# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120851
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   1071.5369801031745     
 Born           1   2.4592925582978199E-002
 Born           2   3.8268102523763771E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   1068.8828537298339     
 Born           1   2.4401565697625607E-002
 Born           2   3.7893559550734311E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   1063.3782338373801     
 Born           1   2.4008235632610331E-002
 Born           2   3.7143995296433087E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.49010704017609830,0.27856887218640025)
 Born           0   1056.1420287058049     
 Born           1   2.3851564663513281E-002
 Born           2   3.6910541314159503E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44868092327034087,0.27856887218640025)
 Born           0   1034.6528018315366     
 Born           1   2.3819870617773693E-002
 Born           2   3.7119496407555003E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.37738030180565596,0.27856887218640025)
 Born           0   999.29040356621817     
 Born           1   2.3822942401874134E-002
 Born           2   3.7594458712180802E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.28147590971503722,0.27856887218640025)
 Born           0   954.97149711007353     
 Born           1   2.3958555921909677E-002
 Born           2   3.8503370070294044E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.16807832701645259,0.27856887218640025)
 Born           0   907.25041115288866     
 Born           1   2.4351047742005704E-002
 Born           2   4.0073919793133247E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-4.55971482938247186E-002,0.27856887218640025)
 Born           0   860.44296922064871     
 Born           1   2.5105631392164394E-002
 Born           2   4.2524312872855270E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10         (7.68840304288031379E-002,0.27856887218640025)
 Born           0   814.33259225740483     
 Born           1   2.6167953210359016E-002
 Born           2   4.5808413317965810E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.19028161312738773,0.27856887218640025)
 Born           0   760.43268894322114     
 Born           1   2.7043597686282971E-002
 Born           2   4.9034242354539532E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.28618600521800652,0.27856887218640025)
 Born           0   688.70957205849140     
 Born           1   2.6824993374531168E-002
 Born           2   5.0322688297970354E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.35748662668269149,0.27856887218640025)
 Born           0   611.30734316094936     
 Born           1   2.5368455603152869E-002
 Born           2   4.8961053069361454E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.39891274358844880,0.27856887218640025)
 Born           0   558.46514998485270     
 Born           1   2.3891159632463726E-002
 Born           2   4.6940602684975556E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.43105866160867767,0.27856887218640025)
 Born           0   515.89841890385162     
 Born           1   2.2462593961655553E-002
 Born           2   4.4782677894881402E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.50738729072441446,0.27856887218640025)
 Born           0   421.23014731796150     
 Born           1   1.8484746033704560E-002
 Born           2   3.8257985058560135E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.58205695667752422,0.27856887218640025)
 Born           0   351.71739738093572     
 Born           1   1.4536351010437225E-002
 Born           2   3.1336140093681223E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.59881547341235053,0.25867109560165735)
 Born           0   330.09356722268740     
 Born           1   1.4121801225625449E-002
 Born           2   3.1051154781779615E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.59881547341235053,0.21887554243217161)
 Born           0   306.45279977000655     
 Born           1   1.5049054971869784E-002
 Born           2   3.3723897817531802E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.59881547341235053,0.17907998926268587)
 Born           0   275.98436573842088     
 Born           1   1.6119609022243343E-002
 Born           2   3.6741209525933644E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.59881547341235053,0.13928443609320013)
 Born           0   236.64432567000046     
 Born           1   1.7306931606391823E-002
 Born           2   4.0020915582401236E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.59881547341235053,9.94888829237143696E-002)
 Born           0   232.10616999337989     
 Born           1   1.8530199617860257E-002
 Born           2   4.3340254653362411E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.59881547341235053,5.96933297542286273E-002)
 Born           0   232.98219816349689     
 Born           1   1.9629975633171877E-002
 Born           2   4.6276242809118103E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.59881547341235053,1.98977765847428746E-002)
 Born           0   234.06690395171748     
 Born           1   2.0378020561504066E-002
 Born           2   4.8234857813879187E-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   -0.49010704    0.27856887
TBREF: GREF for energy:    5   -0.44868092    0.27856887
TBREF: GREF for energy:    6   -0.37738030    0.27856887
TBREF: GREF for energy:    7   -0.28147591    0.27856887
TBREF: GREF for energy:    8   -0.16807833    0.27856887
TBREF: GREF for energy:    9   -0.04559715    0.27856887
TBREF: GREF for energy:   10    0.07688403    0.27856887
TBREF: GREF for energy:   11    0.19028161    0.27856887
TBREF: GREF for energy:   12    0.28618601    0.27856887
TBREF: GREF for energy:   13    0.35748663    0.27856887
TBREF: GREF for energy:   14    0.39891274    0.27856887
TBREF: GREF for energy:   15    0.43105866    0.27856887
TBREF: GREF for energy:   16    0.50738729    0.27856887
TBREF: GREF for energy:   17    0.58205696    0.27856887
TBREF: GREF for energy:   18    0.59881547    0.25867110
TBREF: GREF for energy:   19    0.59881547    0.21887554
TBREF: GREF for energy:   20    0.59881547    0.17907999
TBREF: GREF for energy:   21    0.59881547    0.13928444
TBREF: GREF for energy:   22    0.59881547    0.09948888
TBREF: GREF for energy:   23    0.59881547    0.05969333
