# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120843
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   984.51440514541832     
 Born           1   2.2674442201425581E-002
 Born           2   3.5062742018606258E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   982.17109215454138     
 Born           1   2.2507647591235733E-002
 Born           2   3.4737259316976525E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   977.27249498200149     
 Born           1   2.2164967290799073E-002
 Born           2   3.4090815155831297E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48945776594674478,0.27856887218640025)
 Born           0   970.68293071077062     
 Born           1   2.2032077466908745E-002
 Born           2   3.3899094353722123E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44531285601970055,0.27856887218640025)
 Born           0   951.02605266545038     
 Born           1   2.2023616494517739E-002
 Born           2   3.4125253347706227E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.36933277998550823,0.27856887218640025)
 Born           0   918.78819000436624     
 Born           1   2.2068276220584930E-002
 Born           2   3.4631255041197214E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.26713418965951291,0.27856887218640025)
 Born           0   878.65334546160125     
 Born           1   2.2265526643005840E-002
 Born           2   3.5588692250119585E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.14629433190596519,0.27856887218640025)
 Born           0   835.95620421229273     
 Born           1   2.2747028363963175E-002
 Born           2   3.7239473428961074E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-1.57747223859825980E-002,0.27856887218640025)
 Born           0   794.83335346234219     
 Born           1   2.3634951294383501E-002
 Born           2   3.9836139155589811E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10              (0.11474488713400000,0.27856887218640025)
 Born           0   754.58638882061962     
 Born           1   2.4891537038505999E-002
 Born           2   4.3375934712795768E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.23558474488754763,0.27856887218640025)
 Born           0   704.86571734015376     
 Born           1   2.5974970380019242E-002
 Born           2   4.6907291906808353E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.33778333521354303,0.27856887218640025)
 Born           0   632.89617973950430     
 Born           1   2.5811319363645228E-002
 Born           2   4.8258234781282575E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.41376341124773541,0.27856887218640025)
 Born           0   552.61025245905432     
 Born           1   2.4223310390281656E-002
 Born           2   4.6624833259220059E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.45790832117477953,0.27856887218640025)
 Born           0   498.26084258151485     
 Born           1   2.2623412289910050E-002
 Born           2   4.4350754815520940E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.49070351342436191,0.27856887218640025)
 Born           0   457.13422181271471     
 Born           1   2.1174121103794002E-002
 Born           2   4.2109736057849057E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.56703214254009870,0.27856887218640025)
 Born           0   370.22254434637955     
 Born           1   1.7363535081034592E-002
 Born           2   3.5799355826761631E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.64170180849320846,0.27856887218640025)
 Born           0   308.67620573339178     
 Born           1   1.3701869315849675E-002
 Born           2   2.9380268495409567E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.65846032522803477,0.25867109560165735)
 Born           0   288.97267250426256     
 Born           1   1.3324237440342817E-002
 Born           2   2.9086893686196331E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.65846032522803477,0.21887554243217161)
 Born           0   266.49932137316824     
 Born           1   1.4167709864306823E-002
 Born           2   3.1424099521562611E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.65846032522803477,0.17907998926268587)
 Born           0   238.13387580198793     
 Born           1   1.5117325864903794E-002
 Born           2   3.4005371655785138E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.65846032522803477,0.13928443609320013)
 Born           0   213.56165896845783     
 Born           1   1.6142416341339214E-002
 Born           2   3.6743979879468287E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.65846032522803477,9.94888829237143696E-002)
 Born           0   213.96890626413395     
 Born           1   1.7170959620774359E-002
 Born           2   3.9449270995077969E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.65846032522803477,5.96933297542286273E-002)
 Born           0   214.52614829888520     
 Born           1   1.8077558907257419E-002
 Born           2   4.1798387832767958E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.65846032522803477,1.98977765847428746E-002)
 Born           0   215.23801584685637     
 Born           1   1.8696104254265582E-002
 Born           2   4.3370365729514185E-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   -0.48945777    0.27856887
TBREF: GREF for energy:    5   -0.44531286    0.27856887
TBREF: GREF for energy:    6   -0.36933278    0.27856887
TBREF: GREF for energy:    7   -0.26713419    0.27856887
TBREF: GREF for energy:    8   -0.14629433    0.27856887
TBREF: GREF for energy:    9   -0.01577472    0.27856887
TBREF: GREF for energy:   10    0.11474489    0.27856887
TBREF: GREF for energy:   11    0.23558474    0.27856887
TBREF: GREF for energy:   12    0.33778334    0.27856887
TBREF: GREF for energy:   13    0.41376341    0.27856887
TBREF: GREF for energy:   14    0.45790832    0.27856887
TBREF: GREF for energy:   15    0.49070351    0.27856887
TBREF: GREF for energy:   16    0.56703214    0.27856887
TBREF: GREF for energy:   17    0.64170181    0.27856887
TBREF: GREF for energy:   18    0.65846033    0.25867110
TBREF: GREF for energy:   19    0.65846033    0.21887554
TBREF: GREF for energy:   20    0.65846033    0.17907999
TBREF: GREF for energy:   21    0.65846033    0.13928444
TBREF: GREF for energy:   22    0.65846033    0.09948888
TBREF: GREF for energy:   23    0.65846033    0.05969333
