# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110095624
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   1008.9277523580145     
 Born           1   2.2884616373501292E-002
 Born           2   3.5098430321029361E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   1006.4619189625538     
 Born           1   2.2709943803622432E-002
 Born           2   3.4760000785533272E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   1001.3205733266649     
 Born           1   2.2351910721177211E-002
 Born           2   3.4089579748113298E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48969124729632246,0.27856887218640025)
 Born           0   994.56397937548172     
 Born           1   2.2213696749021312E-002
 Born           2   3.3889454262984007E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44652402512451916,0.27856887218640025)
 Born           0   974.55964455585001     
 Born           1   2.2205614385822879E-002
 Born           2   3.4115067063743442E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.37222669779462070,0.27856887218640025)
 Born           0   941.71767264486982     
 Born           1   2.2250002407590636E-002
 Born           2   3.4617655877933911E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.27229152380653920,0.27856887218640025)
 Born           0   900.74594274569313     
 Born           1   2.2444243753440826E-002
 Born           2   3.5563716368819562E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.15412793494709379,0.27856887218640025)
 Born           0   856.98718641083474     
 Born           1   2.2915763112418778E-002
 Born           2   3.7185319715386629E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-2.64989740717092026E-002,0.27856887218640025)
 Born           0   814.55788571732398     
 Born           1   2.3779176724605441E-002
 Born           2   3.9718022977619876E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10              (0.10112998680367540,0.27856887218640025)
 Born           0   772.79834614810011     
 Born           1   2.4988919728806902E-002
 Born           2   4.3141010258513107E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.21929357566312074,0.27856887218640025)
 Born           0   721.81034627927477     
 Born           1   2.6016453331210668E-002
 Born           2   4.6528729087214198E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.31922874965120229,0.27856887218640025)
 Born           0   649.73282640710761     
 Born           1   2.5845685209121845E-002
 Born           2   4.7836034936832277E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.39352607698110081,0.27856887218640025)
 Born           0   570.22409862566417     
 Born           1   2.4317597175039032E-002
 Born           2   4.6316603265269087E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.43669329915290400,0.27856887218640025)
 Born           0   516.34898274843101     
 Born           1   2.2774296332361228E-002
 Born           2   4.4167337590029505E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.46925501005290871,0.27856887218640025)
 Born           0   474.76749458159804     
 Born           1   2.1345844445682351E-002
 Born           2   4.1995439538707216E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.54558363916864550,0.27856887218640025)
 Born           0   385.64154742047333     
 Born           1   1.7523251044822601E-002
 Born           2   3.5749890360395437E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.62025330512175525,0.27856887218640025)
 Born           0   322.06539551542409     
 Born           1   1.3818136298876621E-002
 Born           2   2.9327251699820812E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.63701182185658156,0.25867109560165735)
 Born           0   301.82890759711614     
 Born           1   1.3437586906764099E-002
 Born           2   2.9044781398145121E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.63701182185658156,0.21887554243217161)
 Born           0   278.90899692854811     
 Born           1   1.4302126363970366E-002
 Born           2   3.1425785926844985E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.63701182185658156,0.17907998926268587)
 Born           0   249.82604744307500     
 Born           1   1.5280715356837402E-002
 Born           2   3.4068651517561458E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.63701182185658156,0.13928443609320013)
 Born           0   220.49548489780295     
 Born           1   1.6342948528619717E-002
 Born           2   3.6887413265560046E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.63701182185658156,9.94888829237143696E-002)
 Born           0   221.02412802095674     
 Born           1   1.7413940966708490E-002
 Born           2   3.9685090079534588E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.63701182185658156,5.96933297542286273E-002)
 Born           0   221.71968600238705     
 Born           1   1.8360010662026891E-002
 Born           2   4.2120047308612143E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.63701182185658156,1.98977765847428746E-002)
 Born           0   222.58797870571902     
 Born           1   1.9001527424720773E-002
 Born           2   4.3740498914190809E-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   -0.48969125    0.27856887
TBREF: GREF for energy:    5   -0.44652403    0.27856887
TBREF: GREF for energy:    6   -0.37222670    0.27856887
TBREF: GREF for energy:    7   -0.27229152    0.27856887
TBREF: GREF for energy:    8   -0.15412793    0.27856887
TBREF: GREF for energy:    9   -0.02649897    0.27856887
TBREF: GREF for energy:   10    0.10112999    0.27856887
TBREF: GREF for energy:   11    0.21929358    0.27856887
TBREF: GREF for energy:   12    0.31922875    0.27856887
TBREF: GREF for energy:   13    0.39352608    0.27856887
TBREF: GREF for energy:   14    0.43669330    0.27856887
TBREF: GREF for energy:   15    0.46925501    0.27856887
TBREF: GREF for energy:   16    0.54558364    0.27856887
TBREF: GREF for energy:   17    0.62025331    0.27856887
TBREF: GREF for energy:   18    0.63701182    0.25867110
TBREF: GREF for energy:   19    0.63701182    0.21887554
TBREF: GREF for energy:   20    0.63701182    0.17907999
TBREF: GREF for energy:   21    0.63701182    0.13928444
TBREF: GREF for energy:   22    0.63701182    0.09948888
