# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200219095203
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.139517581822906E-002)
 Born           0   818.513164309854     
 Born           1  2.101668362724033E-002
 Born           2  3.497429281144497E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   816.740689656260     
 Born           1  2.089092817867030E-002
 Born           2  3.471068120262029E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.247173696368171)
 Born           0   812.978393028290     
 Born           1  2.063131113035325E-002
 Born           2  3.418462102174685E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.487778648429544,0.278568872186400)
 Born           0   807.571058227717     
 Born           1  2.052821942414823E-002
 Born           2  3.403665956610298E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.436602544622786,0.278568872186400)
 Born           0   791.197015668731     
 Born           1  2.051959091807240E-002
 Born           2  3.427004886740715E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.348520718999010,0.278568872186400)
 Born           0   764.593889303618     
 Born           1  2.056948747208217E-002
 Born           2  3.480745673734926E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.230044417290138,0.278568872186400)
 Born           0   732.101497191863     
 Born           1  2.079022068815016E-002
 Born           2  3.585939616205944E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-8.995775464636802E-002,0.278568872186400)
 Born           0   698.794705010874     
 Born           1  2.134074311201433E-002
 Born           2  3.774325428427516E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (6.135040515395707E-002,0.278568872186400)
 Born           0   668.672134013616     
 Born           1  2.239128485662609E-002
 Born           2  4.083876302158610E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (0.212658564954282,0.278568872186400)
 Born           0   640.041249411481     
 Born           1  2.393586756116142E-002
 Born           2  4.524322733534314E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (0.352745227598052,0.278568872186400)
 Born           0   597.401511001089     
 Born           1  2.524293309850948E-002
 Born           2  4.960375252094301E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (0.471221529306924,0.278568872186400)
 Born           0   520.548477991404     
 Born           1  2.471313223608184E-002
 Born           2  5.046679667141726E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (0.559303354930700,0.278568872186400)
 Born           0   431.326887231601     
 Born           1  2.231330585649903E-002
 Born           2  4.707904433713620E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (0.610479458737458,0.278568872186400)
 Born           0   374.210795394826     
 Born           1  2.019489274562038E-002
 Born           2  4.350466503118230E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (0.644953768504241,0.278568872186400)
 Born           0   337.335826192881     
 Born           1  1.860183541550498E-002
 Born           2  4.067160164408644E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (0.721282397619978,0.278568872186400)
 Born           0   268.500452233832     
 Born           1  1.501016890203543E-002
 Born           2  3.400253101820709E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (0.795952063573088,0.278568872186400)
 Born           0   223.363920482553     
 Born           1  1.183667258206194E-002
 Born           2  2.786746080567816E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (0.812710580307914,0.258671095601657)
 Born           0   207.832857166580     
 Born           1  1.145764568785057E-002
 Born           2  2.743868592818152E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (0.812710580307914,0.218875542432172)
 Born           0   188.673267808377     
 Born           1  1.201816898098101E-002
 Born           2  2.920141954483482E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (0.812710580307914,0.179079989262686)
 Born           0   174.391408551049     
 Born           1  1.262193152556519E-002
 Born           2  3.106179155140849E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (0.812710580307914,0.139284436093200)
 Born           0   174.269602814746     
 Born           1  1.324450690675807E-002
 Born           2  3.294361170168125E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (0.812710580307914,9.948888292371437E-002)
 Born           0   174.223810800671     
 Born           1  1.384411016012325E-002
 Born           2  3.472234281382616E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (0.812710580307914,5.969332975422863E-002)
 Born           0   174.254885275460     
 Born           1  1.436109979814194E-002
 Born           2  3.622494967187782E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.812710580307914,1.989777658474287E-002)
 Born           0   174.363609374259     
 Born           1  1.472591416419447E-002
 Born           2  3.725352821175328E-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   -0.48777865    0.27856887
TBREF: GREF for energy:    5   -0.43660254    0.27856887
TBREF: GREF for energy:    6   -0.34852072    0.27856887
TBREF: GREF for energy:    7   -0.23004442    0.27856887
TBREF: GREF for energy:    8   -0.08995775    0.27856887
TBREF: GREF for energy:    9    0.06135041    0.27856887
TBREF: GREF for energy:   10    0.21265856    0.27856887
TBREF: GREF for energy:   11    0.35274523    0.27856887
TBREF: GREF for energy:   12    0.47122153    0.27856887
TBREF: GREF for energy:   13    0.55930335    0.27856887
TBREF: GREF for energy:   14    0.61047946    0.27856887
TBREF: GREF for energy:   15    0.64495377    0.27856887
TBREF: GREF for energy:   16    0.72128240    0.27856887
TBREF: GREF for energy:   17    0.79595206    0.27856887
TBREF: GREF for energy:   18    0.81271058    0.25867110
TBREF: GREF for energy:   19    0.81271058    0.21887554
TBREF: GREF for energy:   20    0.81271058    0.17907999
TBREF: GREF for energy:   21    0.81271058    0.13928444
TBREF: GREF for energy:   22    0.81271058    0.09948888
TBREF: GREF for energy:   23    0.81271058    0.05969333
TBREF: GREF for energy:   24    0.81271058    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 =  -0.487779   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.436603   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.348521   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.230044   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.089958   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =   0.061350   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.212659   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.352745   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.471222   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.559303   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.610479   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.644954   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.721282   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.795952   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.812711   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.812711   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.812711   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.812711   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.812711   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.812711   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.812711   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   818.513164309854     
