# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120816
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   1030.1815522817315     
 Born           1   2.5304444766935996E-002
 Born           2   4.1358020025080823E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   1027.5840881757235     
 Born           1   2.5112419203689666E-002
 Born           2   4.0962987614920202E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   1022.1801631309856     
 Born           1   2.4718373735386996E-002
 Born           2   4.0172825006044398E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48990946331575935,0.27856887218640025)
 Born           0   1015.2651927668119     
 Born           1   2.4560289148413288E-002
 Born           2   3.9926991034946168E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44765600633585168,0.27856887218640025)
 Born           0   994.98169981955493     
 Born           1   2.4524715943879383E-002
 Born           2   4.0150479035669557E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.37493140729721863,0.27856887218640025)
 Born           0   961.65488175342898     
 Born           1   2.4523914840165070E-002
 Born           2   4.0662290674715117E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.27711166438952728,0.27856887218640025)
 Born           0   920.01227655783612     
 Born           1   2.4661106069248782E-002
 Born           2   4.1649361287269680E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.16144936630157264,0.27856887218640025)
 Born           0   875.40447987376683     
 Born           1   2.5068513979218728E-002
 Born           2   4.3367319159054728E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-3.65220595067211606E-002,0.27856887218640025)
 Born           0   831.94365778067447     
 Born           1   2.5859522828667728E-002
 Born           2   4.6065155681336773E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10         (8.84052472881303314E-002,0.27856887218640025)
 Born           0   789.06187478643062     
 Born           1   2.6975906707528547E-002
 Born           2   4.9694814229163546E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.20406754537608490,0.27856887218640025)
 Born           0   737.38265104663844     
 Born           1   2.7873616919241739E-002
 Born           2   5.3227679343148403E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.30188728828377631,0.27856887218640025)
 Born           0   665.83614916283921     
 Born           1   2.7552591854806834E-002
 Born           2   5.4486388921391281E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.37461188732240941,0.27856887218640025)
 Born           0   587.46088718505337     
 Born           1   2.5891393262138320E-002
 Born           2   5.2720120059614943E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.41686534430231698,0.27856887218640025)
 Born           0   534.10938251036737     
 Born           1   2.4257013585969659E-002
 Born           2   5.0310194922418122E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.44920883918288479,0.27856887218640025)
 Born           0   492.01978417465108     
 Born           1   2.2725691598868916E-002
 Born           2   4.7839881839114955E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.52553746829862158,0.27856887218640025)
 Born           0   400.13944970462848     
 Born           1   1.8586558877834943E-002
 Born           2   4.0637798058727885E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.60020713425173133,0.27856887218640025)
 Born           0   333.68990192362776     
 Born           1   1.4565189872699412E-002
 Born           2   3.3184955619653714E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.61696565098655765,0.25867109560165735)
 Born           0   312.79673311578568     
 Born           1   1.4117040872058992E-002
 Born           2   3.2824223076821490E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.61696565098655765,0.21887554243217161)
 Born           0   289.55074959760401     
 Born           1   1.4983266997452900E-002
 Born           2   3.5534827202083702E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.61696565098655765,0.17907998926268587)
 Born           0   259.84264818012730     
 Born           1   1.5975908188791424E-002
 Born           2   3.8567409521747810E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.61696565098655765,0.13928443609320013)
 Born           0   225.58095627477419     
 Born           1   1.7066935034885069E-002
 Born           2   4.1829033125818964E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.61696565098655765,9.94888829237143696E-002)
 Born           0   226.22071324120427     
 Born           1   1.8180078703130459E-002
 Born           2   4.5092661507140861E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.61696565098655765,5.96933297542286273E-002)
 Born           0   227.04431605525212     
 Born           1   1.9172728668160978E-002
 Born           2   4.7950392035506631E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.61696565098655765,1.98977765847428746E-002)
 Born           0   228.05893033172256     
 Born           1   1.9847832326936522E-002
 Born           2   4.9850510127763997E-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   -0.48990946    0.27856887
TBREF: GREF for energy:    5   -0.44765601    0.27856887
TBREF: GREF for energy:    6   -0.37493141    0.27856887
TBREF: GREF for energy:    7   -0.27711166    0.27856887
TBREF: GREF for energy:    8   -0.16144937    0.27856887
TBREF: GREF for energy:    9   -0.03652206    0.27856887
TBREF: GREF for energy:   10    0.08840525    0.27856887
TBREF: GREF for energy:   11    0.20406755    0.27856887
TBREF: GREF for energy:   12    0.30188729    0.27856887
TBREF: GREF for energy:   13    0.37461189    0.27856887
TBREF: GREF for energy:   14    0.41686534    0.27856887
TBREF: GREF for energy:   15    0.44920884    0.27856887
TBREF: GREF for energy:   16    0.52553747    0.27856887
TBREF: GREF for energy:   17    0.60020713    0.27856887
TBREF: GREF for energy:   18    0.61696565    0.25867110
TBREF: GREF for energy:   19    0.61696565    0.21887554
TBREF: GREF for energy:   20    0.61696565    0.17907999
TBREF: GREF for energy:   21    0.61696565    0.13928444
TBREF: GREF for energy:   22    0.61696565    0.09948888
TBREF: GREF for energy:   23    0.61696565    0.05969333
