# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120851
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   1027.7965249930658     
 Born           1   2.3655414882011387E-002
 Born           2   3.6723011158813864E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   1025.2983074161109     
 Born           1   2.3476481478367783E-002
 Born           2   3.6373268342649017E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   1020.0964552427981     
 Born           1   2.3108544408070298E-002
 Born           2   3.5675297847092645E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48979285608268430,0.27856887218640025)
 Born           0   1013.1835238523944     
 Born           1   2.2963761738211668E-002
 Born           2   3.5462789727002021E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44705111400353326,0.27856887218640025)
 Born           0   992.61255759336052     
 Born           1   2.2943734641383811E-002
 Born           2   3.5681004030359345E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.37348610235497104,0.27856887218640025)
 Born           0   958.81619703100546     
 Born           1   2.2967770322476443E-002
 Born           2   3.6172904949813353E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.27453594488980682,0.27856887218640025)
 Born           0   916.59418522304441     
 Born           1   2.3134598336264023E-002
 Born           2   3.7108641148281891E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.15753704192411530,0.27856887218640025)
 Born           0   871.38834887202188     
 Born           1   2.3572263077686086E-002
 Born           2   3.8723422317984276E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-3.11660629008462253E-002,0.27856887218640025)
 Born           0   827.41772697021815     
 Born           1   2.4394188189379402E-002
 Born           2   4.1252576353795938E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10         (9.52049161224228363E-002,0.27856887218640025)
 Born           0   784.21508485090953     
 Born           1   2.5553376804384867E-002
 Born           2   4.4670122283298265E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.21220381908811434,0.27856887218640025)
 Born           0   732.37573793460524     
 Born           1   2.6530982039514747E-002
 Born           2   4.8051846747671495E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.31115397655327859,0.27856887218640025)
 Born           0   660.54615659805165     
 Born           1   2.6338469614932521E-002
 Born           2   4.9373567998501467E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.38471898820184086,0.27856887218640025)
 Born           0   581.71988781844323     
 Born           1   2.4815634887129963E-002
 Born           2   4.7876267006209975E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.42746073028099180,0.27856887218640025)
 Born           0   528.09788626079467     
 Born           1   2.3275250083233525E-002
 Born           2   4.5725178690420201E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.45992083239463466,0.27856887218640025)
 Born           0   486.20702669614252     
 Born           1   2.1832759644117381E-002
 Born           2   4.3517716044966427E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.53624946151037145,0.27856887218640025)
 Born           0   395.37393021748375     
 Born           1   1.7929268095348283E-002
 Born           2   3.7077440010887952E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.61091912746348120,0.27856887218640025)
 Born           0   329.90595670444191     
 Born           1   1.4118815275055206E-002
 Born           2   3.0391004494630262E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.62767764419830752,0.25867109560165735)
 Born           0   309.24593196587529     
 Born           1   1.3721659914213489E-002
 Born           2   3.0099409082902208E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.62767764419830752,0.21887554243217161)
 Born           0   286.15160284432568     
 Born           1   1.4605911344139338E-002
 Born           2   3.2603339468984213E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.62767764419830752,0.17907998926268587)
 Born           0   256.69937152901366     
 Born           1   1.5613889470267249E-002
 Born           2   3.5398729459731784E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.62767764419830752,0.13928443609320013)
 Born           0   222.45096166827167     
 Born           1   1.6716428144407693E-002
 Born           2   3.8399583716555705E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.62767764419830752,9.94888829237143696E-002)
 Born           0   222.98753176603131     
 Born           1   1.7836787275620412E-002
 Born           2   4.1398362792874578E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.62767764419830752,5.96933297542286273E-002)
 Born           0   223.69796978959812     
 Born           1   1.8833320894552925E-002
 Born           2   4.4024254506834990E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.62767764419830752,1.98977765847428746E-002)
 Born           0   224.58860830792935     
 Born           1   1.9511429649273344E-002
 Born           2   4.5776639939488380E-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   -0.48979286    0.27856887
TBREF: GREF for energy:    5   -0.44705111    0.27856887
TBREF: GREF for energy:    6   -0.37348610    0.27856887
TBREF: GREF for energy:    7   -0.27453594    0.27856887
TBREF: GREF for energy:    8   -0.15753704    0.27856887
TBREF: GREF for energy:    9   -0.03116606    0.27856887
TBREF: GREF for energy:   10    0.09520492    0.27856887
TBREF: GREF for energy:   11    0.21220382    0.27856887
TBREF: GREF for energy:   12    0.31115398    0.27856887
TBREF: GREF for energy:   13    0.38471899    0.27856887
TBREF: GREF for energy:   14    0.42746073    0.27856887
TBREF: GREF for energy:   15    0.45992083    0.27856887
TBREF: GREF for energy:   16    0.53624946    0.27856887
TBREF: GREF for energy:   17    0.61091913    0.27856887
TBREF: GREF for energy:   18    0.62767764    0.25867110
TBREF: GREF for energy:   19    0.62767764    0.21887554
TBREF: GREF for energy:   20    0.62767764    0.17907999
TBREF: GREF for energy:   21    0.62767764    0.13928444
TBREF: GREF for energy:   22    0.62767764    0.09948888
TBREF: GREF for energy:   23    0.62767764    0.05969333
