
 Born           0   261.993596518315     
 Born           1  1.490315237232905E-002
 Born           2  3.198322878660396E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (0.821001288180194,0.278568872186400)
 Born           0   218.301684826915     
 Born           1  1.183899077973418E-002
 Born           2  2.635059080478199E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (0.837759804915020,0.258671095601657)
 Born           0   203.153909894618     
 Born           1  1.149765532386749E-002
 Born           2  2.598506428021804E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (0.837759804915020,0.218875542432172)
 Born           0   184.345823120677     
 Born           1  1.209420223840038E-002
 Born           2  2.766650633703425E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (0.837759804915020,0.179079989262686)
 Born           0   169.833056275037     
 Born           1  1.273352898470234E-002
 Born           2  2.943852267158541E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (0.837759804915020,0.139284436093200)
 Born           0   169.618522048834     
 Born           1  1.339012245866377E-002
 Born           2  3.122995055764892E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (0.837759804915020,9.948888292371437E-002)
 Born           0   169.473715514299     
 Born           1  1.402095049180140E-002
 Born           2  3.292488690779925E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (0.837759804915020,5.969332975422863E-002)
 Born           0   169.399250792204     
 Born           1  1.456497799755761E-002
 Born           2  3.436231805918666E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.837759804915020,1.989777658474287E-002)
 Born           0   169.395697476532     
 Born           1  1.495102206008463E-002
 Born           2  3.535728734206935E-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   -0.48750597    0.27856887
TBREF: GREF for energy:    5   -0.43518805    0.27856887
TBREF: GREF for energy:    6   -0.34514098    0.27856887
TBREF: GREF for energy:    7   -0.22402128    0.27856887
TBREF: GREF for energy:    8   -0.08080907    0.27856887
TBREF: GREF for energy:    9    0.07387502    0.27856887
TBREF: GREF for energy:   10    0.22855910    0.27856887
TBREF: GREF for energy:   11    0.37177132    0.27856887
TBREF: GREF for energy:   12    0.49289101    0.27856887
TBREF: GREF for energy:   13    0.58293808    0.27856887
TBREF: GREF for energy:   14    0.63525601    0.27856887
TBREF: GREF for energy:   15    0.67000299    0.27856887
TBREF: GREF for energy:   16    0.74633162    0.27856887
TBREF: GREF for energy:   17    0.82100129    0.27856887
TBREF: GREF for energy:   18    0.83775980    0.25867110
TBREF: GREF for energy:   19    0.83775980    0.21887554
TBREF: GREF for energy:   20    0.83775980    0.17907999
TBREF: GREF for energy:   21    0.83775980    0.13928444
TBREF: GREF for energy:   22    0.83775980    0.09948888
TBREF: GREF for energy:   23    0.83775980    0.05969333
TBREF: GREF for energy:   24    0.83775980    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 =  -0.487506   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.435188   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.345141   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.224021   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.080809   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =   0.073875   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.228559   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.371771   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.492891   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.582938   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.635256   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.670003   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.746332   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.821001   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.837760   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.837760   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.837760   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.837760   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.837760   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.837760   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.837760   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   814.602976566038     
 Born           1  1.997208767650780E-002
 Born           2  3.170078594074501E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   812.965491857598     
 Born           1  1.985511778561838E-002
 Born           2  3.146575094480572E-005
 energy           3 (-0.500000000000000,0.247173696368171)
 Born           0   809.485020178217     
 Born           1  1.961350394829248E-002
 Born           2  3.099964373753593E-005
 energy           4 (-0.487505970813495,0.278568872186400)
 Born           0   804.059494237494     
 Born           1  1.951975291674658E-002
 Born           2  3.087329493568715E-005
 energy           5 (-0.435188047470310,0.278568872186400)
 Born           0   787.186594701928     
 Born           1  1.952237521215107E-002
 Born           2  3.110142936585901E-005
 energy           6 (-0.345140977487933,0.278568872186400)
 Born           0   759.760316619535     
 Born           1  1.959085100666655E-002
 Born           2  3.162101454923779E-005
 energy           7 (-0.224021282753175,0.278568872186400)
 Born           0   726.231466839832     
 Born           1  1.983548135917999E-002
 Born           2  3.262884322804902E-005
 energy           8 (-8.080906587019429E-002,0.278568872186400)
 Born           0   691.816385292796     
 Born           1  2.041480417911910E-002
 Born           2  3.442543614081083E-005
 energy           9 (7.387501745751002E-002,0.278568872186400)
 Born           0   660.699318997512     
 Born           1  2.150523473286603E-002
 Born           2  3.738157500573677E-005
 energy          10 (0.228559100785214,0.278568872186400)
 Born           0   631.455246604551     
 Born           1  2.312306930615014E-002
 Born           2  4.162977107507922E-005
 energy          11 (0.371771317668195,0.278568872186400)
 Born           0   588.779164741666     
 Born           1  2.457178878678832E-002
 Born           2  4.595460389939016E-005
 energy          12 (0.492891012402954,0.278568872186400)
 Born           0   511.911293003122     
 Born           1  2.422452464226047E-002
 Born           2  4.704163562447208E-005
 energy          13 (0.582938082385330,0.278568872186400)
 Born           0   422.357354688858     
 Born           1  2.195077711219394E-002
 Born           2  4.400706029637698E-005
 energy          14 (0.635256005728515,0.278568872186400)
 Born           0   365.157798655555     
 Born           1  1.988992568476123E-002
 Born           2  4.069137910795220E-005
 energy          15 (0.670002993111347,0.278568872186400)
 Born           0   328.891411226998     
 Born           1  1.835314373077934E-002
 Born           2  3.808515836479401E-005
 energy          16 (0.746331622227084,0.278568872186400)
 Born           0   261.993596518315     
 Born           1  1.490315237232905E-002
 Born           2  3.198322878660396E-005
 energy          17 (0.821001288180194,0.278568872186400)
 Born           0   218.301684826915     
 Born           1  1.183899077973418E-002
 Born           2  2.635059080478199E-005
 energy          18 (0.837759804915020,0.258671095601657)
 Born           0   203.153909894618     
 Born           1  1.149765532386749E-002
 Born           2  2.598506428021804E-005
 energy          19 (0.837759804915020,0.218875542432172)
 Born           0   184.345823120677     
 Born           1  1.209420223840038E-002
 Born           2  2.766650633703425E-005
 energy          20 (0.837759804915020,0.179079989262686)
 Born           0   169.833056275037     
 Born           1  1.273352898470234E-002
 Born           2  2.943852267158541E-005
 energy          21 (0.837759804915020,0.139284436093200)
 Born           0   169.618522048834     
 Born           1  1.339012245866377E-002
 Born           2  3.122995055764892E-005
 energy          22 (0.837759804915020,9.948888292371437E-002)
 Born           0   169.473715514299     
 Born           1  1.402095049180140E-002
 Born           2  3.292488690779925E-005
 energy          23 (0.837759804915020,5.969332975422863E-002)
 Born           0   169.399250792204     
 Born           1  1.456497799755761E-002
 Born           2  3.436231805918666E-005
 energy          24 (0.837759804915020,1.989777658474287E-002)
 Born           0   169.395697476532     
 Born           1  1.495102206008463E-002
 Born           2  3.535728734206935E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.69002647
          p =  0.80779110
          d =  9.50299370
          ns  -0.00254557
          -------------------
          TOT 10.99826570
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.9982657035208     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