TBREF: GREF for energy:   24    0.65846033    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 =  -0.489458   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.445313   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.369333   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.267134   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.146294   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.015775   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.114745   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.235585   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.337783   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.413763   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.457908   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.490704   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.567032   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.641702   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.658460   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.658460   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.658460   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.658460   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.658460   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.658460   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.658460   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   984.51440514541832     
 Born           1   2.2674442201425581E-002
 Born           2   3.5062742018606258E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   982.17109215454138     
 Born           1   2.2507647591235733E-002
 Born           2   3.4737259316976525E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   977.27249498200149     
 Born           1   2.2164967290799073E-002
 Born           2   3.4090815155831297E-005
 energy           4            (-0.48945776594674478,0.27856887218640025)
 Born           0   970.68293071077062     
 Born           1   2.2032077466908745E-002
 Born           2   3.3899094353722123E-005
 energy           5            (-0.44531285601970055,0.27856887218640025)
 Born           0   951.02605266545038     
 Born           1   2.2023616494517739E-002
 Born           2   3.4125253347706227E-005
 energy           6            (-0.36933277998550823,0.27856887218640025)
 Born           0   918.78819000436624     
 Born           1   2.2068276220584930E-002
 Born           2   3.4631255041197214E-005
 energy           7            (-0.26713418965951291,0.27856887218640025)
 Born           0   878.65334546160125     
 Born           1   2.2265526643005840E-002
 Born           2   3.5588692250119585E-005
 energy           8            (-0.14629433190596519,0.27856887218640025)
 Born           0   835.95620421229273     
 Born           1   2.2747028363963175E-002
 Born           2   3.7239473428961074E-005
 energy           9       (-1.57747223859825980E-002,0.27856887218640025)
 Born           0   794.83335346234219     
 Born           1   2.3634951294383501E-002
 Born           2   3.9836139155589811E-005
 energy          10             (0.11474488713400000,0.27856887218640025)
 Born           0   754.58638882061962     
 Born           1   2.4891537038505999E-002
 Born           2   4.3375934712795768E-005
 energy          11             (0.23558474488754763,0.27856887218640025)
 Born           0   704.86571734015376     
 Born           1   2.5974970380019242E-002
 Born           2   4.6907291906808353E-005
 energy          12             (0.33778333521354303,0.27856887218640025)
 Born           0   632.89617973950430     
 Born           1   2.5811319363645228E-002
 Born           2   4.8258234781282575E-005
 energy          13             (0.41376341124773541,0.27856887218640025)
 Born           0   552.61025245905432     
 Born           1   2.4223310390281656E-002
 Born           2   4.6624833259220059E-005
 energy          14             (0.45790832117477953,0.27856887218640025)
 Born           0   498.26084258151485     
 Born           1   2.2623412289910050E-002
 Born           2   4.4350754815520940E-005
 energy          15             (0.49070351342436191,0.27856887218640025)
 Born           0   457.13422181271471     
 Born           1   2.1174121103794002E-002
 Born           2   4.2109736057849057E-005
 energy          16             (0.56703214254009870,0.27856887218640025)
 Born           0   370.22254434637955     
 Born           1   1.7363535081034592E-002
 Born           2   3.5799355826761631E-005
 energy          17             (0.64170180849320846,0.27856887218640025)
 Born           0   308.67620573339178     
 Born           1   1.3701869315849675E-002
 Born           2   2.9380268495409567E-005
 energy          18             (0.65846032522803477,0.25867109560165735)
 Born           0   288.97267250426256     
 Born           1   1.3324237440342817E-002
 Born           2   2.9086893686196331E-005
 energy          19             (0.65846032522803477,0.21887554243217161)
 Born           0   266.49932137316824     
 Born           1   1.4167709864306823E-002
 Born           2   3.1424099521562611E-005
 energy          20             (0.65846032522803477,0.17907998926268587)
 Born           0   238.13387580198793     
 Born           1   1.5117325864903794E-002
 Born           2   3.4005371655785138E-005
 energy          21             (0.65846032522803477,0.13928443609320013)
 Born           0   213.56165896845783     
 Born           1   1.6142416341339214E-002
 Born           2   3.6743979879468287E-005
 energy          22        (0.65846032522803477,9.94888829237143696E-002)
 Born           0   213.96890626413395     
 Born           1   1.7170959620774359E-002
 Born           2   3.9449270995077969E-005
 energy          23        (0.65846032522803477,5.96933297542286273E-002)
 Born           0   214.52614829888520     
 Born           1   1.8077558907257419E-002
 Born           2   4.1798387832767958E-005
 energy          24        (0.65846032522803477,1.98977765847428746E-002)
 Born           0   215.23801584685637     
 Born           1   1.8696104254265582E-002
 Born           2   4.3370365729514185E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70107175
          p =  0.74715826
          d =  9.55192656
          ns  -0.00251135
          -------------------
          TOT 10.99764522

