# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200220210506
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.139517581822906E-002)
 Born           0   1210.44415438306     
 Born           1  3.158500285386469E-002
 Born           2  5.406008348009291E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   1207.34332824359     
 Born           1  3.133041745368212E-002
 Born           2  5.350102795072324E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.247173696368171)
 Born           0   1200.98734885851     
 Born           1  3.081383346688929E-002
 Born           2  5.238785958263816E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.490878293767419,0.278568872186400)
 Born           0   1192.67427171840     
 Born           1  3.059045443085500E-002
 Born           2  5.200674066385843E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.452681750417679,0.278568872186400)
 Born           0   1167.88871907431     
 Born           1  3.046471830354855E-002
 Born           2  5.215388656995291E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.386939714183993,0.278568872186400)
 Born           0   1126.94564007648     
 Born           1  3.030861633561945E-002
 Born           2  5.254154758072828E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.298512013411231,0.278568872186400)
 Born           0   1075.25340987681     
 Born           1  3.023232061573826E-002
 Born           2  5.337083915973131E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.193954888417935,0.278568872186400)
 Born           0   1018.88401324335     
 Born           1  3.036735038737432E-002
 Born           2  5.489723366635382E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-8.102232311742380E-002,0.278568872186400)
 Born           0   962.646369006581     
 Born           1  3.081055800615363E-002
 Born           2  5.733270718851561E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (3.191024218308763E-002,0.278568872186400)
 Born           0   907.198323276867     
 Born           1  3.148627927991281E-002
 Born           2  6.056185041899036E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (0.136467367176384,0.278568872186400)
 Born           0   846.460239619069     
 Born           1  3.192480067672005E-002
 Born           2  6.360979826426839E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (0.224895067949145,0.278568872186400)
 Born           0   773.561893706594     
 Born           1  3.136248143187785E-002
 Born           2  6.465481901411196E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (0.290637104182831,0.278568872186400)
 Born           0   698.796059577942     
 Born           1  2.973950421176323E-002
 Born           2  6.306620683540787E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (0.328833647532571,0.278568872186400)
 Born           0   647.648336753762     
 Born           1  2.818405395057842E-002
 Born           2  6.083366785932698E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (0.360208311961480,0.278568872186400)
 Born           0   603.138961904187     
 Born           1  2.658382662002102E-002
 Born           2  5.826119556445802E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (0.436536941077216,0.278568872186400)
 Born           0   497.336827663599     
 Born           1  2.186782324668152E-002
 Born           2  4.987509830547550E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (0.511206607030326,0.278568872186400)
 Born           0   415.251634058362     
 Born           1  1.703485366538649E-002
 Born           2  4.054342235830807E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (0.527965123765152,0.258671095601657)
 Born           0   390.757604431570     
 Born           1  1.644125589011270E-002
 Born           2  4.011272517405249E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (0.527965123765152,0.218875542432172)
 Born           0   365.983649288034     
 Born           1  1.743255882226221E-002
 Born           2  4.377123309394001E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (0.527965123765152,0.179079989262686)
 Born           0   333.107114830539     
 Born           1  1.863324602390748E-002
 Born           2  4.805027191585563E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (0.527965123765152,0.139284436093200)
 Born           0   289.003810334651     
 Born           1  2.003614808614011E-002
 Born           2  5.289313833889206E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (0.527965123765152,9.948888292371437E-002)
 Born           0   254.415202860392     
 Born           1  2.156093383754692E-002
 Born           2  5.801026989630358E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (0.527965123765152,5.969332975422863E-002)
 Born           0   255.712214112277     
 Born           1  2.299736736664479E-002
 Born           2  6.271218250390005E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.527965123765152,1.989777658474287E-002)
 Born           0   257.310520227264     
 Born           1  2.399318721221496E-002
 Born           2  6.588604628160126E-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   -0.49087829    0.27856887
TBREF: GREF for energy:    5   -0.45268175    0.27856887
TBREF: GREF for energy:    6   -0.38693971    0.27856887
TBREF: GREF for energy:    7   -0.29851201    0.27856887
TBREF: GREF for energy:    8   -0.19395489    0.27856887
TBREF: GREF for energy:    9   -0.08102232    0.27856887
TBREF: GREF for energy:   10    0.03191024    0.27856887
TBREF: GREF for energy:   11    0.13646737    0.27856887
TBREF: GREF for energy:   12    0.22489507    0.27856887
TBREF: GREF for energy:   13    0.29063710    0.27856887
TBREF: GREF for energy:   14    0.32883365    0.27856887
TBREF: GREF for energy:   15    0.36020831    0.27856887
TBREF: GREF for energy:   16    0.43653694    0.27856887
TBREF: GREF for energy:   17    0.51120661    0.27856887
TBREF: GREF for energy:   18    0.52796512    0.25867110
TBREF: GREF for energy:   19    0.52796512    0.21887554
TBREF: GREF for energy:   20    0.52796512    0.17907999
TBREF: GREF for energy:   21    0.52796512    0.13928444
TBREF: GREF for energy:   22    0.52796512    0.09948888
TBREF: GREF for energy:   23    0.52796512    0.05969333
TBREF: GREF for energy:   24    0.52796512    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 =  -0.490878   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.452682   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.386940   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.298512   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.193955   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.081022   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.031910   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.136467   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.224895   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.290637   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.328834   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.360208   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.436537   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.511207   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.527965   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.527965   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.527965   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.527965   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.527965   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.527965   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.527965   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   1210.44415438306     
