# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110120810
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.50000000000000000,3.13951758182290583E-002)
 Born           0   986.80856120411045     
 Born           1   2.4053776265465253E-002
 Born           2   3.8983688099778833E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2             (-0.50000000000000000,0.13928443609320013)
 Born           0   984.37074601020981     
 Born           1   2.3876137365115728E-002
 Born           2   3.8620868524702495E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3             (-0.50000000000000000,0.24717369636817119)
 Born           0   979.27895263864957     
 Born           1   2.3511549566398046E-002
 Born           2   3.7897822785981111E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4             (-0.48957122505772216,0.27856887218640025)
 Born           0   972.68537969665590     
 Born           1   2.3367503189863401E-002
 Born           2   3.7678736824794586E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5             (-0.44590141767622932,0.27856887218640025)
 Born           0   953.29646484728949     
 Born           1   2.3346170372866865E-002
 Born           2   3.7911174125479874E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6             (-0.37073906508047388,0.27856887218640025)
 Born           0   921.49814667667761     
 Born           1   2.3370379398340045E-002
 Born           2   3.8437761624524209E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7             (-0.26964037076731179,0.27856887218640025)
 Born           0   881.90965220957912     
 Born           1   2.3543489301997522E-002
 Born           2   3.9445223972840653E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8             (-0.15010103269129099,0.27856887218640025)
 Born           0   839.78153709561684     
 Born           1   2.4000734437557614E-002
 Born           2   4.1194237179445645E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-2.09861196318922305E-002,0.27856887218640025)
 Born           0   799.14176745497025     
 Born           1   2.4863780687889848E-002
 Born           2   4.3950295540151133E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10              (0.10812879342750653,0.27856887218640025)
 Born           0   759.15606440306863     
 Born           1   2.6082819289912004E-002
 Born           2   4.7689147081991975E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11              (0.22766813150352727,0.27856887218640025)
 Born           0   709.40833553652112     
 Born           1   2.7088018351084001E-002
 Born           2   5.1353793872363038E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12              (0.32876682581668942,0.27856887218640025)
 Born           0   637.37632939795594     
 Born           1   2.6792050118368032E-002
 Born           2   5.2618140770360195E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13              (0.40392917841244491,0.27856887218640025)
 Born           0   557.24215157173899     
 Born           1   2.5063590045043264E-002
 Born           2   5.0701914499004153E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14              (0.44759898579393764,0.27856887218640025)
 Born           0   503.04039555099541     
 Born           1   2.3372502696691669E-002
 Born           2   4.8172049818707223E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15              (0.48028071893254265,0.27856887218640025)
 Born           0   461.69794710445996     
 Born           1   2.1842206512088277E-002
 Born           2   4.5686550018903641E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16              (0.55660934804827944,0.27856887218640025)
 Born           0   373.93617127714589     
 Born           1   1.7829785904158270E-002
 Born           2   3.8707139758818837E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17              (0.63127901400138919,0.27856887218640025)
 Born           0   311.74058598023851     
 Born           1   1.3998127148244614E-002
 Born           2   3.1644202736339487E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18              (0.64803753073621551,0.25867109560165735)
 Born           0   291.86347488572471     
 Born           1   1.3575628197916138E-002
 Born           2   3.1286132429733417E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19              (0.64803753073621551,0.21887554243217161)
 Born           0   269.22396741445755     
 Born           1   1.4393971760874449E-002
 Born           2   3.3774644763202537E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20              (0.64803753073621551,0.17907998926268587)
 Born           0   240.61985923987265     
 Born           1   1.5318756012721285E-002
 Born           2   3.6525529890932301E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21              (0.64803753073621551,0.13928443609320013)
 Born           0   216.41382818183720     
 Born           1   1.6320149350159789E-002
 Born           2   3.9445362100989790E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22         (0.64803753073621551,9.94888829237143696E-002)
 Born           0   216.91213170512859     
 Born           1   1.7327063598028832E-002
 Born           2   4.2328648121287289E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23         (0.64803753073621551,5.96933297542286273E-002)
 Born           0   217.56868768429675     
 Born           1   1.8215122859122468E-002
 Born           2   4.4827752982804570E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24         (0.64803753073621551,1.98977765847428746E-002)
 Born           0   218.38873767765534     
 Born           1   1.8819516463059294E-002
 Born           2   4.6490794586736608E-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   -0.48957123    0.27856887
TBREF: GREF for energy:    5   -0.44590142    0.27856887
TBREF: GREF for energy:    6   -0.37073907    0.27856887
TBREF: GREF for energy:    7   -0.26964037    0.27856887
TBREF: GREF for energy:    8   -0.15010103    0.27856887
TBREF: GREF for energy:    9   -0.02098612    0.27856887
TBREF: GREF for energy:   10    0.10812879    0.27856887
TBREF: GREF for energy:   11    0.22766813    0.27856887
TBREF: GREF for energy:   12    0.32876683    0.27856887
TBREF: GREF for energy:   13    0.40392918    0.27856887
TBREF: GREF for energy:   14    0.44759899    0.27856887
TBREF: GREF for energy:   15    0.48028072    0.27856887
TBREF: GREF for energy:   16    0.55660935    0.27856887
TBREF: GREF for energy:   17    0.63127901    0.27856887
TBREF: GREF for energy:   18    0.64803753    0.25867110
TBREF: GREF for energy:   19    0.64803753    0.21887554
