# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120834
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   939.19870193699558     
 Born           1   2.1935786633457577E-002
 Born           2   3.4086955696659348E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   937.03990639197241     
 Born           1   2.1782114288921205E-002
 Born           2   3.3785316590085273E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   932.50729246350534     
 Born           1   2.1466111616149249E-002
 Born           2   3.3187021866485733E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48901849253728519,0.27856887218640025)
 Born           0   926.23294980171295     
 Born           1   2.1344118145166967E-002
 Born           2   3.3013554370883513E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44303415417448644,0.27856887218640025)
 Born           0   907.36308463972262     
 Born           1   2.1341183326909170E-002
 Born           2   3.3243715344966998E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.36388814320829266,0.27856887218640025)
 Born           0   876.48246209492277     
 Born           1   2.1396729705129420E-002
 Born           2   3.3759318177041761E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.25743114588927496,0.27856887218640025)
 Born           0   838.20175221993441     
 Born           1   2.1612902784969114E-002
 Born           2   3.4738048978374143E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.13155613751719036,0.27856887218640025)
 Born           0   797.80309625164057     
 Born           1   2.2127885004916002E-002
 Born           2   3.6435801141370602E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9         (4.40195815151034342E-003,0.27856887218640025)
 Born           0   759.39626797399592     
 Born           1   2.3076383343390908E-002
 Born           2   3.9132152169699033E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10              (0.14036005382021105,0.27856887218640025)
 Born           0   722.04061586373859     
 Born           1   2.4431404899683311E-002
 Born           2   4.2852463426873620E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.26623506219229559,0.27856887218640025)
 Born           0   674.15640205603700     
 Born           1   2.5613008668238516E-002
 Born           2   4.6582806800034193E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.37269205951131334,0.27856887218640025)
 Born           0   601.12462698989702     
 Born           1   2.5423598619099930E-002
 Born           2   4.7904350092371394E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.45183807047750718,0.27856887218640025)
 Born           0   518.43839576896744     
 Born           1   2.3683554754810321E-002
 Born           2   4.5972159900997905E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.49782240884030582,0.27856887218640025)
 Born           0   463.06876358981970     
 Born           1   2.1968220344631580E-002
 Born           2   4.3450928990310790E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.53105687449934780,0.27856887218640025)
 Born           0   422.91167014790500     
 Born           1   2.0485888967677678E-002
 Born           2   4.1103450333799767E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.60738550361508459,0.27856887218640025)
 Born           0   340.90957723399589     
 Born           1   1.6742013691708045E-002
 Born           2   3.4804633771551387E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.68205516956819434,0.27856887218640025)
 Born           0   284.16917826430199     
 Born           1   1.3224077724972836E-002
 Born           2   2.8572533535145297E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.69881368630302065,0.25867109560165735)
 Born           0   265.64143968757384     
 Born           1   1.2854726901069077E-002
 Born           2   2.8256372239309640E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.69881368630302065,0.21887554243217161)
 Born           0   243.97259835159014     
 Born           1   1.3631776500545064E-002
 Born           2   3.0411794730709593E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.69881368630302065,0.17907998926268587)
 Born           0   216.98700864480114     
 Born           1   1.4494535654247293E-002
 Born           2   3.2761429099063790E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.69881368630302065,0.13928443609320013)
 Born           0   202.21752585590684     
 Born           1   1.5412261888352780E-002
 Born           2   3.5219434354369627E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.69881368630302065,9.94888829237143696E-002)
 Born           0   202.45934769698323     
 Born           1   1.6320379471123615E-002
 Born           2   3.7614812214974134E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.69881368630302065,5.96933297542286273E-002)
 Born           0   202.82583303796906     
 Born           1   1.7113446455965728E-002
 Born           2   3.9675236293938960E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.69881368630302065,1.98977765847428746E-002)
 Born           0   203.32001584199168     
 Born           1   1.7657400962617465E-002
 Born           2   4.1059723202019776E-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   -0.48901849    0.27856887
TBREF: GREF for energy:    5   -0.44303415    0.27856887
TBREF: GREF for energy:    6   -0.36388814    0.27856887
TBREF: GREF for energy:    7   -0.25743115    0.27856887
TBREF: GREF for energy:    8   -0.13155614    0.27856887
TBREF: GREF for energy:    9    0.00440196    0.27856887
TBREF: GREF for energy:   10    0.14036005    0.27856887
TBREF: GREF for energy:   11    0.26623506    0.27856887
TBREF: GREF for energy:   12    0.37269206    0.27856887
TBREF: GREF for energy:   13    0.45183807    0.27856887
TBREF: GREF for energy:   14    0.49782241    0.27856887
TBREF: GREF for energy:   15    0.53105687    0.27856887
TBREF: GREF for energy:   16    0.60738550    0.27856887
TBREF: GREF for energy:   17    0.68205517    0.27856887
TBREF: GREF for energy:   18    0.69881369    0.25867110
TBREF: GREF for energy:   19    0.69881369    0.21887554
TBREF: GREF for energy:   20    0.69881369    0.17907999
TBREF: GREF for energy:   21    0.69881369    0.13928444
TBREF: GREF for energy:   22    0.69881369    0.09948888
TBREF: GREF for energy:   23    0.69881369    0.05969333
TBREF: GREF for energy:   24    0.69881369    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 =  -0.489018   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.443034   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.363888   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.257431   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.131556   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =   0.004402   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.140360   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.266235   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.372692   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.451838   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.497822   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.531057   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.607386   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.682055   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.698814   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.698814   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.698814   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.698814   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.698814   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.698814   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.698814   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   939.19870193699558     
 Born           1   2.1935786633457577E-002
 Born           2   3.4086955696659348E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   937.03990639197241     
 Born           1   2.1782114288921205E-002
 Born           2   3.3785316590085273E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   932.50729246350534     
 Born           1   2.1466111616149249E-002
 Born           2   3.3187021866485733E-005
 energy           4            (-0.48901849253728519,0.27856887218640025)
 Born           0   926.23294980171295     
 Born           1   2.1344118145166967E-002
 Born           2   3.3013554370883513E-005
 energy           5            (-0.44303415417448644,0.27856887218640025)
 Born           0   907.36308463972262     
 Born           1   2.1341183326909170E-002
 Born           2   3.3243715344966998E-005
 energy           6            (-0.36388814320829266,0.27856887218640025)
 Born           0   876.48246209492277     
 Born           1   2.1396729705129420E-002
 Born           2   3.3759318177041761E-005
 energy           7            (-0.25743114588927496,0.27856887218640025)
 Born           0   838.20175221993441     
 Born           1   2.1612902784969114E-002
 Born           2   3.4738048978374143E-005
 energy           8            (-0.13155613751719036,0.27856887218640025)
 Born           0   797.80309625164057     
 Born           1   2.2127885004916002E-002
 Born           2   3.6435801141370602E-005
 energy           9        (4.40195815151034342E-003,0.27856887218640025)
 Born           0   759.39626797399592     
 Born           1   2.3076383343390908E-002
 Born           2   3.9132152169699033E-005
 energy          10             (0.14036005382021105,0.27856887218640025)
 Born           0   722.04061586373859     
 Born           1   2.4431404899683311E-002
 Born           2   4.2852463426873620E-005
 energy          11             (0.26623506219229559,0.27856887218640025)
 Born           0   674.15640205603700     
 Born           1   2.5613008668238516E-002
 Born           2   4.6582806800034193E-005
 energy          12             (0.37269205951131334,0.27856887218640025)
 Born           0   601.12462698989702     
 Born           1   2.5423598619099930E-002
 Born           2   4.7904350092371394E-005
 energy          13             (0.45183807047750718,0.27856887218640025)
 Born           0   518.43839576896744     
 Born           1   2.3683554754810321E-002
 Born           2   4.5972159900997905E-005
 energy          14             (0.49782240884030582,0.27856887218640025)
 Born           0   463.06876358981970     
 Born           1   2.1968220344631580E-002
 Born           2   4.3450928990310790E-005
 energy          15             (0.53105687449934780,0.27856887218640025)
 Born           0   422.91167014790500     
 Born           1   2.0485888967677678E-002
 Born           2   4.1103450333799767E-005
 energy          16             (0.60738550361508459,0.27856887218640025)
 Born           0   340.90957723399589     
 Born           1   1.6742013691708045E-002
 Born           2   3.4804633771551387E-005
 energy          17             (0.68205516956819434,0.27856887218640025)
 Born           0   284.16917826430199     
 Born           1   1.3224077724972836E-002
 Born           2   2.8572533535145297E-005
 energy          18             (0.69881368630302065,0.25867109560165735)
 Born           0   265.64143968757384     
 Born           1   1.2854726901069077E-002
 Born           2   2.8256372239309640E-005
 energy          19             (0.69881368630302065,0.21887554243217161)
 Born           0   243.97259835159014     
 Born           1   1.3631776500545064E-002
 Born           2   3.0411794730709593E-005
 energy          20             (0.69881368630302065,0.17907998926268587)
 Born           0   216.98700864480114     
 Born           1   1.4494535654247293E-002
 Born           2   3.2761429099063790E-005
 energy          21             (0.69881368630302065,0.13928443609320013)
 Born           0   202.21752585590684     
 Born           1   1.5412261888352780E-002
 Born           2   3.5219434354369627E-005
 energy          22        (0.69881368630302065,9.94888829237143696E-002)
 Born           0   202.45934769698323     
 Born           1   1.6320379471123615E-002
 Born           2   3.7614812214974134E-005
 energy          23        (0.69881368630302065,5.96933297542286273E-002)
 Born           0   202.82583303796906     
 Born           1   1.7113446455965728E-002
 Born           2   3.9675236293938960E-005
 energy          24        (0.69881368630302065,1.98977765847428746E-002)
 Born           0   203.32001584199168     
 Born           1   1.7657400962617465E-002
 Born           2   4.1059723202019776E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.69841536
          p =  0.76281104
          d =  9.54073634
          ns  -0.00253118
          -------------------
          TOT 10.99943157