TBREF: GREF for energy:   24    0.61696565    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 =  -0.489909   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.447656   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.374931   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.277112   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.161449   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.036522   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.088405   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.204068   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.301887   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.374612   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.416865   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.449209   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.525537   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.600207   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.616966   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.616966   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.616966   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.616966   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.616966   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.616966   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.616966   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   1030.1815522817315     
 Born           1   2.5304444766935996E-002
 Born           2   4.1358020025080823E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   1027.5840881757235     
 Born           1   2.5112419203689666E-002
 Born           2   4.0962987614920202E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   1022.1801631309856     
 Born           1   2.4718373735386996E-002
 Born           2   4.0172825006044398E-005
 energy           4            (-0.48990946331575935,0.27856887218640025)
 Born           0   1015.2651927668119     
 Born           1   2.4560289148413288E-002
 Born           2   3.9926991034946168E-005
 energy           5            (-0.44765600633585168,0.27856887218640025)
 Born           0   994.98169981955493     
 Born           1   2.4524715943879383E-002
 Born           2   4.0150479035669557E-005
 energy           6            (-0.37493140729721863,0.27856887218640025)
 Born           0   961.65488175342898     
 Born           1   2.4523914840165070E-002
 Born           2   4.0662290674715117E-005
 energy           7            (-0.27711166438952728,0.27856887218640025)
 Born           0   920.01227655783612     
 Born           1   2.4661106069248782E-002
 Born           2   4.1649361287269680E-005
 energy           8            (-0.16144936630157264,0.27856887218640025)
 Born           0   875.40447987376683     
 Born           1   2.5068513979218728E-002
 Born           2   4.3367319159054728E-005
 energy           9       (-3.65220595067211606E-002,0.27856887218640025)
 Born           0   831.94365778067447     
 Born           1   2.5859522828667728E-002
 Born           2   4.6065155681336773E-005
 energy          10        (8.84052472881303314E-002,0.27856887218640025)
 Born           0   789.06187478643062     
 Born           1   2.6975906707528547E-002
 Born           2   4.9694814229163546E-005
 energy          11             (0.20406754537608490,0.27856887218640025)
 Born           0   737.38265104663844     
 Born           1   2.7873616919241739E-002
 Born           2   5.3227679343148403E-005
 energy          12             (0.30188728828377631,0.27856887218640025)
 Born           0   665.83614916283921     
 Born           1   2.7552591854806834E-002
 Born           2   5.4486388921391281E-005
 energy          13             (0.37461188732240941,0.27856887218640025)
 Born           0   587.46088718505337     
 Born           1   2.5891393262138320E-002
 Born           2   5.2720120059614943E-005
 energy          14             (0.41686534430231698,0.27856887218640025)
 Born           0   534.10938251036737     
 Born           1   2.4257013585969659E-002
 Born           2   5.0310194922418122E-005
 energy          15             (0.44920883918288479,0.27856887218640025)
 Born           0   492.01978417465108     
 Born           1   2.2725691598868916E-002
 Born           2   4.7839881839114955E-005
 energy          16             (0.52553746829862158,0.27856887218640025)
 Born           0   400.13944970462848     
 Born           1   1.8586558877834943E-002
 Born           2   4.0637798058727885E-005
 energy          17             (0.60020713425173133,0.27856887218640025)
 Born           0   333.68990192362776     
 Born           1   1.4565189872699412E-002
 Born           2   3.3184955619653714E-005
 energy          18             (0.61696565098655765,0.25867109560165735)
 Born           0   312.79673311578568     
 Born           1   1.4117040872058992E-002
 Born           2   3.2824223076821490E-005
 energy          19             (0.61696565098655765,0.21887554243217161)
 Born           0   289.55074959760401     
 Born           1   1.4983266997452900E-002
 Born           2   3.5534827202083702E-005
 energy          20             (0.61696565098655765,0.17907998926268587)
 Born           0   259.84264818012730     
 Born           1   1.5975908188791424E-002
 Born           2   3.8567409521747810E-005
 energy          21             (0.61696565098655765,0.13928443609320013)
 Born           0   225.58095627477419     
 Born           1   1.7066935034885069E-002
 Born           2   4.1829033125818964E-005
 energy          22        (0.61696565098655765,9.94888829237143696E-002)
 Born           0   226.22071324120427     
 Born           1   1.8180078703130459E-002
 Born           2   4.5092661507140861E-005
 energy          23        (0.61696565098655765,5.96933297542286273E-002)
 Born           0   227.04431605525212     
 Born           1   1.9172728668160978E-002
 Born           2   4.7950392035506631E-005
 energy          24        (0.61696565098655765,1.98977765847428746E-002)
 Born           0   228.05893033172256     
 Born           1   1.9847832326936522E-002
 Born           2   4.9850510127763997E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70451539
          p =  0.73107641
          d =  9.56511550
          ns  -0.00270851
          -------------------
          TOT 10.99799879