TBREF: GREF for energy:   20    0.64803753    0.17907999
TBREF: GREF for energy:   21    0.64803753    0.13928444
TBREF: GREF for energy:   22    0.64803753    0.09948888
TBREF: GREF for energy:   23    0.64803753    0.05969333
TBREF: GREF for energy:   24    0.64803753    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 =  -0.489571   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.445901   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.370739   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.269640   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.150101   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.020986   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.108129   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.227668   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.328767   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.403929   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.447599   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.480281   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.556609   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.631279   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.648038   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.648038   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.648038   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.648038   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.648038   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.648038   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.648038   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   986.80856120411045     
 Born           1   2.4053776265465253E-002
 Born           2   3.8983688099778833E-005
 energy           2            (-0.50000000000000000,0.13928443609320013)
 Born           0   984.37074601020981     
 Born           1   2.3876137365115728E-002
 Born           2   3.8620868524702495E-005
 energy           3            (-0.50000000000000000,0.24717369636817119)
 Born           0   979.27895263864957     
 Born           1   2.3511549566398046E-002
 Born           2   3.7897822785981111E-005
 energy           4            (-0.48957122505772216,0.27856887218640025)
 Born           0   972.68537969665590     
 Born           1   2.3367503189863401E-002
 Born           2   3.7678736824794586E-005
 energy           5            (-0.44590141767622932,0.27856887218640025)
 Born           0   953.29646484728949     
 Born           1   2.3346170372866865E-002
 Born           2   3.7911174125479874E-005
 energy           6            (-0.37073906508047388,0.27856887218640025)
 Born           0   921.49814667667761     
 Born           1   2.3370379398340045E-002
 Born           2   3.8437761624524209E-005
 energy           7            (-0.26964037076731179,0.27856887218640025)
 Born           0   881.90965220957912     
 Born           1   2.3543489301997522E-002
 Born           2   3.9445223972840653E-005
 energy           8            (-0.15010103269129099,0.27856887218640025)
 Born           0   839.78153709561684     
 Born           1   2.4000734437557614E-002
 Born           2   4.1194237179445645E-005
 energy           9       (-2.09861196318922305E-002,0.27856887218640025)
 Born           0   799.14176745497025     
 Born           1   2.4863780687889848E-002
 Born           2   4.3950295540151133E-005
 energy          10             (0.10812879342750653,0.27856887218640025)
 Born           0   759.15606440306863     
 Born           1   2.6082819289912004E-002
 Born           2   4.7689147081991975E-005
 energy          11             (0.22766813150352727,0.27856887218640025)
 Born           0   709.40833553652112     
 Born           1   2.7088018351084001E-002
 Born           2   5.1353793872363038E-005
 energy          12             (0.32876682581668942,0.27856887218640025)
 Born           0   637.37632939795594     
 Born           1   2.6792050118368032E-002
 Born           2   5.2618140770360195E-005
 energy          13             (0.40392917841244491,0.27856887218640025)
 Born           0   557.24215157173899     
 Born           1   2.5063590045043264E-002
 Born           2   5.0701914499004153E-005
 energy          14             (0.44759898579393764,0.27856887218640025)
 Born           0   503.04039555099541     
 Born           1   2.3372502696691669E-002
 Born           2   4.8172049818707223E-005
 energy          15             (0.48028071893254265,0.27856887218640025)
 Born           0   461.69794710445996     
 Born           1   2.1842206512088277E-002
 Born           2   4.5686550018903641E-005
 energy          16             (0.55660934804827944,0.27856887218640025)
 Born           0   373.93617127714589     
 Born           1   1.7829785904158270E-002
 Born           2   3.8707139758818837E-005
 energy          17             (0.63127901400138919,0.27856887218640025)
 Born           0   311.74058598023851     
 Born           1   1.3998127148244614E-002
 Born           2   3.1644202736339487E-005
 energy          18             (0.64803753073621551,0.25867109560165735)
 Born           0   291.86347488572471     
 Born           1   1.3575628197916138E-002
 Born           2   3.1286132429733417E-005
 energy          19             (0.64803753073621551,0.21887554243217161)
 Born           0   269.22396741445755     
 Born           1   1.4393971760874449E-002
 Born           2   3.3774644763202537E-005
 energy          20             (0.64803753073621551,0.17907998926268587)
 Born           0   240.61985923987265     
 Born           1   1.5318756012721285E-002
 Born           2   3.6525529890932301E-005
 energy          21             (0.64803753073621551,0.13928443609320013)
 Born           0   216.41382818183720     
 Born           1   1.6320149350159789E-002
 Born           2   3.9445362100989790E-005
 energy          22        (0.64803753073621551,9.94888829237143696E-002)
 Born           0   216.91213170512859     
 Born           1   1.7327063598028832E-002
 Born           2   4.2328648121287289E-005
 energy          23        (0.64803753073621551,5.96933297542286273E-002)
 Born           0   217.56868768429675     
 Born           1   1.8215122859122468E-002
 Born           2   4.4827752982804570E-005
 energy          24        (0.64803753073621551,1.98977765847428746E-002)
 Born           0   218.38873767765534     
 Born           1   1.8819516463059294E-002
 Born           2   4.6490794586736608E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.70179311
          p =  0.74609500
          d =  9.55289350
          ns  -0.00273189
          -------------------
          TOT 10.99804972

