# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200220210010
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.139517581822906E-002)
 Born           0   1011.18116507460     
 Born           1  2.440065874575179E-002
 Born           2  3.936900884979778E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   1008.62162015486     
 Born           1  2.421425651282470E-002
 Born           2  3.898944402991593E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.247173696368171)
 Born           0   1003.28929453940     
 Born           1  2.383252170249180E-002
 Born           2  3.823481698099807E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.489804258480595,0.278568872186400)
 Born           0   996.530473724278     
 Born           1  2.368213620235847E-002
 Born           2  3.800446673224617E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.447110263190801,0.278568872186400)
 Born           0   976.796935337710     
 Born           1  2.365966073099149E-002
 Born           2  3.823609667195425E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.373627430998303,0.278568872186400)
 Born           0   944.397597366771     
 Born           1  2.368103960204602E-002
 Born           2  3.875926967525186E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.274787810729228,0.278568872186400)
 Born           0   903.972657131853     
 Born           1  2.384778217239884E-002
 Born           2  3.975626752152238E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.157919607208698,0.278568872186400)
 Born           0   860.778734500643     
 Born           1  2.429110391251340E-002
 Born           2  4.147850974198665E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-3.168979717440451E-002,0.278568872186400)
 Born           0   818.829857447894     
 Born           1  2.512533708955609E-002
 Born           2  4.417468571114397E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (9.454001285988928E-002,0.278568872186400)
 Born           0   777.366851928206     
 Born           1  2.629378568307058E-002
 Born           2  4.780285068478805E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (0.211408216380419,0.278568872186400)
 Born           0   726.514866701014     
 Born           1  2.724328930686417E-002
 Born           2  5.133598135075994E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (0.310247836649494,0.278568872186400)
 Born           0   654.691796944381     
 Born           1  2.694735191966332E-002
 Born           2  5.257972627769080E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (0.383730668841992,0.278568872186400)
 Born           0   575.603208834626     
 Born           1  2.528609710722659E-002
 Born           2  5.079835503766814E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (0.426424664131786,0.278568872186400)
 Born           0   521.976588336392     
 Born           1  2.365342323828504E-002
 Born           2  4.839973517251345E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (0.458873363847518,0.278568872186400)
 Born           0   480.197195844665     
 Born           1  2.214174042213595E-002
 Born           2  4.597866900358979E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (0.535201992963255,0.278568872186400)
 Born           0   390.073488225665     
 Born           1  1.810147504832551E-002
 Born           2  3.902227308429410E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (0.609871658916365,0.278568872186400)
 Born           0   325.583748582465     
 Born           1  1.420392497104787E-002
 Born           2  3.189269715866732E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (0.626630175651191,0.258671095601657)
 Born           0   305.127807040072     
 Born           1  1.377604177905435E-002
 Born           2  3.154547703562776E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (0.626630175651191,0.218875542432172)
 Born           0   282.057365038394     
 Born           1  1.462202156329261E-002
 Born           2  3.411268795924550E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (0.626630175651191,0.179079989262686)
 Born           0   252.726242230433     
 Born           1  1.558429713660607E-002
 Born           2  3.696780044905137E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (0.626630175651191,0.139284436093200)
 Born           0   223.465275528120     
 Born           1  1.663347756369651E-002
 Born           2  4.001805796746498E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (0.626630175651191,9.948888292371437E-002)
 Born           0   224.091004393020     
 Born           1  1.769517618732531E-002
 Born           2  4.304880249144206E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (0.626630175651191,5.969332975422863E-002)
 Born           0   224.892887372420     
 Born           1  1.863511518855293E-002
 Born           2  4.568602460470356E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.626630175651191,1.989777658474287E-002)
 Born           0   225.877495184122     
 Born           1  1.927198939303439E-002
 Born           2  4.743448950507440E-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   -0.48980426    0.27856887
TBREF: GREF for energy:    5   -0.44711026    0.27856887
TBREF: GREF for energy:    6   -0.37362743    0.27856887
TBREF: GREF for energy:    7   -0.27478781    0.27856887
TBREF: GREF for energy:    8   -0.15791961    0.27856887
TBREF: GREF for energy:    9   -0.03168980    0.27856887
TBREF: GREF for energy:   10    0.09454001    0.27856887
TBREF: GREF for energy:   11    0.21140822    0.27856887
TBREF: GREF for energy:   12    0.31024784    0.27856887
TBREF: GREF for energy:   13    0.38373067    0.27856887
TBREF: GREF for energy:   14    0.42642466    0.27856887
TBREF: GREF for energy:   15    0.45887336    0.27856887
TBREF: GREF for energy:   16    0.53520199    0.27856887
TBREF: GREF for energy:   17    0.60987166    0.27856887
TBREF: GREF for energy:   18    0.62663018    0.25867110
TBREF: GREF for energy:   19    0.62663018    0.21887554
TBREF: GREF for energy:   20    0.62663018    0.17907999
TBREF: GREF for energy:   21    0.62663018    0.13928444
TBREF: GREF for energy:   22    0.62663018    0.09948888
TBREF: GREF for energy:   23    0.62663018    0.05969333
TBREF: GREF for energy:   24    0.62663018    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 =  -0.489804   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.447110   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.373627   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.274788   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.157920   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.031690   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.094540   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.211408   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.310248   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.383731   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.426425   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.458873   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.535202   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.609872   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.626630   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.626630   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.626630   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.626630   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.626630   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.626630   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.626630   0.019898 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
