# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120539
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   988.01925340345838     
 Born           1   2.4705241267270969E-002
 Born           2   4.0866760717154353E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   985.53105313817878     
 Born           1   2.4522623077867178E-002
 Born           2   4.0485594391836860E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   980.33640093755048     
 Born           1   2.4148309018444249E-002
 Born           2   3.9725756540568036E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48963518120435462,0.27856887218640025)
 Born           0   973.74214635255169     
 Born           1   2.3998707460368675E-002
 Born           2   3.9492417608297932E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44623318596951966,0.27856887218640025)
 Born           0   954.50145259463352     
 Born           1   2.3968855034344302E-002
 Born           2   3.9722570235518916E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.37153177864015108,0.27856887218640025)
 Born           0   922.94545665791645     
 Born           1   2.3978804761122772E-002
 Born           2   4.0249011760705298E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.27105308839780590,0.27856887218640025)
 Born           0   883.65638471237060     
 Born           1   2.4133305899077868E-002
 Born           2   4.1264660848162356E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.15224684461873331,0.27856887218640025)
 Born           0   841.83764082779135     
 Born           1   2.4568468957025948E-002
 Born           2   4.3037192276300386E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-2.39237496163712815E-002,0.27856887218640025)
 Born           0   801.46105657954433     
 Born           1   2.5404571076154014E-002
 Born           2   4.5835221931618391E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10              (0.10439934538599076,0.27856887218640025)
 Born           0   761.63868880484029     
 Born           1   2.6585694613179323E-002
 Born           2   4.9621979219736836E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.22320558916506328,0.27856887218640025)
 Born           0   711.97252291013933     
 Born           1   2.7533009150980097E-002
 Born           2   5.3297357409229452E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.32368427940740852,0.27856887218640025)
 Born           0   640.10188416836263     
 Born           1   2.7163927201652349E-002
 Born           2   5.4486469153741050E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.39838568673677716,0.27856887218640025)
 Born           0   560.22014087460161     
 Born           1   2.5372151768177968E-002
 Born           2   5.2433147040612770E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.44178768197161200,0.27856887218640025)
 Born           0   506.16013909607256     
 Born           1   2.3644010654966522E-002
 Born           2   4.9790363643813530E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.47440545896358455,0.27856887218640025)
 Born           0   464.70544938958000     
 Born           1   2.2079575560833082E-002
 Born           2   4.7195235929581621E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.55073408807932134,0.27856887218640025)
 Born           0   376.37952839817234     
 Born           1   1.7979973563829452E-002
 Born           2   3.9910961565639466E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.62540375403243109,0.27856887218640025)
 Born           0   313.66646691481549     
 Born           1   1.4075500287279013E-002
 Born           2   3.2553736571620074E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.64216227076725740,0.25867109560165735)
 Born           0   293.66569750300050     
 Born           1   1.3628459890333912E-002
 Born           2   3.2159520296718173E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.64216227076725740,0.21887554243217161)
 Born           0   270.94270477910487     
 Born           1   1.4424477852482090E-002
 Born           2   3.4704193524282000E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.64216227076725740,0.17907998926268587)
 Born           0   242.20068476137067     
 Born           1   1.5326890031361850E-002
 Born           2   3.7520690845999825E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.64216227076725740,0.13928443609320013)
 Born           0   218.03170428599790     
 Born           1   1.6306912341378162E-002
 Born           2   4.0513441970533864E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.64216227076725740,9.94888829237143696E-002)
 Born           0   218.58121916170776     
 Born           1   1.7294768968722347E-002
 Born           2   4.3470966349545118E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.64216227076725740,5.96933297542286273E-002)
 Born           0   219.29374518117086     
 Born           1   1.8167486041870205E-002
 Born           2   4.6034446523191557E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.64216227076725740,1.98977765847428746E-002)
 Born           0   220.17489448224859     
 Born           1   1.8761550817396128E-002
 Born           2   4.7737000461944726E-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   -0.48963518    0.27856887
TBREF: GREF for energy:    5   -0.44623319    0.27856887
TBREF: GREF for energy:    6   -0.37153178    0.27856887
TBREF: GREF for energy:    7   -0.27105309    0.27856887
TBREF: GREF for energy:    8   -0.15224684    0.27856887
TBREF: GREF for energy:    9   -0.02392375    0.27856887
TBREF: GREF for energy:   10    0.10439935    0.27856887
TBREF: GREF for energy:   11    0.22320559    0.27856887
TBREF: GREF for energy:   12    0.32368428    0.27856887
TBREF: GREF for energy:   13    0.39838569    0.27856887
TBREF: GREF for energy:   14    0.44178768    0.27856887
TBREF: GREF for energy:   15    0.47440546    0.27856887
TBREF: GREF for energy:   16    0.55073409    0.27856887
TBREF: GREF for energy:   17    0.62540375    0.27856887
TBREF: GREF for energy:   18    0.64216227    0.25867110
TBREF: GREF for energy:   19    0.64216227    0.21887554
TBREF: GREF for energy:   20    0.64216227    0.17907999
TBREF: GREF for energy:   21    0.64216227    0.13928444
TBREF: GREF for energy:   22    0.64216227    0.09948888
TBREF: GREF for energy:   23    0.64216227    0.05969333