TBREF: GREF for energy:   24    0.59881547    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 =  -0.490107   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.448681   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.377380   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.281476   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.168078   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.045597   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.076884   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.190282   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.286186   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.357487   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.398913   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.431059   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.507387   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.582057   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.598815   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.598815   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.598815   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.598815   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.598815   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.598815   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.598815   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   1071.5369801031745     
 Born           1   2.4592925582978199E-002
 Born           2   3.8268102523763771E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   1068.8828537298339     
 Born           1   2.4401565697625607E-002
 Born           2   3.7893559550734311E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   1063.3782338373801     
 Born           1   2.4008235632610331E-002
 Born           2   3.7143995296433087E-005
 energy           4            (-0.49010704017609830,0.27856887218640025)
 Born           0   1056.1420287058049     
 Born           1   2.3851564663513281E-002
 Born           2   3.6910541314159503E-005
 energy           5            (-0.44868092327034087,0.27856887218640025)
 Born           0   1034.6528018315366     
 Born           1   2.3819870617773693E-002
 Born           2   3.7119496407555003E-005
 energy           6            (-0.37738030180565596,0.27856887218640025)
 Born           0   999.29040356621817     
 Born           1   2.3822942401874134E-002
 Born           2   3.7594458712180802E-005
 energy           7            (-0.28147590971503722,0.27856887218640025)
 Born           0   954.97149711007353     
 Born           1   2.3958555921909677E-002
 Born           2   3.8503370070294044E-005
 energy           8            (-0.16807832701645259,0.27856887218640025)
 Born           0   907.25041115288866     
 Born           1   2.4351047742005704E-002
 Born           2   4.0073919793133247E-005
 energy           9       (-4.55971482938247186E-002,0.27856887218640025)
 Born           0   860.44296922064871     
 Born           1   2.5105631392164394E-002
 Born           2   4.2524312872855270E-005
 energy          10        (7.68840304288031379E-002,0.27856887218640025)
 Born           0   814.33259225740483     
 Born           1   2.6167953210359016E-002
 Born           2   4.5808413317965810E-005
 energy          11             (0.19028161312738773,0.27856887218640025)
 Born           0   760.43268894322114     
 Born           1   2.7043597686282971E-002
 Born           2   4.9034242354539532E-005
 energy          12             (0.28618600521800652,0.27856887218640025)
 Born           0   688.70957205849140     
 Born           1   2.6824993374531168E-002
 Born           2   5.0322688297970354E-005
 energy          13             (0.35748662668269149,0.27856887218640025)
 Born           0   611.30734316094936     
 Born           1   2.5368455603152869E-002
 Born           2   4.8961053069361454E-005
 energy          14             (0.39891274358844880,0.27856887218640025)
 Born           0   558.46514998485270     
 Born           1   2.3891159632463726E-002
 Born           2   4.6940602684975556E-005
 energy          15             (0.43105866160867767,0.27856887218640025)
 Born           0   515.89841890385162     
 Born           1   2.2462593961655553E-002
 Born           2   4.4782677894881402E-005
 energy          16             (0.50738729072441446,0.27856887218640025)
 Born           0   421.23014731796150     
 Born           1   1.8484746033704560E-002
 Born           2   3.8257985058560135E-005
 energy          17             (0.58205695667752422,0.27856887218640025)
 Born           0   351.71739738093572     
 Born           1   1.4536351010437225E-002
 Born           2   3.1336140093681223E-005
 energy          18             (0.59881547341235053,0.25867109560165735)
 Born           0   330.09356722268740     
 Born           1   1.4121801225625449E-002
 Born           2   3.1051154781779615E-005
 energy          19             (0.59881547341235053,0.21887554243217161)
 Born           0   306.45279977000655     
 Born           1   1.5049054971869784E-002
 Born           2   3.3723897817531802E-005
 energy          20             (0.59881547341235053,0.17907998926268587)
 Born           0   275.98436573842088     
 Born           1   1.6119609022243343E-002
 Born           2   3.6741209525933644E-005
 energy          21             (0.59881547341235053,0.13928443609320013)
 Born           0   236.64432567000046     
 Born           1   1.7306931606391823E-002
 Born           2   4.0020915582401236E-005
 energy          22        (0.59881547341235053,9.94888829237143696E-002)
 Born           0   232.10616999337989     
 Born           1   1.8530199617860257E-002
 Born           2   4.3340254653362411E-005
 energy          23        (0.59881547341235053,5.96933297542286273E-002)
 Born           0   232.98219816349689     
 Born           1   1.9629975633171877E-002
 Born           2   4.6276242809118103E-005
 energy          24        (0.59881547341235053,1.98977765847428746E-002)
 Born           0   234.06690395171748     
 Born           1   2.0378020561504066E-002
 Born           2   4.8234857813879187E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70668102
          p =  0.71753403
          d =  9.57811721
          ns  -0.00244288
          -------------------
          TOT 10.99988937

