# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120917
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   1071.5369309163536     
 Born           1   2.4592628907872768E-002
 Born           2   3.8267409326504513E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   1068.8828048299522     
 Born           1   2.4401271388069322E-002
 Born           2   3.7892873191131342E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   1063.3781855443617     
 Born           1   2.4007946195240076E-002
 Born           2   3.7143322724070334E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.49010684949332928,0.27856887218640025)
 Born           0   1056.1418802561152     
 Born           1   2.3851276907864385E-002
 Born           2   3.6909873770365091E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44867993411605056,0.27856887218640025)
 Born           0   1034.6522495319130     
 Born           1   2.3819582717866244E-002
 Born           2   3.7118829203529915E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.37737793836094352,0.27856887218640025)
 Born           0   999.28921883966927     
 Born           1   2.3822655887432456E-002
 Born           2   3.7593794628496119E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.28147169775225045,0.27856887218640025)
 Born           0   954.96958618929557     
 Born           1   2.3958275341295597E-002
 Born           2   3.8502717212304146E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.16807192936147136,0.27856887218640025)
 Born           0   907.24780808756418     
 Born           1   2.4350781986688351E-002
 Born           2   4.0073294899838104E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-4.55883898640374596E-002,0.27856887218640025)
 Born           0   860.43968885777417     
 Born           1   2.5105391822993518E-002
 Born           2   4.2523740743464538E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10         (7.68951496333964424E-002,0.27856887218640025)
 Born           0   814.32809089437251     
 Born           1   2.6167735315278749E-002
 Born           2   4.5807898382291292E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.19029491802417550,0.27856887218640025)
 Born           0   760.42484114274816     
 Born           1   2.7043324305267184E-002
 Born           2   4.9033662877501868E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.28620115863286860,0.27856887218640025)
 Born           0   688.69534689675936     
 Born           1   2.6824490967280568E-002
 Born           2   5.0321725356734903E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.35750315438797570,0.27856887218640025)
 Born           0   611.28711231511909     
 Born           1   2.5367642821398549E-002
 Born           2   4.8959521848975955E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.39893006976525430,0.27856887218640025)
 Born           0   558.44232874207796     
 Born           1   2.3890153193384986E-002
 Born           2   4.6938697214627934E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.43107617846825219,0.27856887218640025)
 Born           0   515.87522094032738     
 Born           1   2.2461479624265784E-002
 Born           2   4.4780544822170358E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.50740480758398898,0.27856887218640025)
 Born           0   421.21067010365090     
 Born           1   1.8483562118290758E-002
 Born           2   3.8255645572845079E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.58207447353709874,0.27856887218640025)
 Born           0   351.70433440677817     
 Born           1   1.4535290430208072E-002
 Born           2   3.1333975279038958E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.59883299027192505,0.25867109560165735)
 Born           0   330.08165449122203     
 Born           1   1.4120702247074551E-002
 Born           2   3.1048885491151193E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.59883299027192505,0.21887554243217161)
 Born           0   306.44056538954879     
 Born           1   1.5047763495628641E-002
 Born           2   3.3721205770991342E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.59883299027192505,0.17907998926268587)
 Born           0   275.97238993180616     
 Born           1   1.6118074508790253E-002
 Born           2   3.6737975325628221E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.59883299027192505,0.13928443609320013)
 Born           0   236.63386406512220     
 Born           1   1.7305098790395768E-002
 Born           2   4.0017005859261623E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.59883299027192505,9.94888829237143696E-002)
 Born           0   232.10164582856854     
 Born           1   1.8528024696925341E-002
 Born           2   4.3335559926966152E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.59883299027192505,5.96933297542286273E-002)
 Born           0   232.97762633055228     
 Born           1   1.9627460126416203E-002
 Born           2   4.6270758592085140E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.59883299027192505,1.98977765847428746E-002)
 Born           0   234.06227830458363     
 Born           1   2.0375253465636033E-002
 Born           2   4.8228787179455137E-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   -0.49010685    0.27856887
TBREF: GREF for energy:    5   -0.44867993    0.27856887
TBREF: GREF for energy:    6   -0.37737794    0.27856887
TBREF: GREF for energy:    7   -0.28147170    0.27856887
TBREF: GREF for energy:    8   -0.16807193    0.27856887
TBREF: GREF for energy:    9   -0.04558839    0.27856887
TBREF: GREF for energy:   10    0.07689515    0.27856887
TBREF: GREF for energy:   11    0.19029492    0.27856887
TBREF: GREF for energy:   12    0.28620116    0.27856887
TBREF: GREF for energy:   13    0.35750315    0.27856887
TBREF: GREF for energy:   14    0.39893007    0.27856887
TBREF: GREF for energy:   15    0.43107618    0.27856887
TBREF: GREF for energy:   16    0.50740481    0.27856887
TBREF: GREF for energy:   17    0.58207447    0.27856887
TBREF: GREF for energy:   18    0.59883299    0.25867110
TBREF: GREF for energy:   19    0.59883299    0.21887554
TBREF: GREF for energy:   20    0.59883299    0.17907999
TBREF: GREF for energy:   21    0.59883299    0.13928444
TBREF: GREF for energy:   22    0.59883299    0.09948888
TBREF: GREF for energy:   23    0.59883299    0.05969333
TBREF: GREF for energy:   24    0.59883299    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 =  -0.448680   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.377378   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.281472   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.168072   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.045588   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.076895   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.190295   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.286201   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.357503   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.398930   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.431076   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.507405   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.582074   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.598833   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.598833   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.598833   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.598833   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.598833   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.598833   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.598833   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   1071.5369309163536     