TBREF: GREF for energy:   24    0.64216227    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 =  -0.489635   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.446233   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.371532   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.271053   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.152247   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.023924   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.104399   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.223206   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.323684   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.398386   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.441788   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.474405   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.550734   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.625404   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.642162   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.642162   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.642162   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.642162   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.642162   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.642162   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.642162   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   988.01925340345838     
 Born           1   2.4705241267270969E-002
 Born           2   4.0866760717154353E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   985.53105313817878     
 Born           1   2.4522623077867178E-002
 Born           2   4.0485594391836860E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   980.33640093755048     
 Born           1   2.4148309018444249E-002
 Born           2   3.9725756540568036E-005
 energy           4            (-0.48963518120435462,0.27856887218640025)
 Born           0   973.74214635255169     
 Born           1   2.3998707460368675E-002
 Born           2   3.9492417608297932E-005
 energy           5            (-0.44623318596951966,0.27856887218640025)
 Born           0   954.50145259463352     
 Born           1   2.3968855034344302E-002
 Born           2   3.9722570235518916E-005
 energy           6            (-0.37153177864015108,0.27856887218640025)
 Born           0   922.94545665791645     
 Born           1   2.3978804761122772E-002
 Born           2   4.0249011760705298E-005
 energy           7            (-0.27105308839780590,0.27856887218640025)
 Born           0   883.65638471237060     
 Born           1   2.4133305899077868E-002
 Born           2   4.1264660848162356E-005
 energy           8            (-0.15224684461873331,0.27856887218640025)
 Born           0   841.83764082779135     
 Born           1   2.4568468957025948E-002
 Born           2   4.3037192276300386E-005
 energy           9       (-2.39237496163712815E-002,0.27856887218640025)
 Born           0   801.46105657954433     
 Born           1   2.5404571076154014E-002
 Born           2   4.5835221931618391E-005
 energy          10             (0.10439934538599076,0.27856887218640025)
 Born           0   761.63868880484029     
 Born           1   2.6585694613179323E-002
 Born           2   4.9621979219736836E-005
 energy          11             (0.22320558916506328,0.27856887218640025)
 Born           0   711.97252291013933     
 Born           1   2.7533009150980097E-002
 Born           2   5.3297357409229452E-005
 energy          12             (0.32368427940740852,0.27856887218640025)
 Born           0   640.10188416836263     
 Born           1   2.7163927201652349E-002
 Born           2   5.4486469153741050E-005
 energy          13             (0.39838568673677716,0.27856887218640025)
 Born           0   560.22014087460161     
 Born           1   2.5372151768177968E-002
 Born           2   5.2433147040612770E-005
 energy          14             (0.44178768197161200,0.27856887218640025)
 Born           0   506.16013909607256     
 Born           1   2.3644010654966522E-002
 Born           2   4.9790363643813530E-005
 energy          15             (0.47440545896358455,0.27856887218640025)
 Born           0   464.70544938958000     
 Born           1   2.2079575560833082E-002
 Born           2   4.7195235929581621E-005
 energy          16             (0.55073408807932134,0.27856887218640025)
 Born           0   376.37952839817234     
 Born           1   1.7979973563829452E-002
 Born           2   3.9910961565639466E-005
 energy          17             (0.62540375403243109,0.27856887218640025)
 Born           0   313.66646691481549     
 Born           1   1.4075500287279013E-002
 Born           2   3.2553736571620074E-005
 energy          18             (0.64216227076725740,0.25867109560165735)
 Born           0   293.66569750300050     
 Born           1   1.3628459890333912E-002
 Born           2   3.2159520296718173E-005
 energy          19             (0.64216227076725740,0.21887554243217161)
 Born           0   270.94270477910487     
 Born           1   1.4424477852482090E-002
 Born           2   3.4704193524282000E-005
 energy          20             (0.64216227076725740,0.17907998926268587)
 Born           0   242.20068476137067     
 Born           1   1.5326890031361850E-002
 Born           2   3.7520690845999825E-005
 energy          21             (0.64216227076725740,0.13928443609320013)
 Born           0   218.03170428599790     
 Born           1   1.6306912341378162E-002
 Born           2   4.0513441970533864E-005
 energy          22        (0.64216227076725740,9.94888829237143696E-002)
 Born           0   218.58121916170776     
 Born           1   1.7294768968722347E-002
 Born           2   4.3470966349545118E-005
 energy          23        (0.64216227076725740,5.96933297542286273E-002)
 Born           0   219.29374518117086     
 Born           1   1.8167486041870205E-002
 Born           2   4.6034446523191557E-005
 energy          24        (0.64216227076725740,1.98977765847428746E-002)
 Born           0   220.17489448224859     
 Born           1   1.8761550817396128E-002
 Born           2   4.7737000461944726E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70203024
          p =  0.74538445
          d =  9.55242552
          ns  -0.00285089
          -------------------
          TOT 10.99698932

