# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200220210339
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.139517581822906E-002)
 Born           0   818.636330975810     
 Born           1  2.104467007352346E-002
 Born           2  3.506263560247529E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   816.859500545066     
 Born           1  2.091866748205385E-002
 Born           2  3.479819262945725E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.247173696368171)
 Born           0   813.088125617780     
 Born           1  2.065856109803173E-002
 Born           2  3.427043429669639E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.487787369506836,0.278568872186400)
 Born           0   807.681326906186     
 Born           1  2.055518655283104E-002
 Born           2  3.412179446431962E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.436647784636158,0.278568872186400)
 Born           0   791.323117565682     
 Born           1  2.054611353687649E-002
 Born           2  3.435501348543514E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.348628813632419,0.278568872186400)
 Born           0   764.746075254420     
 Born           1  2.059523688299794E-002
 Born           2  3.489230189786632E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.230237055844776,0.278568872186400)
 Born           0   732.286411966676     
 Born           1  2.081488272357957E-002
 Born           2  3.594445590304414E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-9.025035813577377E-002,0.278568872186400)
 Born           0   699.014380284909     
 Born           1  2.136393725867789E-002
 Born           2  3.782914067389591E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (6.094982914212266E-002,0.278568872186400)
 Born           0   668.922696068695     
 Born           1  2.241233256984364E-002
 Born           2  4.092601100660068E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (0.212150016420019,0.278568872186400)
 Born           0   640.311280659431     
 Born           1  2.395336383307882E-002
 Born           2  4.533105089068806E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (0.352136714129021,0.278568872186400)
 Born           0   597.677098820751     
 Born           1  2.525480078951156E-002
 Born           2  4.968808847426735E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (0.470528471916664,0.278568872186400)
 Born           0   520.835373854456     
 Born           1  2.471916378722324E-002
 Born           2  5.054238707464719E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (0.558547442920403,0.278568872186400)
 Born           0   431.632506430173     
 Born           1  2.231629315234166E-002
 Born           2  4.714545990366566E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (0.609687027791081,0.278568872186400)
 Born           0   374.520945180639     
 Born           1  2.019687598200811E-002
 Born           2  4.356518947462456E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (0.644152616480573,0.278568872186400)
 Born           0   337.625842781566     
 Born           1  1.860258513451965E-002
 Born           2  4.072660706896382E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (0.720481245596309,0.278568872186400)
 Born           0   268.723277219890     
 Born           1  1.500756732032109E-002
 Born           2  3.404321389668631E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (0.795150911549419,0.278568872186400)
 Born           0   223.534252048336     
 Born           1  1.183160109190622E-002
 Born           2  2.789552838436695E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (0.811909428284245,0.258671095601657)
 Born           0   207.989761873545     
 Born           1  1.145135954103088E-002
 Born           2  2.746476534087288E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (0.811909428284245,0.218875542432172)
 Born           0   188.818884887211     
 Born           1  1.201027621483925E-002
 Born           2  2.922870771368176E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (0.811909428284245,0.179079989262686)
 Born           0   174.539938047560     
 Born           1  1.261244215795748E-002
 Born           2  3.109050320888170E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (0.811909428284245,0.139284436093200)
 Born           0   174.421222053025     
 Born           1  1.323349030998435E-002
 Born           2  3.297386403160599E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (0.811909428284245,9.948888292371437E-002)
 Born           0   174.378734775925     
 Born           1  1.383170806446875E-002
 Born           2  3.475406209532853E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (0.811909428284245,5.969332975422863E-002)
 Born           0   174.413337905764     
 Born           1  1.434753531287372E-002
 Born           2  3.625777771813044E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.811909428284245,1.989777658474287E-002)
 Born           0   174.525822691890     
 Born           1  1.471149626818660E-002
 Born           2  3.728679174363672E-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   -0.48778737    0.27856887
TBREF: GREF for energy:    5   -0.43664778    0.27856887
TBREF: GREF for energy:    6   -0.34862881    0.27856887
TBREF: GREF for energy:    7   -0.23023706    0.27856887
TBREF: GREF for energy:    8   -0.09025036    0.27856887
TBREF: GREF for energy:    9    0.06094983    0.27856887
TBREF: GREF for energy:   10    0.21215002    0.27856887
TBREF: GREF for energy:   11    0.35213671    0.27856887
TBREF: GREF for energy:   12    0.47052847    0.27856887
TBREF: GREF for energy:   13    0.55854744    0.27856887
TBREF: GREF for energy:   14    0.60968703    0.27856887
TBREF: GREF for energy:   15    0.64415262    0.27856887
TBREF: GREF for energy:   16    0.72048125    0.27856887
TBREF: GREF for energy:   17    0.79515091    0.27856887
TBREF: GREF for energy:   18    0.81190943    0.25867110
TBREF: GREF for energy:   19    0.81190943    0.21887554
TBREF: GREF for energy:   20    0.81190943    0.17907999
TBREF: GREF for energy:   21    0.81190943    0.13928444
TBREF: GREF for energy:   22    0.81190943    0.09948888
TBREF: GREF for energy:   23    0.81190943    0.05969333
TBREF: GREF for energy:   24    0.81190943    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 =  -0.487787   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.436648   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.348629   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.230237   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.090250   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =   0.060950   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.212150   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.352137   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.470528   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.558547   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.609687   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.644153   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.720481   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.795151   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.811909   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.811909   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.811909   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.811909   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.811909   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.811909   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.811909   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   818.636330975810     
 Born           1  2.104467007352346E-002
 Born           2  3.506263560247529E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   816.859500545066     
 Born           1  2.091866748205385E-002
 Born           2  3.479819262945725E-005
 energy           3 (-0.500000000000000,0.247173696368171)
 Born           0   813.088125617780     
 Born           1  2.065856109803173E-002
 Born           2  3.427043429669639E-005
 energy           4 (-0.487787369506836,0.278568872186400)
 Born           0   807.681326906186     
 Born           1  2.055518655283104E-002
 Born           2  3.412179446431962E-005
 energy           5 (-0.436647784636158,0.278568872186400)
 Born           0   791.323117565682     
 Born           1  2.054611353687649E-002
 Born           2  3.435501348543514E-005
 energy           6 (-0.348628813632419,0.278568872186400)
 Born           0   764.746075254420     
 Born           1  2.059523688299794E-002
 Born           2  3.489230189786632E-005
 energy           7 (-0.230237055844776,0.278568872186400)
 Born           0   732.286411966676     
 Born           1  2.081488272357957E-002
 Born           2  3.594445590304414E-005
 energy           8 (-9.025035813577377E-002,0.278568872186400)
 Born           0   699.014380284909     
 Born           1  2.136393725867789E-002
 Born           2  3.782914067389591E-005
 energy           9 (6.094982914212266E-002,0.278568872186400)
 Born           0   668.922696068695     
 Born           1  2.241233256984364E-002
 Born           2  4.092601100660068E-005
 energy          10 (0.212150016420019,0.278568872186400)
 Born           0   640.311280659431     
 Born           1  2.395336383307882E-002
 Born           2  4.533105089068806E-005
 energy          11 (0.352136714129021,0.278568872186400)
 Born           0   597.677098820751     
 Born           1  2.525480078951156E-002
 Born           2  4.968808847426735E-005
 energy          12 (0.470528471916664,0.278568872186400)
 Born           0   520.835373854456     
 Born           1  2.471916378722324E-002
 Born           2  5.054238707464719E-005
 energy          13 (0.558547442920403,0.278568872186400)
 Born           0   431.632506430173     
 Born           1  2.231629315234166E-002
 Born           2  4.714545990366566E-005
 energy          14 (0.609687027791081,0.278568872186400)
 Born           0   374.520945180639     
 Born           1  2.019687598200811E-002
 Born           2  4.356518947462456E-005
 energy          15 (0.644152616480573,0.278568872186400)
 Born           0   337.625842781566     
 Born           1  1.860258513451965E-002
 Born           2  4.072660706896382E-005
 energy          16 (0.720481245596309,0.278568872186400)
 Born           0   268.723277219890     
 Born           1  1.500756732032109E-002
 Born           2  3.404321389668631E-005
 energy          17 (0.795150911549419,0.278568872186400)
 Born           0   223.534252048336     
 Born           1  1.183160109190622E-002
 Born           2  2.789552838436695E-005
 energy          18 (0.811909428284245,0.258671095601657)
 Born           0   207.989761873545     
 Born           1  1.145135954103088E-002
 Born           2  2.746476534087288E-005
 energy          19 (0.811909428284245,0.218875542432172)
 Born           0   188.818884887211     
 Born           1  1.201027621483925E-002
 Born           2  2.922870771368176E-005
 energy          20 (0.811909428284245,0.179079989262686)
 Born           0   174.539938047560     
 Born           1  1.261244215795748E-002
 Born           2  3.109050320888170E-005
 energy          21 (0.811909428284245,0.139284436093200)
 Born           0   174.421222053025     
 Born           1  1.323349030998435E-002
 Born           2  3.297386403160599E-005
 energy          22 (0.811909428284245,9.948888292371437E-002)
 Born           0   174.378734775925     
 Born           1  1.383170806446875E-002
 Born           2  3.475406209532853E-005
 energy          23 (0.811909428284245,5.969332975422863E-002)
 Born           0   174.413337905764     
 Born           1  1.434753531287372E-002
 Born           2  3.625777771813044E-005
 energy          24 (0.811909428284245,1.989777658474287E-002)
 Born           0   174.525822691890     
 Born           1  1.471149626818660E-002
 Born           2  3.728679174363672E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.69094215
          p =  0.80486524
          d =  9.50315489
          ns  -0.00291832
          -------------------
          TOT 10.99604395
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.9960439513990     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :  79 OUT OF  80 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.996044
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION  79 charge neutrality in unit cell =    -0.003956
 
