# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120816
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   1073.9054560761972     
 Born           1   2.6453287299508414E-002
 Born           2   4.3434285738321592E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   1071.1509540390903     
 Born           1   2.6246926316473792E-002
 Born           2   4.3007768101037055E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   1065.4428449642667     
 Born           1   2.5823935444987633E-002
 Born           2   4.2153136916334892E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.49021522864691036,0.27856887218640025)
 Born           0   1058.2031325876344     
 Born           1   2.5652238955896446E-002
 Born           2   4.1881458421049853E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44924214382856609,0.27856887218640025)
 Born           0   1036.9960649529380     
 Born           1   2.5603106567201571E-002
 Born           2   4.2094756793391837E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.37872125920113980,0.27856887218640025)
 Born           0   1002.0938609866558     
 Born           1   2.5578337791804837E-002
 Born           2   4.2588798877630517E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.28386566845098338,0.27856887218640025)
 Born           0   958.34138132605665     
 Born           1   2.5680805516168723E-002
 Born           2   4.3549548157478372E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.17170819096704909,0.27856887218640025)
 Born           0   911.20289545105845     
 Born           1   2.6039733017562166E-002
 Born           2   4.5226357326028918E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-5.05664548040936634E-002,0.27856887218640025)
 Born           0   864.89120050815757     
 Born           1   2.6760939490613082E-002
 Born           2   4.7851627432176892E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10         (7.05752813588617633E-002,0.27856887218640025)
 Born           0   819.09842655487500     
 Born           1   2.7779264297772978E-002
 Born           2   5.1356318278226068E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.18273275884279597,0.27856887218640025)
 Born           0   765.37425055242079     
 Born           1   2.8574759698162016E-002
 Born           2   5.4742344109006330E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.27758834959295248,0.27856887218640025)
 Born           0   693.94748819704034     
 Born           1   2.8225365872385409E-002
 Born           2   5.5974252023632828E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.34810923422037882,0.27856887218640025)
 Born           0   616.99864568123064     
 Born           1   2.6623212975279437E-002
 Born           2   5.4341301838772767E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.38908231903872298,0.27856887218640025)
 Born           0   564.43947120431426     
 Born           1   2.5044238132900267E-002
 Born           2   5.2053648973782128E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.42112004858813978,0.27856887218640025)
 Born           0   521.70303832677757     
 Born           1   2.3517834376656662E-002
 Born           2   4.9616522957231576E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.49744867770387652,0.27856887218640025)
 Born           0   426.04281455208928     
 Born           1   1.9275753165478353E-002
 Born           2   4.2260193548650236E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.57211834365698633,0.27856887218640025)
 Born           0   355.56028174847381     
 Born           1   1.5086467209089471E-002
 Born           2   3.4484456897749504E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.58887686039181264,0.25867109560165735)
 Born           0   333.70990262827235     
 Born           1   1.4615229400859218E-002
 Born           2   3.4124983874446467E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.58887686039181264,0.21887554243217161)
 Born           0   309.93439903898548     
 Born           1   1.5525925122381275E-002
 Born           2   3.7038462612055983E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.58887686039181264,0.17907998926268587)
 Born           0   279.22765560855737     
 Born           1   1.6583308791472559E-002
 Born           2   4.0335105370783475E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.58887686039181264,0.13928443609320013)
 Born           0   239.48430790492100     
 Born           1   1.7762210961710361E-002
 Born           2   4.3925965632041067E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.58887686039181264,9.94888829237143696E-002)
 Born           0   235.32925523007421     
 Born           1   1.8982295724317162E-002
 Born           2   4.7566027751004726E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.58887686039181264,5.96933297542286273E-002)
 Born           0   236.32496229077532     
 Born           1   2.0082604099189157E-002
 Born           2   5.0786905214161527E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.58887686039181264,1.98977765847428746E-002)
 Born           0   237.54148890210391     
 Born           1   2.0831101788588220E-002
 Born           2   5.2929047014996694E-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   -0.49021523    0.27856887
TBREF: GREF for energy:    5   -0.44924214    0.27856887
TBREF: GREF for energy:    6   -0.37872126    0.27856887
TBREF: GREF for energy:    7   -0.28386567    0.27856887
TBREF: GREF for energy:    8   -0.17170819    0.27856887
TBREF: GREF for energy:    9   -0.05056645    0.27856887
TBREF: GREF for energy:   10    0.07057528    0.27856887
TBREF: GREF for energy:   11    0.18273276    0.27856887
TBREF: GREF for energy:   12    0.27758835    0.27856887
TBREF: GREF for energy:   13    0.34810923    0.27856887
TBREF: GREF for energy:   14    0.38908232    0.27856887
TBREF: GREF for energy:   15    0.42112005    0.27856887
TBREF: GREF for energy:   16    0.49744868    0.27856887
TBREF: GREF for energy:   17    0.57211834    0.27856887
TBREF: GREF for energy:   18    0.58887686    0.25867110
TBREF: GREF for energy:   19    0.58887686    0.21887554
TBREF: GREF for energy:   20    0.58887686    0.17907999
TBREF: GREF for energy:   21    0.58887686    0.13928444
TBREF: GREF for energy:   22    0.58887686    0.09948888
TBREF: GREF for energy:   23    0.58887686    0.05969333