 Born           1   2.4592628907872768E-002
 Born           2   3.8267409326504513E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   1068.8828048299522     
 Born           1   2.4401271388069322E-002
 Born           2   3.7892873191131342E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   1063.3781855443617     
 Born           1   2.4007946195240076E-002
 Born           2   3.7143322724070334E-005
 energy           4            (-0.49010684949332928,0.27856887218640025)
 Born           0   1056.1418802561152     
 Born           1   2.3851276907864385E-002
 Born           2   3.6909873770365091E-005
 energy           5            (-0.44867993411605056,0.27856887218640025)
 Born           0   1034.6522495319130     
 Born           1   2.3819582717866244E-002
 Born           2   3.7118829203529915E-005
 energy           6            (-0.37737793836094352,0.27856887218640025)
 Born           0   999.28921883966927     
 Born           1   2.3822655887432456E-002
 Born           2   3.7593794628496119E-005
 energy           7            (-0.28147169775225045,0.27856887218640025)
 Born           0   954.96958618929557     
 Born           1   2.3958275341295597E-002
 Born           2   3.8502717212304146E-005
 energy           8            (-0.16807192936147136,0.27856887218640025)
 Born           0   907.24780808756418     
 Born           1   2.4350781986688351E-002
 Born           2   4.0073294899838104E-005
 energy           9       (-4.55883898640374596E-002,0.27856887218640025)
 Born           0   860.43968885777417     
 Born           1   2.5105391822993518E-002
 Born           2   4.2523740743464538E-005
 energy          10        (7.68951496333964424E-002,0.27856887218640025)
 Born           0   814.32809089437251     
 Born           1   2.6167735315278749E-002
 Born           2   4.5807898382291292E-005
 energy          11             (0.19029491802417550,0.27856887218640025)
 Born           0   760.42484114274816     
 Born           1   2.7043324305267184E-002
 Born           2   4.9033662877501868E-005
 energy          12             (0.28620115863286860,0.27856887218640025)
 Born           0   688.69534689675936     
 Born           1   2.6824490967280568E-002
 Born           2   5.0321725356734903E-005
 energy          13             (0.35750315438797570,0.27856887218640025)
 Born           0   611.28711231511909     
 Born           1   2.5367642821398549E-002
 Born           2   4.8959521848975955E-005
 energy          14             (0.39893006976525430,0.27856887218640025)
 Born           0   558.44232874207796     
 Born           1   2.3890153193384986E-002
 Born           2   4.6938697214627934E-005
 energy          15             (0.43107617846825219,0.27856887218640025)
 Born           0   515.87522094032738     
 Born           1   2.2461479624265784E-002
 Born           2   4.4780544822170358E-005
 energy          16             (0.50740480758398898,0.27856887218640025)
 Born           0   421.21067010365090     
 Born           1   1.8483562118290758E-002
 Born           2   3.8255645572845079E-005
 energy          17             (0.58207447353709874,0.27856887218640025)
 Born           0   351.70433440677817     
 Born           1   1.4535290430208072E-002
 Born           2   3.1333975279038958E-005
 energy          18             (0.59883299027192505,0.25867109560165735)
 Born           0   330.08165449122203     
 Born           1   1.4120702247074551E-002
 Born           2   3.1048885491151193E-005
 energy          19             (0.59883299027192505,0.21887554243217161)
 Born           0   306.44056538954879     
 Born           1   1.5047763495628641E-002
 Born           2   3.3721205770991342E-005
 energy          20             (0.59883299027192505,0.17907998926268587)
 Born           0   275.97238993180616     
 Born           1   1.6118074508790253E-002
 Born           2   3.6737975325628221E-005
 energy          21             (0.59883299027192505,0.13928443609320013)
 Born           0   236.63386406512220     
 Born           1   1.7305098790395768E-002
 Born           2   4.0017005859261623E-005
 energy          22        (0.59883299027192505,9.94888829237143696E-002)
 Born           0   232.10164582856854     
 Born           1   1.8528024696925341E-002
 Born           2   4.3335559926966152E-005
 energy          23        (0.59883299027192505,5.96933297542286273E-002)
 Born           0   232.97762633055228     
 Born           1   1.9627460126416203E-002
 Born           2   4.6270758592085140E-005
 energy          24        (0.59883299027192505,1.98977765847428746E-002)
 Born           0   234.06227830458363     
 Born           1   2.0375253465636033E-002
 Born           2   4.8228787179455137E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70668892
          p =  0.71754903
          d =  9.57814671
          ns  -0.00244290
          -------------------
          TOT 10.99994177

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

 Sum of valence charges of atoms (local summation)   10.999941769927933     

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

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

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


*******************************************************************************
                   ****** ITERATION :   1 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.999942

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.000058

                old E Fermi   0.5988329903 Delta E_F =  -0.92226503E-05
                new E FERMI   0.5988422129  DOS(E_F) =     6.313811
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.000058    -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.   -20.605095096  VMT ZERO     0.710775361
===============================================================================

 MIXSTR   5.0000000000000003E-002
      rms-error for atom  1 :v+ + v- =  5.8067D-05
      rms-error non spherical contribution for atom   1 :v+ + v- =  2.6704D-06
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  5.8128D-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 =     0.14162622 p =     0.23849586
                                d =     3.85655230
                                ns     -0.00075046
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1888.47620474
                                   band energy per atom :    4.2359239235

     coulomb  contribution :   0   1419.62626402  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00023614
     --------------------------------------------------------------------
     tot. coulomb contribution :   1419.62602787

     ex.-cor. contribution :   0   -130.04461241  1     -0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00118822
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04342418

     eff. pot. contribution     :  -2705.99992531
     total double counting contribution                 :  -1416.41732163
                                   sum of band energies :    4.2359239235
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89352637
                                eV  :           -44965.72034112
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