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

  Atom    1 charge in wigner seitz cell = 28.998266
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.001734
 
                old E Fermi   0.8377598049 Delta E_F =  -0.35827186E-03
                new E FERMI   0.8381180768  DOS(E_F) =     4.840728
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.001734    -0.009057
 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.    18.624468223  VAV INT.   -14.564249652  VMT ZERO     0.781995463
===============================================================================

 MIXSTR  5.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  1.4430D-04
      rms-error non spherical contribution for atom   1 :v+ + v- =  7.8903D-06
-------------------------------------------------------------------------------

      ITERATION   7 average rms-error : v+ + v- =  1.4451D-04
-------------------------------------------------------------------------------
                    mixing factor used :     5.00D-02
===============================================================================

 GENERALIZED ANDERSON METHOD USED 
 Iteration index (read in):   7
      AMJ , ---> J=2,  6
          -2.91D-01  6.66D+00  1.63D+00  8.56D-01  3.08D+00
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1465.12141459 p =  -424.21688793

       valence  contribution :  s =     0.22372208 p =     0.39300959
                                d =     5.47765710
                                ns     -0.00123515
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1883.24514890
                                   band energy per atom :    6.0931536249

     coulomb  contribution :   0   1423.14884988  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00030828
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.14854160

     ex.-cor. contribution :   0   -130.21926985  1      0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00137839
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.21789147

     eff. pot. contribution     :  -2714.57432503
     total double counting contribution                 :  -1421.64367490
                                   sum of band energies :    6.0931536249
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.88882380
                                eV  :           -44965.65635888
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.500000 (Ry)        Fermi energy =     0.838118 (Ry)
     E max =     0.838118 (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
 
===============================================================================