TBREF: GREF for energy:   24    0.58887686    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 =  -0.490215   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.449242   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.378721   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.283866   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.171708   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.050566   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.070575   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.182733   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.277588   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.348109   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.389082   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.421120   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.497449   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.572118   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.588877   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.588877   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.588877   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.588877   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.588877   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.588877   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.588877   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   1073.9054560761972     
 Born           1   2.6453287299508414E-002
 Born           2   4.3434285738321592E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   1071.1509540390903     
 Born           1   2.6246926316473792E-002
 Born           2   4.3007768101037055E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   1065.4428449642667     
 Born           1   2.5823935444987633E-002
 Born           2   4.2153136916334892E-005
 energy           4            (-0.49021522864691036,0.27856887218640025)
 Born           0   1058.2031325876344     
 Born           1   2.5652238955896446E-002
 Born           2   4.1881458421049853E-005
 energy           5            (-0.44924214382856609,0.27856887218640025)
 Born           0   1036.9960649529380     
 Born           1   2.5603106567201571E-002
 Born           2   4.2094756793391837E-005
 energy           6            (-0.37872125920113980,0.27856887218640025)
 Born           0   1002.0938609866558     
 Born           1   2.5578337791804837E-002
 Born           2   4.2588798877630517E-005
 energy           7            (-0.28386566845098338,0.27856887218640025)
 Born           0   958.34138132605665     
 Born           1   2.5680805516168723E-002
 Born           2   4.3549548157478372E-005
 energy           8            (-0.17170819096704909,0.27856887218640025)
 Born           0   911.20289545105845     
 Born           1   2.6039733017562166E-002
 Born           2   4.5226357326028918E-005
 energy           9       (-5.05664548040936634E-002,0.27856887218640025)
 Born           0   864.89120050815757     
 Born           1   2.6760939490613082E-002
 Born           2   4.7851627432176892E-005
 energy          10        (7.05752813588617633E-002,0.27856887218640025)
 Born           0   819.09842655487500     
 Born           1   2.7779264297772978E-002
 Born           2   5.1356318278226068E-005
 energy          11             (0.18273275884279597,0.27856887218640025)
 Born           0   765.37425055242079     
 Born           1   2.8574759698162016E-002
 Born           2   5.4742344109006330E-005
 energy          12             (0.27758834959295248,0.27856887218640025)
 Born           0   693.94748819704034     
 Born           1   2.8225365872385409E-002
 Born           2   5.5974252023632828E-005
 energy          13             (0.34810923422037882,0.27856887218640025)
 Born           0   616.99864568123064     
 Born           1   2.6623212975279437E-002
 Born           2   5.4341301838772767E-005
 energy          14             (0.38908231903872298,0.27856887218640025)
 Born           0   564.43947120431426     
 Born           1   2.5044238132900267E-002
 Born           2   5.2053648973782128E-005
 energy          15             (0.42112004858813978,0.27856887218640025)
 Born           0   521.70303832677757     
 Born           1   2.3517834376656662E-002
 Born           2   4.9616522957231576E-005
 energy          16             (0.49744867770387652,0.27856887218640025)
 Born           0   426.04281455208928     
 Born           1   1.9275753165478353E-002
 Born           2   4.2260193548650236E-005
 energy          17             (0.57211834365698633,0.27856887218640025)
 Born           0   355.56028174847381     
 Born           1   1.5086467209089471E-002
 Born           2   3.4484456897749504E-005
 energy          18             (0.58887686039181264,0.25867109560165735)
 Born           0   333.70990262827235     
 Born           1   1.4615229400859218E-002
 Born           2   3.4124983874446467E-005
 energy          19             (0.58887686039181264,0.21887554243217161)
 Born           0   309.93439903898548     
 Born           1   1.5525925122381275E-002
 Born           2   3.7038462612055983E-005
 energy          20             (0.58887686039181264,0.17907998926268587)
 Born           0   279.22765560855737     
 Born           1   1.6583308791472559E-002
 Born           2   4.0335105370783475E-005
 energy          21             (0.58887686039181264,0.13928443609320013)
 Born           0   239.48430790492100     
 Born           1   1.7762210961710361E-002
 Born           2   4.3925965632041067E-005
 energy          22        (0.58887686039181264,9.94888829237143696E-002)
 Born           0   235.32925523007421     
 Born           1   1.8982295724317162E-002
 Born           2   4.7566027751004726E-005
 energy          23        (0.58887686039181264,5.96933297542286273E-002)
 Born           0   236.32496229077532     
 Born           1   2.0082604099189157E-002
 Born           2   5.0786905214161527E-005
 energy          24        (0.58887686039181264,1.98977765847428746E-002)
 Born           0   237.54148890210391     
 Born           1   2.0831101788588220E-002
 Born           2   5.2929047014996694E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70720663
          p =  0.71642391
          d =  9.57712526
          ns  -0.00267450
          -------------------
          TOT 10.99808130