                old E Fermi   0.8119094283 Delta E_F =  -0.80115202E-03
                new E FERMI   0.8127105803  DOS(E_F) =     4.937950
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.003956    -0.009005
 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.    18.624468223  VAV INT.   -14.552969466  VMT ZERO     0.781389798
===============================================================================

 MIXSTR  3.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  1.6131D-02
      rms-error non spherical contribution for atom   1 :v+ + v- =  6.9688D-03
-------------------------------------------------------------------------------

      ITERATION  79 average rms-error : v+ + v- =  1.7572D-02
-------------------------------------------------------------------------------
                    mixing factor used :     3.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1465.49255704 p =  -424.61490764

       valence  contribution :  s =     0.20976896 p =     0.37262583
                                d =     5.24808162
                                ns     -0.00127157
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1884.27825984
                                   band energy per atom :    5.8292048394

     coulomb  contribution :   0   1423.28765969  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00034419
     --------------------------------------------------------------------
     tot. coulomb contribution :   1423.28731550

     ex.-cor. contribution :   0   -130.22722030  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00158305
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.22563725

     eff. pot. contribution     :  -2713.67204363
     total double counting contribution                 :  -1420.61036538
                                   sum of band energies :    5.8292048394
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.88862522
                                eV  :           -44965.65365699
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.500000 (Ry)        Fermi energy =     0.812711 (Ry)
     E max =     0.812711 (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
 
===============================================================================