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

 Sum of valence charges of atoms (local summation)   10.997645219628204     

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

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

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


*******************************************************************************
                   ****** ITERATION :   7 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.997645

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   7 charge neutrality in unit cell =    -0.002355

                old E Fermi   0.6584603252 Delta E_F =  -0.40179753E-03
                new E FERMI   0.6588621228  DOS(E_F) =     5.860614
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.002355    -0.007834
 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.   -16.397054104  VMT ZERO     0.724976462
===============================================================================

 MIXSTR   5.0000000000000003E-002
      rms-error for atom  1 :v+ + v- =  2.9452D-04
      rms-error non spherical contribution for atom   1 :v+ + v- =  1.5074D-05
-------------------------------------------------------------------------------

      ITERATION   7 average rms-error : v+ + v- =  2.9490D-04
-------------------------------------------------------------------------------
                    mixing factor used :     5.00D-02
===============================================================================

 GENERALIZED ANDERSON METHOD USED 
 Iteration index (read in):   7
      AMJ , ---> J=2,  6
           9.75D-03 -4.31D-01 -5.53D-02 -3.29D-01 -4.32D-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 = -1465.98387955 p =  -425.90424608

       valence  contribution :  s =     0.16003805 p =     0.27514478
                                d =     4.25245972
                                ns     -0.00087480
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1887.20135789
                                   band energy per atom :    4.6867677406

     coulomb  contribution :   0   1422.72620828  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00025993
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.72594835

     ex.-cor. contribution :   0   -130.08969687  1     -0.00000000
                               2      0.00000000  3     -0.00000000
                               4      0.00126410
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.08843277

     eff. pot. contribution     :  -2710.33430666
     total double counting contribution                 :  -1417.69679108
                                   sum of band energies :    4.6867677406
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89814897
                                eV  :           -44965.78323525
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

     E min =    -0.500000 (Ry)        Fermi energy =     0.658862 (Ry)
     E max =     0.658862 (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

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