TBREF: GREF for energy:   24    0.62767764    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 =  -0.489793   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.447051   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.373486   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.274536   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.157537   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.031166   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.095205   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.212204   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.311154   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.384719   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.427461   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.459921   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.536249   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.610919   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.627678   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.627678   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.627678   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.627678   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.627678   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.627678   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.627678   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   1027.7965249930658     
 Born           1   2.3655414882011387E-002
 Born           2   3.6723011158813864E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   1025.2983074161109     
 Born           1   2.3476481478367783E-002
 Born           2   3.6373268342649017E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   1020.0964552427981     
 Born           1   2.3108544408070298E-002
 Born           2   3.5675297847092645E-005
 energy           4            (-0.48979285608268430,0.27856887218640025)
 Born           0   1013.1835238523944     
 Born           1   2.2963761738211668E-002
 Born           2   3.5462789727002021E-005
 energy           5            (-0.44705111400353326,0.27856887218640025)
 Born           0   992.61255759336052     
 Born           1   2.2943734641383811E-002
 Born           2   3.5681004030359345E-005
 energy           6            (-0.37348610235497104,0.27856887218640025)
 Born           0   958.81619703100546     
 Born           1   2.2967770322476443E-002
 Born           2   3.6172904949813353E-005
 energy           7            (-0.27453594488980682,0.27856887218640025)
 Born           0   916.59418522304441     
 Born           1   2.3134598336264023E-002
 Born           2   3.7108641148281891E-005
 energy           8            (-0.15753704192411530,0.27856887218640025)
 Born           0   871.38834887202188     
 Born           1   2.3572263077686086E-002
 Born           2   3.8723422317984276E-005
 energy           9       (-3.11660629008462253E-002,0.27856887218640025)
 Born           0   827.41772697021815     
 Born           1   2.4394188189379402E-002
 Born           2   4.1252576353795938E-005
 energy          10        (9.52049161224228363E-002,0.27856887218640025)
 Born           0   784.21508485090953     
 Born           1   2.5553376804384867E-002
 Born           2   4.4670122283298265E-005
 energy          11             (0.21220381908811434,0.27856887218640025)
 Born           0   732.37573793460524     
 Born           1   2.6530982039514747E-002
 Born           2   4.8051846747671495E-005
 energy          12             (0.31115397655327859,0.27856887218640025)
 Born           0   660.54615659805165     
 Born           1   2.6338469614932521E-002
 Born           2   4.9373567998501467E-005
 energy          13             (0.38471898820184086,0.27856887218640025)
 Born           0   581.71988781844323     
 Born           1   2.4815634887129963E-002
 Born           2   4.7876267006209975E-005
 energy          14             (0.42746073028099180,0.27856887218640025)
 Born           0   528.09788626079467     
 Born           1   2.3275250083233525E-002
 Born           2   4.5725178690420201E-005
 energy          15             (0.45992083239463466,0.27856887218640025)
 Born           0   486.20702669614252     
 Born           1   2.1832759644117381E-002
 Born           2   4.3517716044966427E-005
 energy          16             (0.53624946151037145,0.27856887218640025)
 Born           0   395.37393021748375     
 Born           1   1.7929268095348283E-002
 Born           2   3.7077440010887952E-005
 energy          17             (0.61091912746348120,0.27856887218640025)
 Born           0   329.90595670444191     
 Born           1   1.4118815275055206E-002
 Born           2   3.0391004494630262E-005
 energy          18             (0.62767764419830752,0.25867109560165735)
 Born           0   309.24593196587529     
 Born           1   1.3721659914213489E-002
 Born           2   3.0099409082902208E-005
 energy          19             (0.62767764419830752,0.21887554243217161)
 Born           0   286.15160284432568     
 Born           1   1.4605911344139338E-002
 Born           2   3.2603339468984213E-005
 energy          20             (0.62767764419830752,0.17907998926268587)
 Born           0   256.69937152901366     
 Born           1   1.5613889470267249E-002
 Born           2   3.5398729459731784E-005
 energy          21             (0.62767764419830752,0.13928443609320013)
 Born           0   222.45096166827167     
 Born           1   1.6716428144407693E-002
 Born           2   3.8399583716555705E-005
 energy          22        (0.62767764419830752,9.94888829237143696E-002)
 Born           0   222.98753176603131     
 Born           1   1.7836787275620412E-002
 Born           2   4.1398362792874578E-005
 energy          23        (0.62767764419830752,5.96933297542286273E-002)
 Born           0   223.69796978959812     
 Born           1   1.8833320894552925E-002
 Born           2   4.4024254506834990E-005
 energy          24        (0.62767764419830752,1.98977765847428746E-002)
 Born           0   224.58860830792935     
 Born           1   1.9511429649273344E-002
 Born           2   4.5776639939488380E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70397913
          p =  0.73224566
          d =  9.56596808
          ns  -0.00247491
          -------------------
          TOT 10.99971795