 Born           1  2.101668362724033E-002
 Born           2  3.497429281144497E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   816.740689656260     
 Born           1  2.089092817867030E-002
 Born           2  3.471068120262029E-005
 energy           3 (-0.500000000000000,0.247173696368171)
 Born           0   812.978393028290     
 Born           1  2.063131113035325E-002
 Born           2  3.418462102174685E-005
 energy           4 (-0.487778648429544,0.278568872186400)
 Born           0   807.571058227717     
 Born           1  2.052821942414823E-002
 Born           2  3.403665956610298E-005
 energy           5 (-0.436602544622786,0.278568872186400)
 Born           0   791.197015668731     
 Born           1  2.051959091807240E-002
 Born           2  3.427004886740715E-005
 energy           6 (-0.348520718999010,0.278568872186400)
 Born           0   764.593889303618     
 Born           1  2.056948747208217E-002
 Born           2  3.480745673734926E-005
 energy           7 (-0.230044417290138,0.278568872186400)
 Born           0   732.101497191863     
 Born           1  2.079022068815016E-002
 Born           2  3.585939616205944E-005
 energy           8 (-8.995775464636802E-002,0.278568872186400)
 Born           0   698.794705010874     
 Born           1  2.134074311201433E-002
 Born           2  3.774325428427516E-005
 energy           9 (6.135040515395707E-002,0.278568872186400)
 Born           0   668.672134013616     
 Born           1  2.239128485662609E-002
 Born           2  4.083876302158610E-005
 energy          10 (0.212658564954282,0.278568872186400)
 Born           0   640.041249411481     
 Born           1  2.393586756116142E-002
 Born           2  4.524322733534314E-005
 energy          11 (0.352745227598052,0.278568872186400)
 Born           0   597.401511001089     
 Born           1  2.524293309850948E-002
 Born           2  4.960375252094301E-005
 energy          12 (0.471221529306924,0.278568872186400)
 Born           0   520.548477991404     
 Born           1  2.471313223608184E-002
 Born           2  5.046679667141726E-005
 energy          13 (0.559303354930700,0.278568872186400)
 Born           0   431.326887231601     
 Born           1  2.231330585649903E-002
 Born           2  4.707904433713620E-005
 energy          14 (0.610479458737458,0.278568872186400)
 Born           0   374.210795394826     
 Born           1  2.019489274562038E-002
 Born           2  4.350466503118230E-005
 energy          15 (0.644953768504241,0.278568872186400)
 Born           0   337.335826192881     
 Born           1  1.860183541550498E-002
 Born           2  4.067160164408644E-005
 energy          16 (0.721282397619978,0.278568872186400)
 Born           0   268.500452233832     
 Born           1  1.501016890203543E-002
 Born           2  3.400253101820709E-005
 energy          17 (0.795952063573088,0.278568872186400)
 Born           0   223.363920482553     
 Born           1  1.183667258206194E-002
 Born           2  2.786746080567816E-005
 energy          18 (0.812710580307914,0.258671095601657)
 Born           0   207.832857166580     
 Born           1  1.145764568785057E-002
 Born           2  2.743868592818152E-005
 energy          19 (0.812710580307914,0.218875542432172)
 Born           0   188.673267808377     
 Born           1  1.201816898098101E-002
 Born           2  2.920141954483482E-005
 energy          20 (0.812710580307914,0.179079989262686)
 Born           0   174.391408551049     
 Born           1  1.262193152556519E-002
 Born           2  3.106179155140849E-005
 energy          21 (0.812710580307914,0.139284436093200)
 Born           0   174.269602814746     
 Born           1  1.324450690675807E-002
 Born           2  3.294361170168125E-005
 energy          22 (0.812710580307914,9.948888292371437E-002)
 Born           0   174.223810800671     
 Born           1  1.384411016012325E-002
 Born           2  3.472234281382616E-005
 energy          23 (0.812710580307914,5.969332975422863E-002)
 Born           0   174.254885275460     
 Born           1  1.436109979814194E-002
 Born           2  3.622494967187782E-005
 energy          24 (0.812710580307914,1.989777658474287E-002)
 Born           0   174.363609374259     
 Born           1  1.472591416419447E-002
 Born           2  3.725352821175328E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.69092219
          p =  0.80496610
          d =  9.50318579
          ns  -0.00290704
          -------------------
          TOT 10.99616704
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.9961670428035     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


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

  Atom    1 charge in wigner seitz cell = 28.996167
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  80 charge neutrality in unit cell =    -0.003833
 
                old E Fermi   0.8127105803 Delta E_F =  -0.77684607E-03
                new E FERMI   0.8134874264  DOS(E_F) =     4.933998
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.003833    -0.009007
 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.   -14.553307276  VMT ZERO     0.781407936
===============================================================================

 MIXSTR  3.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  1.5643D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  6.7585D-03
-------------------------------------------------------------------------------

      ITERATION  80 average rms-error : v+ + v- =  1.7040D-02
-------------------------------------------------------------------------------
                    mixing factor used :     3.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1465.48061659 p =  -424.60236116

       valence  contribution :  s =     0.21015230 p =     0.37324857
                                d =     5.25501778
                                ns     -0.00127070
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1884.24582980
                                   band energy per atom :    5.8371479531

     coulomb  contribution :   0   1423.28368282  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00034312
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.28333970

     ex.-cor. contribution :   0   -130.22697513  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00157687
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.22539826

     eff. pot. contribution     :  -2713.70074391
     total double counting contribution                 :  -1420.64280246
                                   sum of band energies :    5.8371479531
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.88863226
                                eV  :           -44965.65375284
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