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

 Sum of valence charges of atoms (local summation)   10.996989322988179     

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

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

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


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

  Atom    1 charge in wigner seitz cell = 28.996989

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  80 charge neutrality in unit cell =    -0.003011

                old E Fermi   0.6421622708 Delta E_F =  -0.50764180E-03
                new E FERMI   0.6426699126  DOS(E_F) =     5.930711
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.003011    -0.007793
 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.    22.617360656  VAV INT.   -16.387770735  VMT ZERO     0.724566009
===============================================================================

 MIXSTR   2.9999999999999999E-002
      rms-error for atom  1 :v+ + v- =  1.0272D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  6.9957D-03
-------------------------------------------------------------------------------

      ITERATION  80 average rms-error : v+ + v- =  1.2428D-02
-------------------------------------------------------------------------------
                    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 = -1466.29591196 p =  -426.19887520

       valence  contribution :  s =     0.15011347 p =     0.26320221
                                d =     4.10310357
                                ns     -0.00090403
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1887.97927195
                                   band energy per atom :    4.5155152185

     coulomb  contribution :   0   1422.86217184  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00028828
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.86188357

     ex.-cor. contribution :   0   -130.09866365  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00143608
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09722757

     eff. pot. contribution     :  -2709.68364960
     total double counting contribution                 :  -1416.91899360
                                   sum of band energies :    4.5155152185
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89826555
                                eV  :           -44965.78482142
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