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

 Sum of valence charges of atoms (local summation)   10.999431566290630     

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

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

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


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

  Atom    1 charge in wigner seitz cell = 28.999432

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.000568

                old E Fermi   0.6988136863 Delta E_F =  -0.10274167E-03
                new E FERMI   0.6989164280  DOS(E_F) =     5.532650
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.000568    -0.008128
 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.    21.077940469  VAV INT.   -15.541616304  VMT ZERO     0.737340364
===============================================================================

 MIXSTR   5.0000000000000003E-002
      rms-error for atom  1 :v+ + v- =  5.7725D-05
      rms-error non spherical contribution for atom   1 :v+ + v- =  2.7477D-06
-------------------------------------------------------------------------------

      ITERATION   8 average rms-error : v+ + v- =  5.7791D-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 = -1465.79566522 p =  -425.53640529

       valence  contribution :  s =     0.17250308 p =     0.30060885
                                d =     4.52225079
                                ns     -0.00095457
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1886.33766235
                                   band energy per atom :    4.9944081567

     coulomb  contribution :   0   1423.24366210  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00027224
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.24338986

     ex.-cor. contribution :   0   -130.12071678  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00129733
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.11941945

     eff. pot. contribution     :  -2711.68485458
     total double counting contribution                 :  -1418.56088417
                                   sum of band energies :    4.9944081567
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89854652
                                eV  :           -44965.78864427
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