TBREF: GREF for energy:   23    0.63701182    0.05969333
TBREF: GREF for energy:   24    0.63701182    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 =  -0.489691   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.446524   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.372227   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.272292   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.154128   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.026499   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.101130   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.219294   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.319229   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.393526   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.436693   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.469255   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.545584   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.620253   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.637012   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.637012   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.637012   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.637012   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.637012   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.637012   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.637012   0.019898 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
 energy           1       (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   1008.9277523580145     
 Born           1   2.2884616373501292E-002
 Born           2   3.5098430321029361E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   1006.4619189625538     
 Born           1   2.2709943803622432E-002
 Born           2   3.4760000785533272E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   1001.3205733266649     
 Born           1   2.2351910721177211E-002
 Born           2   3.4089579748113298E-005
 energy           4            (-0.48969124729632246,0.27856887218640025)
 Born           0   994.56397937548172     
 Born           1   2.2213696749021312E-002
 Born           2   3.3889454262984007E-005
 energy           5            (-0.44652402512451916,0.27856887218640025)
 Born           0   974.55964455585001     
 Born           1   2.2205614385822879E-002
 Born           2   3.4115067063743442E-005
 energy           6            (-0.37222669779462070,0.27856887218640025)
 Born           0   941.71767264486982     
 Born           1   2.2250002407590636E-002
 Born           2   3.4617655877933911E-005
 energy           7            (-0.27229152380653920,0.27856887218640025)
 Born           0   900.74594274569313     
 Born           1   2.2444243753440826E-002
 Born           2   3.5563716368819562E-005
 energy           8            (-0.15412793494709379,0.27856887218640025)
 Born           0   856.98718641083474     
 Born           1   2.2915763112418778E-002
 Born           2   3.7185319715386629E-005
 energy           9       (-2.64989740717092026E-002,0.27856887218640025)
 Born           0   814.55788571732398     
 Born           1   2.3779176724605441E-002
 Born           2   3.9718022977619876E-005
 energy          10             (0.10112998680367540,0.27856887218640025)
 Born           0   772.79834614810011     
 Born           1   2.4988919728806902E-002
 Born           2   4.3141010258513107E-005
 energy          11             (0.21929357566312074,0.27856887218640025)
 Born           0   721.81034627927477     
 Born           1   2.6016453331210668E-002
 Born           2   4.6528729087214198E-005
 energy          12             (0.31922874965120229,0.27856887218640025)
 Born           0   649.73282640710761     
 Born           1   2.5845685209121845E-002
 Born           2   4.7836034936832277E-005
 energy          13             (0.39352607698110081,0.27856887218640025)
 Born           0   570.22409862566417     
 Born           1   2.4317597175039032E-002
 Born           2   4.6316603265269087E-005
 energy          14             (0.43669329915290400,0.27856887218640025)
 Born           0   516.34898274843101     
 Born           1   2.2774296332361228E-002
 Born           2   4.4167337590029505E-005
 energy          15             (0.46925501005290871,0.27856887218640025)
 Born           0   474.76749458159804     
 Born           1   2.1345844445682351E-002
 Born           2   4.1995439538707216E-005
 energy          16             (0.54558363916864550,0.27856887218640025)
 Born           0   385.64154742047333     
 Born           1   1.7523251044822601E-002
 Born           2   3.5749890360395437E-005
 energy          17             (0.62025330512175525,0.27856887218640025)
 Born           0   322.06539551542409     
 Born           1   1.3818136298876621E-002
 Born           2   2.9327251699820812E-005
 energy          18             (0.63701182185658156,0.25867109560165735)
 Born           0   301.82890759711614     
 Born           1   1.3437586906764099E-002
 Born           2   2.9044781398145121E-005
 energy          19             (0.63701182185658156,0.21887554243217161)
 Born           0   278.90899692854811     
 Born           1   1.4302126363970366E-002
 Born           2   3.1425785926844985E-005
 energy          20             (0.63701182185658156,0.17907998926268587)
 Born           0   249.82604744307500     
 Born           1   1.5280715356837402E-002
 Born           2   3.4068651517561458E-005
 energy          21             (0.63701182185658156,0.13928443609320013)
 Born           0   220.49548489780295     
 Born           1   1.6342948528619717E-002
 Born           2   3.6887413265560046E-005
 energy          22        (0.63701182185658156,9.94888829237143696E-002)
 Born           0   221.02412802095674     
 Born           1   1.7413940966708490E-002
 Born           2   3.9685090079534588E-005
 energy          23        (0.63701182185658156,5.96933297542286273E-002)
 Born           0   221.71968600238705     
 Born           1   1.8360010662026891E-002
 Born           2   4.2120047308612143E-005
 energy          24        (0.63701182185658156,1.98977765847428746E-002)
 Born           0   222.58797870571902     
 Born           1   1.9001527424720773E-002
 Born           2   4.3740498914190809E-005

