# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200220210506
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.139517581822906E-002)
 Born           0   998.327828907360     
 Born           1  2.554333420131370E-002
 Born           2  4.268651228516771E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   995.970164841221     
 Born           1  2.536446787762613E-002
 Born           2  4.231126888099093E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.247173696368171)
 Born           0   991.044469660875     
 Born           1  2.499576295681845E-002
 Born           2  4.155487054455382E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.489503787963769,0.278568872186400)
 Born           0   984.301681605534     
 Born           1  2.484324482245611E-002
 Born           2  4.131755880212413E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.445551592198250,0.278568872186400)
 Born           0   964.050290457926     
 Born           1  2.479418368353049E-002
 Born           2  4.153106716678736E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.369903206423926,0.278568872186400)
 Born           0   930.826113388301     
 Born           1  2.477258724416558E-002
 Born           2  4.203322425521125E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.268150763018976,0.278568872186400)
 Born           0   889.432906737929     
 Born           1  2.488800855012233E-002
 Born           2  4.302650983230557E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.147838430452462,0.278568872186400)
 Born           0   845.340202686607     
 Born           1  2.528313370993593E-002
 Born           2  4.479264546723961E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-1.788860297876355E-002,0.278568872186400)
 Born           0   802.828883404452     
 Born           1  2.608717865356066E-002
 Born           2  4.761997814162714E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (0.112061224494934,0.278568872186400)
 Born           0   761.424882155861     
 Born           1  2.725698930677229E-002
 Born           2  5.149708873113411E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (0.232373557061449,0.278568872186400)
 Born           0   711.214333710656     
 Born           1  2.822581413565340E-002
 Born           2  5.533629932483452E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (0.334126000466399,0.278568872186400)
 Born           0   639.667937239664     
 Born           1  2.789105739268173E-002
 Born           2  5.669076664922445E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (0.409774386240723,0.278568872186400)
 Born           0   559.876915744637     
 Born           1  2.609267357304620E-002
 Born           2  5.466776706382324E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (0.453726582006241,0.278568872186400)
 Born           0   505.514053064644     
 Born           1  2.432891124131057E-002
 Born           2  5.195799411843380E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (0.486475752238800,0.278568872186400)
 Born           0   463.993340010565     
 Born           1  2.273480282735053E-002
 Born           2  4.929045535099591E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (0.562804381354537,0.278568872186400)
 Born           0   375.274782884737     
 Born           1  1.854687455019140E-002
 Born           2  4.176580609138668E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (0.637474047307647,0.278568872186400)
 Born           0   311.643441227218     
 Born           1  1.453203070373869E-002
 Born           2  3.410340979526517E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (0.654232564042473,0.258671095601657)
 Born           0   291.533408189698     
 Born           1  1.407551393353774E-002
 Born           2  3.370627486585045E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (0.654232564042473,0.218875542432172)
 Born           0   269.047997613618     
 Born           1  1.490874403758560E-002
 Born           2  3.640519977764148E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (0.654232564042473,0.179079989262686)
 Born           0   240.534872603509     
 Born           1  1.585790882556657E-002
 Born           2  3.940544118437448E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (0.654232564042473,0.139284436093200)
 Born           0   211.665233778554     
 Born           1  1.689489096923061E-002
 Born           2  4.261111481724279E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (0.654232564042473,9.948888292371437E-002)
 Born           0   212.026365725933     
 Born           1  1.794794062715396E-002
 Born           2  4.580121408718292E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (0.654232564042473,5.969332975422863E-002)
 Born           0   212.539631973084     
 Born           1  1.888695973425339E-002
 Born           2  4.859088012439641E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.654232564042473,1.989777658474287E-002)
 Born           0   213.209829242639     
 Born           1  1.953490626450996E-002
 Born           2  5.046806658239810E-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   -0.48950379    0.27856887
TBREF: GREF for energy:    5   -0.44555159    0.27856887
TBREF: GREF for energy:    6   -0.36990321    0.27856887
TBREF: GREF for energy:    7   -0.26815076    0.27856887
TBREF: GREF for energy:    8   -0.14783843    0.27856887
TBREF: GREF for energy:    9   -0.01788860    0.27856887
TBREF: GREF for energy:   10    0.11206122    0.27856887
TBREF: GREF for energy:   11    0.23237356    0.27856887
TBREF: GREF for energy:   12    0.33412600    0.27856887
TBREF: GREF for energy:   13    0.40977439    0.27856887
TBREF: GREF for energy:   14    0.45372658    0.27856887
TBREF: GREF for energy:   15    0.48647575    0.27856887
TBREF: GREF for energy:   16    0.56280438    0.27856887
TBREF: GREF for energy:   17    0.63747405    0.27856887
TBREF: GREF for energy:   18    0.65423256    0.25867110
TBREF: GREF for energy:   19    0.65423256    0.21887554
TBREF: GREF for energy:   20    0.65423256    0.17907999
TBREF: GREF for energy:   21    0.65423256    0.13928444
TBREF: GREF for energy:   22    0.65423256    0.09948888
TBREF: GREF for energy:   23    0.65423256    0.05969333
TBREF: GREF for energy:   24    0.65423256    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 =  -0.489504   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.445552   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.369903   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.268151   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.147838   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.017889   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.112061   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.232374   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.334126   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.409774   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.453727   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.486476   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.562804   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.637474   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.654233   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.654233   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.654233   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.654233   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.654233   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.654233   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.654233   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   998.327828907360     