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

 Sum of valence charges of atoms (local summation)   10.999717953730675     

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

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

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


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

  Atom    1 charge in wigner seitz cell = 28.999718

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.000282

                old E Fermi   0.6276776442 Delta E_F =  -0.46542459E-04
                new E FERMI   0.6277241867  DOS(E_F) =     6.059978
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.000282    -0.007554
 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.    25.803481522  VAV INT.   -18.525792653  VMT ZERO     0.717957096
===============================================================================

 MIXSTR   5.0000000000000003E-002
      rms-error for atom  1 :v+ + v- =  6.9898D-05
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.4249D-06
-------------------------------------------------------------------------------

      ITERATION   8 average rms-error : v+ + v- =  6.9982D-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 = -1466.12919851 p =  -426.18944967

       valence  contribution :  s =     0.14997621 p =     0.25607364
                                d =     4.04696469
                                ns     -0.00080892
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1887.86644256
                                   band energy per atom :    4.4522056193

     coulomb  contribution :   0   1421.09505330  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00024740
     --------------------------------------------------------------------
     tot. coulomb contribution :   1421.09480590

     ex.-cor. contribution :   0   -130.06703767  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00122399
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06581368

     eff. pot. contribution     :  -2708.05895809
     total double counting contribution                 :  -1417.02996587
                                   sum of band energies :    4.4522056193
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89640842
                                eV  :           -44965.75955369
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