 energy           1 (-0.500000000000000,3.139517581822906E-002)
 Born           0   1011.18116507460     
 Born           1  2.440065874575179E-002
 Born           2  3.936900884979778E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   1008.62162015486     
 Born           1  2.421425651282470E-002
 Born           2  3.898944402991593E-005
 energy           3 (-0.500000000000000,0.247173696368171)
 Born           0   1003.28929453940     
 Born           1  2.383252170249180E-002
 Born           2  3.823481698099807E-005
 energy           4 (-0.489804258480595,0.278568872186400)
 Born           0   996.530473724278     
 Born           1  2.368213620235847E-002
 Born           2  3.800446673224617E-005
 energy           5 (-0.447110263190801,0.278568872186400)
 Born           0   976.796935337710     
 Born           1  2.365966073099149E-002
 Born           2  3.823609667195425E-005
 energy           6 (-0.373627430998303,0.278568872186400)
 Born           0   944.397597366771     
 Born           1  2.368103960204602E-002
 Born           2  3.875926967525186E-005
 energy           7 (-0.274787810729228,0.278568872186400)
 Born           0   903.972657131853     
 Born           1  2.384778217239884E-002
 Born           2  3.975626752152238E-005
 energy           8 (-0.157919607208698,0.278568872186400)
 Born           0   860.778734500643     
 Born           1  2.429110391251340E-002
 Born           2  4.147850974198665E-005
 energy           9 (-3.168979717440451E-002,0.278568872186400)
 Born           0   818.829857447894     
 Born           1  2.512533708955609E-002
 Born           2  4.417468571114397E-005
 energy          10 (9.454001285988928E-002,0.278568872186400)
 Born           0   777.366851928206     
 Born           1  2.629378568307058E-002
 Born           2  4.780285068478805E-005
 energy          11 (0.211408216380419,0.278568872186400)
 Born           0   726.514866701014     
 Born           1  2.724328930686417E-002
 Born           2  5.133598135075994E-005
 energy          12 (0.310247836649494,0.278568872186400)
 Born           0   654.691796944381     
 Born           1  2.694735191966332E-002
 Born           2  5.257972627769080E-005
 energy          13 (0.383730668841992,0.278568872186400)
 Born           0   575.603208834626     
 Born           1  2.528609710722659E-002
 Born           2  5.079835503766814E-005
 energy          14 (0.426424664131786,0.278568872186400)
 Born           0   521.976588336392     
 Born           1  2.365342323828504E-002
 Born           2  4.839973517251345E-005
 energy          15 (0.458873363847518,0.278568872186400)
 Born           0   480.197195844665     
 Born           1  2.214174042213595E-002
 Born           2  4.597866900358979E-005
 energy          16 (0.535201992963255,0.278568872186400)
 Born           0   390.073488225665     
 Born           1  1.810147504832551E-002
 Born           2  3.902227308429410E-005
 energy          17 (0.609871658916365,0.278568872186400)
 Born           0   325.583748582465     
 Born           1  1.420392497104787E-002
 Born           2  3.189269715866732E-005
 energy          18 (0.626630175651191,0.258671095601657)
 Born           0   305.127807040072     
 Born           1  1.377604177905435E-002
 Born           2  3.154547703562776E-005
 energy          19 (0.626630175651191,0.218875542432172)
 Born           0   282.057365038394     
 Born           1  1.462202156329261E-002
 Born           2  3.411268795924550E-005
 energy          20 (0.626630175651191,0.179079989262686)
 Born           0   252.726242230433     
 Born           1  1.558429713660607E-002
 Born           2  3.696780044905137E-005
 energy          21 (0.626630175651191,0.139284436093200)
 Born           0   223.465275528120     
 Born           1  1.663347756369651E-002
 Born           2  4.001805796746498E-005
 energy          22 (0.626630175651191,9.948888292371437E-002)
 Born           0   224.091004393020     
 Born           1  1.769517618732531E-002
 Born           2  4.304880249144206E-005
 energy          23 (0.626630175651191,5.969332975422863E-002)
 Born           0   224.892887372420     
 Born           1  1.863511518855293E-002
 Born           2  4.568602460470356E-005
 energy          24 (0.626630175651191,1.989777658474287E-002)
 Born           0   225.877495184122     
 Born           1  1.927198939303439E-002
 Born           2  4.743448950507440E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.70326814
          p =  0.73830035
          d =  9.55926298
          ns  -0.00274061
          -------------------
          TOT 10.99809086
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.9980908577955     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :  43 OUT OF  50 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.998091
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  43 charge neutrality in unit cell =    -0.001909
 
                old E Fermi   0.6266301757 Delta E_F =  -0.31663471E-03
                new E FERMI   0.6269468104  DOS(E_F) =     6.029479
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.001909    -0.007666
 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
  VOL INT.    22.423340954  VAV INT.   -16.044984755  VMT ZERO     0.715548356
===============================================================================

 MIXSTR  3.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  6.4090D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  4.7358D-03
-------------------------------------------------------------------------------

      ITERATION  43 average rms-error : v+ + v- =  7.9688D-03
-------------------------------------------------------------------------------
                    mixing factor used :     3.00D-02
===============================================================================

================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.29040444 p =  -426.30141940

       valence  contribution :  s =     0.14470072 p =     0.25371107
                                d =     4.00020037
                                ns     -0.00085126
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1888.19406294
                                   band energy per atom :    4.3977609027

     coulomb  contribution :   0   1423.41257604  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00027410
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.41230194

     ex.-cor. contribution :   0   -130.08297368  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00136833
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08160535

     eff. pot. contribution     :  -2710.03408321
     total double counting contribution                 :  -1416.70338662
                                   sum of band energies :    4.3977609027
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89744956
                                eV  :           -44965.77371920
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