 Born           1  2.554333420131370E-002
 Born           2  4.268651228516771E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   995.970164841221     
 Born           1  2.536446787762613E-002
 Born           2  4.231126888099093E-005
 energy           3 (-0.500000000000000,0.247173696368171)
 Born           0   991.044469660875     
 Born           1  2.499576295681845E-002
 Born           2  4.155487054455382E-005
 energy           4 (-0.489503787963769,0.278568872186400)
 Born           0   984.301681605534     
 Born           1  2.484324482245611E-002
 Born           2  4.131755880212413E-005
 energy           5 (-0.445551592198250,0.278568872186400)
 Born           0   964.050290457926     
 Born           1  2.479418368353049E-002
 Born           2  4.153106716678736E-005
 energy           6 (-0.369903206423926,0.278568872186400)
 Born           0   930.826113388301     
 Born           1  2.477258724416558E-002
 Born           2  4.203322425521125E-005
 energy           7 (-0.268150763018976,0.278568872186400)
 Born           0   889.432906737929     
 Born           1  2.488800855012233E-002
 Born           2  4.302650983230557E-005
 energy           8 (-0.147838430452462,0.278568872186400)
 Born           0   845.340202686607     
 Born           1  2.528313370993593E-002
 Born           2  4.479264546723961E-005
 energy           9 (-1.788860297876355E-002,0.278568872186400)
 Born           0   802.828883404452     
 Born           1  2.608717865356066E-002
 Born           2  4.761997814162714E-005
 energy          10 (0.112061224494934,0.278568872186400)
 Born           0   761.424882155861     
 Born           1  2.725698930677229E-002
 Born           2  5.149708873113411E-005
 energy          11 (0.232373557061449,0.278568872186400)
 Born           0   711.214333710656     
 Born           1  2.822581413565340E-002
 Born           2  5.533629932483452E-005
 energy          12 (0.334126000466399,0.278568872186400)
 Born           0   639.667937239664     
 Born           1  2.789105739268173E-002
 Born           2  5.669076664922445E-005
 energy          13 (0.409774386240723,0.278568872186400)
 Born           0   559.876915744637     
 Born           1  2.609267357304620E-002
 Born           2  5.466776706382324E-005
 energy          14 (0.453726582006241,0.278568872186400)
 Born           0   505.514053064644     
 Born           1  2.432891124131057E-002
 Born           2  5.195799411843380E-005
 energy          15 (0.486475752238800,0.278568872186400)
 Born           0   463.993340010565     
 Born           1  2.273480282735053E-002
 Born           2  4.929045535099591E-005
 energy          16 (0.562804381354537,0.278568872186400)
 Born           0   375.274782884737     
 Born           1  1.854687455019140E-002
 Born           2  4.176580609138668E-005
 energy          17 (0.637474047307647,0.278568872186400)
 Born           0   311.643441227218     
 Born           1  1.453203070373869E-002
 Born           2  3.410340979526517E-005
 energy          18 (0.654232564042473,0.258671095601657)
 Born           0   291.533408189698     
 Born           1  1.407551393353774E-002
 Born           2  3.370627486585045E-005
 energy          19 (0.654232564042473,0.218875542432172)
 Born           0   269.047997613618     
 Born           1  1.490874403758560E-002
 Born           2  3.640519977764148E-005
 energy          20 (0.654232564042473,0.179079989262686)
 Born           0   240.534872603509     
 Born           1  1.585790882556657E-002
 Born           2  3.940544118437448E-005
 energy          21 (0.654232564042473,0.139284436093200)
 Born           0   211.665233778554     
 Born           1  1.689489096923061E-002
 Born           2  4.261111481724279E-005
 energy          22 (0.654232564042473,9.948888292371437E-002)
 Born           0   212.026365725933     
 Born           1  1.794794062715396E-002
 Born           2  4.580121408718292E-005
 energy          23 (0.654232564042473,5.969332975422863E-002)
 Born           0   212.539631973084     
 Born           1  1.888695973425339E-002
 Born           2  4.859088012439641E-005
 energy          24 (0.654232564042473,1.989777658474287E-002)
 Born           0   213.209829242639     
 Born           1  1.953490626450996E-002
 Born           2  5.046806658239810E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.70260882
          p =  0.73933350
          d =  9.55874196
          ns  -0.00263814
          -------------------
          TOT 10.99804615
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.9980461466036     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :  17 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.998046
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  17 charge neutrality in unit cell =    -0.001954
 
                old E Fermi   0.6542325640 Delta E_F =  -0.32951973E-03
                new E FERMI   0.6545620838  DOS(E_F) =     5.929397
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.001954    -0.007668
 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.    30.663939835  VAV INT.   -22.751523316  VMT ZERO     0.741963474
===============================================================================

 MIXSTR  3.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  6.6627D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  4.0526D-03
-------------------------------------------------------------------------------

      ITERATION  17 average rms-error : v+ + v- =  7.7984D-03
-------------------------------------------------------------------------------
                    mixing factor used :     3.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.10990796 p =  -425.96947846

       valence  contribution :  s =     0.16331697 p =     0.27375503
                                d =     4.25409377
                                ns     -0.00089822
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1887.38911887
                                   band energy per atom :    4.6902675575

     coulomb  contribution :   0   1416.34538811  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00026542
     --------------------------------------------------------------------
     tot. coulomb contribution :   1416.34512269

     ex.-cor. contribution :   0   -130.08363868  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00131667
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08232201

     eff. pot. contribution     :  -2703.77127023
     total double counting contribution                 :  -1417.50846955
                                   sum of band energies :    4.6902675575
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89758842
                                eV  :           -44965.77560847
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