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

 Sum of valence charges of atoms (local summation)   10.997998792409534     

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

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

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


*******************************************************************************
                   ****** ITERATION :  12 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.997999

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  12 charge neutrality in unit cell =    -0.002001

                old E Fermi   0.6169656510 Delta E_F =  -0.32539398E-03
                new E FERMI   0.6172910450  DOS(E_F) =     6.150106
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.002001    -0.007529
 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.   -18.520772233  VMT ZERO     0.717762532
===============================================================================

 MIXSTR   2.9999999999999999E-002
      rms-error for atom  1 :v+ + v- =  6.5991D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  4.8484D-03
-------------------------------------------------------------------------------

      ITERATION  12 average rms-error : v+ + v- =  8.1887D-03
-------------------------------------------------------------------------------
                    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 = -1466.33182140 p =  -426.37466816

       valence  contribution :  s =     0.14429764 p =     0.24853254
                                d =     3.95286777
                                ns     -0.00083108
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1888.36162269
                                   band energy per atom :    4.3448668665

     coulomb  contribution :   0   1421.14358516  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00026632
     --------------------------------------------------------------------
     tot. coulomb contribution :   1421.14331884

     ex.-cor. contribution :   0   -130.07109255  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00134039
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.06975216

     eff. pot. contribution     :  -2707.60843345
     total double counting contribution                 :  -1416.53486677
                                   sum of band energies :    4.3448668665
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89648946
                                eV  :           -44965.76065629
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================

     E min =    -0.500000 (Ry)        Fermi energy =     0.617291 (Ry)
     E max =     0.617291 (Ry)        Temperature  =  1000.000000 (K )
     --------------------------------------------------------------
     GF integration rectangular contour ( ImE > 0 )
     Number of energy points :  24             poles = 7
                       contour: N1 = 3, N2 =  11, N3 = 3

===============================================================================