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

 Sum of valence charges of atoms (local summation)   10.999889374826136     

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

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

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


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

  Atom    1 charge in wigner seitz cell = 28.999889

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.000111

                old E Fermi   0.5988154734 Delta E_F =  -0.17516860E-04
                new E FERMI   0.5988329903  DOS(E_F) =     6.315354
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.000111    -0.007294
 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.    28.989602388  VAV INT.   -20.605081644  VMT ZERO     0.710774897
===============================================================================

 MIXSTR   5.0000000000000003E-002
      rms-error for atom  1 :v+ + v- =  5.9013D-05
      rms-error non spherical contribution for atom   1 :v+ + v- =  2.8627D-06
-------------------------------------------------------------------------------

      ITERATION   8 average rms-error : v+ + v- =  5.9082D-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 = -1466.26217494 p =  -426.44995373

       valence  contribution :  s =     0.14165298 p =     0.23848679
                                d =     3.85653529
                                ns     -0.00075045
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1888.47620406
                                   band energy per atom :    4.2359246089

     coulomb  contribution :   0   1419.62647434  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4     -0.00023614
     --------------------------------------------------------------------
     tot. coulomb contribution :   1419.62623820

     ex.-cor. contribution :   0   -130.04462093  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00118822
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04343270

     eff. pot. contribution     :  -2706.00012712
     total double counting contribution                 :  -1416.41732162
                                   sum of band energies :    4.2359246089
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89352568
                                eV  :           -44965.72033173
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