 Born           1  3.158500285386469E-002
 Born           2  5.406008348009291E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   1207.34332824359     
 Born           1  3.133041745368212E-002
 Born           2  5.350102795072324E-005
 energy           3 (-0.500000000000000,0.247173696368171)
 Born           0   1200.98734885851     
 Born           1  3.081383346688929E-002
 Born           2  5.238785958263816E-005
 energy           4 (-0.490878293767419,0.278568872186400)
 Born           0   1192.67427171840     
 Born           1  3.059045443085500E-002
 Born           2  5.200674066385843E-005
 energy           5 (-0.452681750417679,0.278568872186400)
 Born           0   1167.88871907431     
 Born           1  3.046471830354855E-002
 Born           2  5.215388656995291E-005
 energy           6 (-0.386939714183993,0.278568872186400)
 Born           0   1126.94564007648     
 Born           1  3.030861633561945E-002
 Born           2  5.254154758072828E-005
 energy           7 (-0.298512013411231,0.278568872186400)
 Born           0   1075.25340987681     
 Born           1  3.023232061573826E-002
 Born           2  5.337083915973131E-005
 energy           8 (-0.193954888417935,0.278568872186400)
 Born           0   1018.88401324335     
 Born           1  3.036735038737432E-002
 Born           2  5.489723366635382E-005
 energy           9 (-8.102232311742380E-002,0.278568872186400)
 Born           0   962.646369006581     
 Born           1  3.081055800615363E-002
 Born           2  5.733270718851561E-005
 energy          10 (3.191024218308763E-002,0.278568872186400)
 Born           0   907.198323276867     
 Born           1  3.148627927991281E-002
 Born           2  6.056185041899036E-005
 energy          11 (0.136467367176384,0.278568872186400)
 Born           0   846.460239619069     
 Born           1  3.192480067672005E-002
 Born           2  6.360979826426839E-005
 energy          12 (0.224895067949145,0.278568872186400)
 Born           0   773.561893706594     
 Born           1  3.136248143187785E-002
 Born           2  6.465481901411196E-005
 energy          13 (0.290637104182831,0.278568872186400)
 Born           0   698.796059577942     
 Born           1  2.973950421176323E-002
 Born           2  6.306620683540787E-005
 energy          14 (0.328833647532571,0.278568872186400)
 Born           0   647.648336753762     
 Born           1  2.818405395057842E-002
 Born           2  6.083366785932698E-005
 energy          15 (0.360208311961480,0.278568872186400)
 Born           0   603.138961904187     
 Born           1  2.658382662002102E-002
 Born           2  5.826119556445802E-005
 energy          16 (0.436536941077216,0.278568872186400)
 Born           0   497.336827663599     
 Born           1  2.186782324668152E-002
 Born           2  4.987509830547550E-005
 energy          17 (0.511206607030326,0.278568872186400)
 Born           0   415.251634058362     
 Born           1  1.703485366538649E-002
 Born           2  4.054342235830807E-005
 energy          18 (0.527965123765152,0.258671095601657)
 Born           0   390.757604431570     
 Born           1  1.644125589011270E-002
 Born           2  4.011272517405249E-005
 energy          19 (0.527965123765152,0.218875542432172)
 Born           0   365.983649288034     
 Born           1  1.743255882226221E-002
 Born           2  4.377123309394001E-005
 energy          20 (0.527965123765152,0.179079989262686)
 Born           0   333.107114830539     
 Born           1  1.863324602390748E-002
 Born           2  4.805027191585563E-005
 energy          21 (0.527965123765152,0.139284436093200)
 Born           0   289.003810334651     
 Born           1  2.003614808614011E-002
 Born           2  5.289313833889206E-005
 energy          22 (0.527965123765152,9.948888292371437E-002)
 Born           0   254.415202860392     
 Born           1  2.156093383754692E-002
 Born           2  5.801026989630358E-005
 energy          23 (0.527965123765152,5.969332975422863E-002)
 Born           0   255.712214112277     
 Born           1  2.299736736664479E-002
 Born           2  6.271218250390005E-005
 energy          24 (0.527965123765152,1.989777658474287E-002)
 Born           0   257.310520227264     
 Born           1  2.399318721221496E-002
 Born           2  6.588604628160126E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.71565055
          p =  0.67094412
          d =  9.61391698
          ns  -0.00255649
          -------------------
          TOT 10.99795516
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.9979551626720     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :   9 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.997955
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.002045
 
                old E Fermi   0.5279651238 Delta E_F =  -0.28671242E-03
                new E FERMI   0.5282518362  DOS(E_F) =     7.132015
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.002045    -0.006523
 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.   -32.355571037  VMT ZERO     0.705237959
===============================================================================

 MIXSTR  3.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  5.9247D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  5.2336D-03
-------------------------------------------------------------------------------

      ITERATION   9 average rms-error : v+ + v- =  7.9052D-03
-------------------------------------------------------------------------------
                    mixing factor used :     3.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.73055642 p =  -427.13516842

       valence  contribution :  s =     0.12638850 p =     0.19641734
                                d =     3.40624434
                                ns     -0.00065247
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1890.13732713
                                   band energy per atom :    3.7283977142

     coulomb  contribution :   0   1411.33960056  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00021999
     --------------------------------------------------------------------
     tot. coulomb contribution :   1411.33938057

     ex.-cor. contribution :   0   -129.99282083  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00118295
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -129.99163789

     eff. pot. contribution     :  -2696.08957698
     total double counting contribution                 :  -1414.74183430
                                   sum of band energies :    3.7283977142
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.87916143
                                eV  :           -44965.52489453
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