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

 Sum of valence charges of atoms (local summation)   10.998081297111687     

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

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

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


*******************************************************************************
                   ****** ITERATION :  12 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.998081

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.001919

                old E Fermi   0.5888768604 Delta E_F =  -0.29933461E-03
                new E FERMI   0.5891761950  DOS(E_F) =     6.409893
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.001919    -0.007270
 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.   -20.600263651  VMT ZERO     0.710608699
===============================================================================

 MIXSTR   2.9999999999999999E-002
      rms-error for atom  1 :v+ + v- =  6.0988D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  4.8531D-03
-------------------------------------------------------------------------------

      ITERATION  12 average rms-error : v+ + v- =  7.7941D-03
-------------------------------------------------------------------------------
                    mixing factor used :     3.00D-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 = -1466.45991662 p =  -426.62613712

       valence  contribution :  s =     0.13641582 p =     0.23160976
                                d =     3.76936765
                                ns     -0.00077248
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1888.94943298
                                   band energy per atom :    4.1366207495

     coulomb  contribution :   0   1419.67374399  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00025432
     --------------------------------------------------------------------
     tot. coulomb contribution :   1419.67348967

     ex.-cor. contribution :   0   -130.04876109  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00130156
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.04745953

     eff. pot. contribution     :  -2705.57021585
     total double counting contribution                 :  -1415.94418571
                                   sum of band energies :    4.1366207495
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89361869
                                eV  :           -44965.72159718
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
