# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200219095344
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.139517581822906E-002)
 Born           0   814.614223006406     
 Born           1  1.997379231636469E-002
 Born           2  3.170418668018218E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   812.976117197050     
 Born           1  1.985678980377049E-002
 Born           2  3.146907696737751E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.247173696368171)
 Born           0   809.494358658252     
 Born           1  1.961511080256285E-002
 Born           2  3.100282799312698E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.487502070783925,0.278568872186400)
 Born           0   804.067222562367     
 Born           1  1.952133444561552E-002
 Born           2  3.087644621751443E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.435167816324090,0.278568872186400)
 Born           0   787.189839734994     
 Born           1  1.952396205777927E-002
 Born           2  3.110468184719232E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.345092638016500,0.278568872186400)
 Born           0   759.757032102132     
 Born           1  1.959250326981662E-002
 Born           2  3.162455754375614E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.223935135591052,0.278568872186400)
 Born           0   726.221943341957     
 Born           1  1.983736639679103E-002
 Born           2  3.263308453309260E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-8.067821480412922E-002,0.278568872186400)
 Born           0   691.803337213506     
 Born           1  2.041726275438247E-002
 Born           2  3.443116531436065E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (7.405415338748500E-002,0.278568872186400)
 Born           0   660.684437638313     
 Born           1  2.150877325761331E-002
 Born           2  3.739004777529935E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (0.228786521579099,0.278568872186400)
 Born           0   631.421169312568     
 Born           1  2.312771465953032E-002
 Born           2  4.164166104798891E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (0.372043442366022,0.278568872186400)
 Born           0   588.644234858181     
 Born           1  2.457435192451973E-002
 Born           2  4.596464529972372E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (0.493200944791470,0.278568872186400)
 Born           0   511.566232487442     
 Born           1  2.421744904163897E-002
 Born           2  4.703486026017196E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (0.583276123099060,0.278568872186400)
 Born           0   421.870542826170     
 Born           1  2.193301625371838E-002
 Born           2  4.397934982478778E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (0.635610377558895,0.278568872186400)
 Born           0   364.655479866987     
 Born           1  1.986747460242775E-002
 Born           2  4.065360541273908E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (0.670361264971297,0.278568872186400)
 Born           0   328.418915454589     
 Born           1  1.832916159167080E-002
 Born           2  3.804350067852663E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (0.746689894087034,0.278568872186400)
 Born           0   261.653481562368     
 Born           1  1.487956703761290E-002
 Born           2  3.194028427653224E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (0.821359560040144,0.278568872186400)
 Born           0   218.105486689621     
 Born           1  1.181836173906091E-002
 Born           2  2.631181328976859E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (0.838118076774970,0.258671095601657)
 Born           0   202.986500688754     
 Born           1  1.147641484940434E-002
 Born           2  2.594467933343155E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (0.838118076774970,0.218875542432172)
 Born           0   184.185033351640     
 Born           1  1.206980058491204E-002
 Born           2  2.761957169226180E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (0.838118076774970,0.179079989262686)
 Born           0   169.777526534648     
 Born           1  1.270549946883030E-002
 Born           2  2.938391811693570E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (0.838118076774970,0.139284436093200)
 Born           0   169.562917091374     
 Born           1  1.335808427720585E-002
 Born           2  3.116671354360298E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (0.838118076774970,9.948888292371437E-002)
 Born           0   169.418022617785     
 Born           1  1.398476576780084E-002
 Born           2  3.285257764927501E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (0.838118076774970,5.969332975422863E-002)
 Born           0   169.343456029554     
 Born           1  1.452496044441707E-002
 Born           2  3.428151540758839E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.838118076774970,1.989777658474287E-002)
 Born           0   169.339785609118     
 Born           1  1.490811406919600E-002
 Born           2  3.527001908271541E-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   -0.48750207    0.27856887
TBREF: GREF for energy:    5   -0.43516782    0.27856887
TBREF: GREF for energy:    6   -0.34509264    0.27856887
TBREF: GREF for energy:    7   -0.22393514    0.27856887
TBREF: GREF for energy:    8   -0.08067821    0.27856887
TBREF: GREF for energy:    9    0.07405415    0.27856887
TBREF: GREF for energy:   10    0.22878652    0.27856887
TBREF: GREF for energy:   11    0.37204344    0.27856887
TBREF: GREF for energy:   12    0.49320094    0.27856887
TBREF: GREF for energy:   13    0.58327612    0.27856887
TBREF: GREF for energy:   14    0.63561038    0.27856887
TBREF: GREF for energy:   15    0.67036126    0.27856887
TBREF: GREF for energy:   16    0.74668989    0.27856887
TBREF: GREF for energy:   17    0.82135956    0.27856887
TBREF: GREF for energy:   18    0.83811808    0.25867110
TBREF: GREF for energy:   19    0.83811808    0.21887554
TBREF: GREF for energy:   20    0.83811808    0.17907999
TBREF: GREF for energy:   21    0.83811808    0.13928444
TBREF: GREF for energy:   22    0.83811808    0.09948888
TBREF: GREF for energy:   23    0.83811808    0.05969333
TBREF: GREF for energy:   24    0.83811808    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 =  -0.487502   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.435168   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.345093   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.223935   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.080678   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =   0.074054   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.228787   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.372043   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.493201   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.583276   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.635610   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.670361   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.746690   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.821360   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.838118   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.838118   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.838118   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.838118   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.838118   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.838118   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.838118   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   814.614223006406     
