# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200220210526
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.139517581822906E-002)
 Born           0   1207.63776298562     
 Born           1  2.875796052125914E-002
 Born           2  4.632041912423410E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   1204.65773078572     
 Born           1  2.852702263755390E-002
 Born           2  4.584538121202345E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.247173696368171)
 Born           0   1198.54445006087     
 Born           1  2.805623003339725E-002
 Born           2  4.489764684836990E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.490773320750327,0.278568872186400)
 Born           0   1190.23709004574     
 Born           1  2.785596207955049E-002
 Born           2  4.457858727082017E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.452137209813597,0.278568872186400)
 Born           0   1165.12471196668     
 Born           1  2.775733952231477E-002
 Born           2  4.472980734959370E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.385638611187170,0.278568872186400)
 Born           0   1123.65035680495     
 Born           1  2.764462869918190E-002
 Born           2  4.510914879339910E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.296193280345219,0.278568872186400)
 Born           0   1071.30746098589     
 Born           1  2.762014746314461E-002
 Born           2  4.589320689633819E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.190432907123015,0.278568872186400)
 Born           0   1014.27194217462     
 Born           1  2.780748915223875E-002
 Born           2  4.730900183974075E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-7.620070863927864E-002,0.278568872186400)
 Born           0   957.464904139911     
 Born           1  2.830068802279221E-002
 Born           2  4.955106309511933E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (3.803148984445756E-002,0.278568872186400)
 Born           0   901.634490076661     
 Born           1  2.903494355681749E-002
 Born           2  5.253259558983489E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (0.143791863066662,0.278568872186400)
 Born           0   840.662598895618     
 Born           1  2.956987475604122E-002
 Born           2  5.540203293898881E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (0.233237193908613,0.278568872186400)
 Born           0   767.441343813396     
 Born           1  2.916416057518787E-002
 Born           2  5.651599870601516E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (0.299735792535039,0.278568872186400)
 Born           0   692.210393094207     
 Born           1  2.772412714526664E-002
 Born           2  5.525054700699965E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (0.338371903471770,0.278568872186400)
 Born           0   640.744457277077     
 Born           1  2.630253391905766E-002
 Born           2  5.334452789739956E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (0.369851540917770,0.278568872186400)
 Born           0   596.379532318849     
 Born           1  2.483833605143164E-002
 Born           2  5.113694594838845E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (0.446180170033507,0.278568872186400)
 Born           0   491.589930758423     
 Born           1  2.050871091788947E-002
 Born           2  4.391247202246913E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (0.520849835986616,0.278568872186400)
 Born           0   410.580332226561     
 Born           1  1.604407641789671E-002
 Born           2  3.583548970217409E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (0.537608352721443,0.258671095601657)
 Born           0   386.329237946496     
 Born           1  1.553285379792587E-002
 Born           2  3.550993433774769E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (0.537608352721443,0.218875542432172)
 Born           0   361.666665105676     
 Born           1  1.653806090560020E-002
 Born           2  3.878547481893879E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (0.537608352721443,0.179079989262686)
 Born           0   329.013044827207     
 Born           1  1.774668415856238E-002
 Born           2  4.260564011015674E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (0.537608352721443,0.139284436093200)
 Born           0   285.326450507879     
 Born           1  1.914889224543169E-002
 Born           2  4.691726343025884E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (0.537608352721443,9.948888292371437E-002)
 Born           0   250.740942172884     
 Born           1  2.066320089877193E-002
 Born           2  5.146225102725784E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (0.537608352721443,5.969332975422863E-002)
 Born           0   251.886878312329     
 Born           1  2.208273402667546E-002
 Born           2  5.563313145411293E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.537608352721443,1.989777658474287E-002)
 Born           0   253.316817165678     
 Born           1  2.306500659830549E-002
 Born           2  5.845429335393397E-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   -0.49077332    0.27856887
TBREF: GREF for energy:    5   -0.45213721    0.27856887
TBREF: GREF for energy:    6   -0.38563861    0.27856887
TBREF: GREF for energy:    7   -0.29619328    0.27856887
TBREF: GREF for energy:    8   -0.19043291    0.27856887
TBREF: GREF for energy:    9   -0.07620071    0.27856887
TBREF: GREF for energy:   10    0.03803149    0.27856887
TBREF: GREF for energy:   11    0.14379186    0.27856887
TBREF: GREF for energy:   12    0.23323719    0.27856887
TBREF: GREF for energy:   13    0.29973579    0.27856887
TBREF: GREF for energy:   14    0.33837190    0.27856887
TBREF: GREF for energy:   15    0.36985154    0.27856887
TBREF: GREF for energy:   16    0.44618017    0.27856887
TBREF: GREF for energy:   17    0.52084984    0.27856887
TBREF: GREF for energy:   18    0.53760835    0.25867110
TBREF: GREF for energy:   19    0.53760835    0.21887554
TBREF: GREF for energy:   20    0.53760835    0.17907999
TBREF: GREF for energy:   21    0.53760835    0.13928444
TBREF: GREF for energy:   22    0.53760835    0.09948888
TBREF: GREF for energy:   23    0.53760835    0.05969333
TBREF: GREF for energy:   24    0.53760835    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 =  -0.490773   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.452137   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.385639   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.296193   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.190433   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.076201   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.038031   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.143792   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.233237   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.299736   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.338372   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.369852   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.446180   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.520850   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.537608   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.537608   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.537608   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.537608   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.537608   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.537608   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.537608   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   1207.63776298562     
 Born           1  2.875796052125914E-002
 Born           2  4.632041912423410E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   1204.65773078572     
 Born           1  2.852702263755390E-002
 Born           2  4.584538121202345E-005
 energy           3 (-0.500000000000000,0.247173696368171)
 Born           0   1198.54445006087     
 Born           1  2.805623003339725E-002
 Born           2  4.489764684836990E-005
 energy           4 (-0.490773320750327,0.278568872186400)
 Born           0   1190.23709004574     
 Born           1  2.785596207955049E-002
 Born           2  4.457858727082017E-005
 energy           5 (-0.452137209813597,0.278568872186400)
 Born           0   1165.12471196668     
 Born           1  2.775733952231477E-002
 Born           2  4.472980734959370E-005
 energy           6 (-0.385638611187170,0.278568872186400)
 Born           0   1123.65035680495     
 Born           1  2.764462869918190E-002
 Born           2  4.510914879339910E-005
 energy           7 (-0.296193280345219,0.278568872186400)
 Born           0   1071.30746098589     
 Born           1  2.762014746314461E-002
 Born           2  4.589320689633819E-005
 energy           8 (-0.190432907123015,0.278568872186400)
 Born           0   1014.27194217462     
 Born           1  2.780748915223875E-002
 Born           2  4.730900183974075E-005
 energy           9 (-7.620070863927864E-002,0.278568872186400)
 Born           0   957.464904139911     
 Born           1  2.830068802279221E-002
 Born           2  4.955106309511933E-005
 energy          10 (3.803148984445756E-002,0.278568872186400)
 Born           0   901.634490076661     
 Born           1  2.903494355681749E-002
 Born           2  5.253259558983489E-005
 energy          11 (0.143791863066662,0.278568872186400)
 Born           0   840.662598895618     
 Born           1  2.956987475604122E-002
 Born           2  5.540203293898881E-005
 energy          12 (0.233237193908613,0.278568872186400)
 Born           0   767.441343813396     
 Born           1  2.916416057518787E-002
 Born           2  5.651599870601516E-005
 energy          13 (0.299735792535039,0.278568872186400)
 Born           0   692.210393094207     
 Born           1  2.772412714526664E-002
 Born           2  5.525054700699965E-005
 energy          14 (0.338371903471770,0.278568872186400)
 Born           0   640.744457277077     
 Born           1  2.630253391905766E-002
 Born           2  5.334452789739956E-005
 energy          15 (0.369851540917770,0.278568872186400)
 Born           0   596.379532318849     
 Born           1  2.483833605143164E-002
 Born           2  5.113694594838845E-005
 energy          16 (0.446180170033507,0.278568872186400)
 Born           0   491.589930758423     
 Born           1  2.050871091788947E-002
 Born           2  4.391247202246913E-005
 energy          17 (0.520849835986616,0.278568872186400)
 Born           0   410.580332226561     
 Born           1  1.604407641789671E-002
 Born           2  3.583548970217409E-005
 energy          18 (0.537608352721443,0.258671095601657)
 Born           0   386.329237946496     
 Born           1  1.553285379792587E-002
 Born           2  3.550993433774769E-005
 energy          19 (0.537608352721443,0.218875542432172)
 Born           0   361.666665105676     
 Born           1  1.653806090560020E-002
 Born           2  3.878547481893879E-005
 energy          20 (0.537608352721443,0.179079989262686)
 Born           0   329.013044827207     
 Born           1  1.774668415856238E-002
 Born           2  4.260564011015674E-005
 energy          21 (0.537608352721443,0.139284436093200)
 Born           0   285.326450507879     
 Born           1  1.914889224543169E-002
 Born           2  4.691726343025884E-005
 energy          22 (0.537608352721443,9.948888292371437E-002)
 Born           0   250.740942172884     
 Born           1  2.066320089877193E-002
 Born           2  5.146225102725784E-005
 energy          23 (0.537608352721443,5.969332975422863E-002)
 Born           0   251.886878312329     
 Born           1  2.208273402667546E-002
 Born           2  5.563313145411293E-005
 energy          24 (0.537608352721443,1.989777658474287E-002)
 Born           0   253.316817165678     
 Born           1  2.306500659830549E-002
 Born           2  5.845429335393397E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.71503158
          p =  0.67197394
          d =  9.61516091
          ns  -0.00230520
          -------------------
          TOT 10.99986124
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.9998612438476     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