############################################
        l-decomposed valence charges
############################################

   ATOM        Ne        
   ==========================
      1   s =  0.70274665
          p =  0.73946479
          d =  9.55994915
          ns  -0.00251433
          -------------------
          TOT 10.99964625

############################################

 Sum of valence charges of atoms (local summation)   10.999646253841467     

##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000

##############################################################################

===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :   8 OUT OF  50 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.999646

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.000354

                old E Fermi   0.6370118219 Delta E_F =  -0.59466449E-04
                new E FERMI   0.6370712883  DOS(E_F) =     5.948668
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.000354    -0.007691
 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
 ATOM=           1 LAMBDA_XC=   1.0000000000000000     
  VOL INT.    22.423340925  VAV INT.   -16.049536930  VMT ZERO     0.715751367
===============================================================================

 MIXSTR   5.0000000000000003E-002
      rms-error for atom  1 :v+ + v- =  5.7672D-05
      rms-error non spherical contribution for atom   1 :v+ + v- =  2.6193D-06
-------------------------------------------------------------------------------

      ITERATION   8 average rms-error : v+ + v- =  5.7732D-05
-------------------------------------------------------------------------------
                    mixing factor used :     5.00D-02
===============================================================================

 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           3
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           7
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          13
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          18
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.09398469 p =  -426.12172462

       valence  contribution :  s =     0.15022562 p =     0.26109021
                                d =     4.09163187
                                ns     -0.00083060
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1887.71359222
                                   band energy per atom :    4.5021170970

     coulomb  contribution :   0   1423.36382127  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00025549
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.36356578

     ex.-cor. contribution :   0   -130.07899350  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00125454
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.07773896

     eff. pot. contribution     :  -2710.46959818
     total double counting contribution                 :  -1417.18377136
                                   sum of band energies :    4.5021170970
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89736357
                                eV  :           -44965.77254930
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