 Born           1  1.997379231636469E-002
 Born           2  3.170418668018218E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   812.976117197050     
 Born           1  1.985678980377049E-002
 Born           2  3.146907696737751E-005
 energy           3 (-0.500000000000000,0.247173696368171)
 Born           0   809.494358658252     
 Born           1  1.961511080256285E-002
 Born           2  3.100282799312698E-005
 energy           4 (-0.487502070783925,0.278568872186400)
 Born           0   804.067222562367     
 Born           1  1.952133444561552E-002
 Born           2  3.087644621751443E-005
 energy           5 (-0.435167816324090,0.278568872186400)
 Born           0   787.189839734994     
 Born           1  1.952396205777927E-002
 Born           2  3.110468184719232E-005
 energy           6 (-0.345092638016500,0.278568872186400)
 Born           0   759.757032102132     
 Born           1  1.959250326981662E-002
 Born           2  3.162455754375614E-005
 energy           7 (-0.223935135591052,0.278568872186400)
 Born           0   726.221943341957     
 Born           1  1.983736639679103E-002
 Born           2  3.263308453309260E-005
 energy           8 (-8.067821480412922E-002,0.278568872186400)
 Born           0   691.803337213506     
 Born           1  2.041726275438247E-002
 Born           2  3.443116531436065E-005
 energy           9 (7.405415338748500E-002,0.278568872186400)
 Born           0   660.684437638313     
 Born           1  2.150877325761331E-002
 Born           2  3.739004777529935E-005
 energy          10 (0.228786521579099,0.278568872186400)
 Born           0   631.421169312568     
 Born           1  2.312771465953032E-002
 Born           2  4.164166104798891E-005
 energy          11 (0.372043442366022,0.278568872186400)
 Born           0   588.644234858181     
 Born           1  2.457435192451973E-002
 Born           2  4.596464529972372E-005
 energy          12 (0.493200944791470,0.278568872186400)
 Born           0   511.566232487442     
 Born           1  2.421744904163897E-002
 Born           2  4.703486026017196E-005
 energy          13 (0.583276123099060,0.278568872186400)
 Born           0   421.870542826170     
 Born           1  2.193301625371838E-002
 Born           2  4.397934982478778E-005
 energy          14 (0.635610377558895,0.278568872186400)
 Born           0   364.655479866987     
 Born           1  1.986747460242775E-002
 Born           2  4.065360541273908E-005
 energy          15 (0.670361264971297,0.278568872186400)
 Born           0   328.418915454589     
 Born           1  1.832916159167080E-002
 Born           2  3.804350067852663E-005
 energy          16 (0.746689894087034,0.278568872186400)
 Born           0   261.653481562368     
 Born           1  1.487956703761290E-002
 Born           2  3.194028427653224E-005
 energy          17 (0.821359560040144,0.278568872186400)
 Born           0   218.105486689621     
 Born           1  1.181836173906091E-002
 Born           2  2.631181328976859E-005
 energy          18 (0.838118076774970,0.258671095601657)
 Born           0   202.986500688754     
 Born           1  1.147641484940434E-002
 Born           2  2.594467933343155E-005
 energy          19 (0.838118076774970,0.218875542432172)
 Born           0   184.185033351640     
 Born           1  1.206980058491204E-002
 Born           2  2.761957169226180E-005
 energy          20 (0.838118076774970,0.179079989262686)
 Born           0   169.777526534648     
 Born           1  1.270549946883030E-002
 Born           2  2.938391811693570E-005
 energy          21 (0.838118076774970,0.139284436093200)
 Born           0   169.562917091374     
 Born           1  1.335808427720585E-002
 Born           2  3.116671354360298E-005
 energy          22 (0.838118076774970,9.948888292371437E-002)
 Born           0   169.418022617785     
 Born           1  1.398476576780084E-002
 Born           2  3.285257764927501E-005
 energy          23 (0.838118076774970,5.969332975422863E-002)
 Born           0   169.343456029554     
 Born           1  1.452496044441707E-002
 Born           2  3.428151540758839E-005
 energy          24 (0.838118076774970,1.989777658474287E-002)
 Born           0   169.339785609118     
 Born           1  1.490811406919600E-002
 Born           2  3.527001908271541E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.69013893
          p =  0.80794843
          d =  9.50373857
          ns  -0.00254532
          -------------------
          TOT 10.99928061
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.9992806078959     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :   8 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.999281
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.000719
 
                old E Fermi   0.8381180768 Delta E_F =  -0.14938897E-03
                new E FERMI   0.8382674657  DOS(E_F) =     4.815564
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.000719    -0.009056
 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.   -14.563799960  VMT ZERO     0.781971318
===============================================================================

 MIXSTR  5.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  1.7858D-05
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.7230D-06
-------------------------------------------------------------------------------

      ITERATION   8 average rms-error : v+ + v- =  1.7941D-05
-------------------------------------------------------------------------------
                    mixing factor used :     5.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1465.12212931 p =  -424.21883701

       valence  contribution :  s =     0.22294868 p =     0.39312665
                                d =     5.47686554
                                ns     -0.00123463
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1883.24926008
                                   band energy per atom :    6.0917062332

     coulomb  contribution :   0   1423.16616022  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00030828
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.16585194

     ex.-cor. contribution :   0   -130.22007462  1      0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00137811
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.21869651

     eff. pot. contribution     :  -2714.58672926
     total double counting contribution                 :  -1421.63957383
                                   sum of band energies :    6.0917062332
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.88883392
                                eV  :           -44965.65649652
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