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

  Atom    1 charge in wigner seitz cell = 28.999861
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.000139
 
                old E Fermi   0.5376083527 Delta E_F =  -0.19746678E-04
                new E FERMI   0.5376280994  DOS(E_F) =     7.026810
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.000139    -0.006545
 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.    45.878941439  VAV INT.   -32.359769604  VMT ZERO     0.705329473
===============================================================================

 MIXSTR  5.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  2.7166D-05
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.7895D-06
-------------------------------------------------------------------------------

      ITERATION   8 average rms-error : v+ + v- =  2.7225D-05
-------------------------------------------------------------------------------
                    mixing factor used :     5.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.51986568 p =  -426.95424803

       valence  contribution :  s =     0.13171754 p =     0.20279518
                                d =     3.49142213
                                ns     -0.00062674
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1889.64880560
                                   band energy per atom :    3.8253081118

     coulomb  contribution :   0   1411.28411650  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00020199
     --------------------------------------------------------------------
     tot. coulomb contribution :   1411.28391451

     ex.-cor. contribution :   0   -129.98746204  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00106651
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -129.98639553

     eff. pot. contribution     :  -2696.52777435
     total double counting contribution                 :  -1415.23025537
                                   sum of band energies :    3.8253081118
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.87906096
                                eV  :           -44965.52352766
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