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

 Sum of valence charges of atoms (local summation)   10.998049718781141     

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

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

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


*******************************************************************************
                   ****** ITERATION :  14 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.998050

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  14 charge neutrality in unit cell =    -0.001950

                old E Fermi   0.6480375307 Delta E_F =  -0.33149655E-03
                new E FERMI   0.6483690273  DOS(E_F) =     5.883262
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.001950    -0.007806
 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.   -16.390467133  VMT ZERO     0.724685227
===============================================================================

 MIXSTR   2.9999999999999999E-002
      rms-error for atom  1 :v+ + v- =  6.6975D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  4.5604D-03
-------------------------------------------------------------------------------

      ITERATION  14 average rms-error : v+ + v- =  8.1027D-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 = -1466.18044593 p =  -426.09183058

       valence  contribution :  s =     0.15308332 p =     0.26740074
                                d =     4.15430886
                                ns     -0.00089431
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1887.69837790
                                   band energy per atom :    4.5738986157

     coulomb  contribution :   0   1422.82731472  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00027847
     --------------------------------------------------------------------
     tot. coulomb contribution :   1422.82703625

     ex.-cor. contribution :   0   -130.09592707  1      0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00137589
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.09455118

     eff. pot. contribution     :  -2709.93234157
     total double counting contribution                 :  -1417.19985650
                                   sum of band energies :    4.5738986157
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.89823440
                                eV  :           -44965.78439760
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

     E min =    -0.500000 (Ry)        Fermi energy =     0.648369 (Ry)
     E max =     0.648369 (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

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