# serial: JuKKR_v3.1-131-g02ea1f7e_intel_20200220210506
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,3.139517581822906E-002)
 Born           0   1210.52988881835     
 Born           1  3.166495081523732E-002
 Born           2  5.428273443784167E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.139284436093200)
 Born           0   1207.42533093936     
 Born           1  3.140972531621596E-002
 Born           2  5.372123824973688E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.247173696368171)
 Born           0   1201.06186340098     
 Born           1  3.089193799036817E-002
 Born           2  5.260336951011699E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.490881509545296,0.278568872186400)
 Born           0   1192.74859104712     
 Born           1  3.066789731778857E-002
 Born           2  5.222039531183302E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.452698432053366,0.278568872186400)
 Born           0   1167.97303127446     
 Born           1  3.054119608326407E-002
 Born           2  5.236697474000110E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.386979572600467,0.278568872186400)
 Born           0   1127.04619209568     
 Born           1  3.038350236317675E-002
 Born           2  5.275404243694869E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.298583046241424,0.278568872186400)
 Born           0   1075.37383926470     
 Born           1  3.030519270078012E-002
 Born           2  5.358336571839116E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.194062781949507,0.278568872186400)
 Born           0   1019.02476995099     
 Born           1  3.043797800056236E-002
 Born           2  5.511113713601256E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-8.117003003871648E-002,0.278568872186400)
 Born           0   962.804484711600     
 Born           1  3.087874637106098E-002
 Born           2  5.754969120300750E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (3.172272187207372E-002,0.278568872186400)
 Born           0   907.368171947462     
 Born           1  3.155151369973425E-002
 Born           2  6.078269959150616E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (0.136242986163991,0.278568872186400)
 Born           0   846.637636410686     
 Born           1  3.198588787886089E-002
 Born           2  6.383203736793550E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (0.224639512523034,0.278568872186400)
 Born           0   773.750072160815     
 Born           1  3.141801857843816E-002
 Born           2  6.487187290726643E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (0.290358371975933,0.278568872186400)
 Born           0   698.999453940826     
 Born           1  2.978938068729227E-002
 Born           2  6.327229704420542E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (0.328541449467863,0.278568872186400)
 Born           0   647.862057155162     
 Born           1  2.823009346080119E-002
 Born           2  6.102993344740878E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (0.359912898118894,0.278568872186400)
 Born           0   603.348598277587     
 Born           1  2.662605027503438E-002
 Born           2  5.844680953365691E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (0.436241527234631,0.278568872186400)
 Born           0   497.515588049534     
 Born           1  2.189953554799801E-002
 Born           2  5.002769760398640E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (0.510911193187741,0.278568872186400)
 Born           0   415.396897612542     
 Born           1  1.705697526555640E-002
 Born           2  4.066120654402989E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (0.527669709922567,0.258671095601657)
 Born           0   390.895373327024     
 Born           1  1.646064865344484E-002
 Born           2  4.022664054203313E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (0.527669709922567,0.218875542432172)
 Born           0   366.118218576109     
 Born           1  1.745016040588419E-002
 Born           2  4.389354027390693E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (0.527669709922567,0.179079989262686)
 Born           0   333.235029543149     
 Born           1  1.864902630190388E-002
 Born           2  4.818286825811227E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (0.527669709922567,0.139284436093200)
 Born           0   289.118981695623     
 Born           1  2.005019484995623E-002
 Born           2  5.303789476421105E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (0.527669709922567,9.948888292371437E-002)
 Born           0   254.529319662620     
 Born           1  2.157348987532426E-002
 Born           2  5.816835316371381E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (0.527669709922567,5.969332975422863E-002)
 Born           0   255.831132118884     
 Born           1  2.300882162807089E-002
 Born           2  6.288278510186172E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (0.527669709922567,1.989777658474287E-002)
 Born           0   257.434796788298     
 Born           1  2.400400032884320E-002
 Born           2  6.606496209528843E-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   -0.49088151    0.27856887
TBREF: GREF for energy:    5   -0.45269843    0.27856887
TBREF: GREF for energy:    6   -0.38697957    0.27856887
TBREF: GREF for energy:    7   -0.29858305    0.27856887
TBREF: GREF for energy:    8   -0.19406278    0.27856887
TBREF: GREF for energy:    9   -0.08117003    0.27856887
TBREF: GREF for energy:   10    0.03172272    0.27856887
TBREF: GREF for energy:   11    0.13624299    0.27856887
TBREF: GREF for energy:   12    0.22463951    0.27856887
TBREF: GREF for energy:   13    0.29035837    0.27856887
TBREF: GREF for energy:   14    0.32854145    0.27856887
TBREF: GREF for energy:   15    0.35991290    0.27856887
TBREF: GREF for energy:   16    0.43624153    0.27856887
TBREF: GREF for energy:   17    0.51091119    0.27856887
TBREF: GREF for energy:   18    0.52766971    0.25867110
TBREF: GREF for energy:   19    0.52766971    0.21887554
TBREF: GREF for energy:   20    0.52766971    0.17907999
TBREF: GREF for energy:   21    0.52766971    0.13928444
TBREF: GREF for energy:   22    0.52766971    0.09948888
TBREF: GREF for energy:   23    0.52766971    0.05969333
TBREF: GREF for energy:   24    0.52766971    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 =  -0.490882   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.452698   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.386980   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.298583   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.194063   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.081170   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =   0.031723   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =   0.136243   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =   0.224640   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =   0.290358   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =   0.328541   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =   0.359913   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =   0.436242   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =   0.510911   0.278569 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =   0.527670   0.258671 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =   0.527670   0.218876 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =   0.527670   0.179080 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =   0.527670   0.139284 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  22 ENERGY =   0.527670   0.099489 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  23 ENERGY =   0.527670   0.059693 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  24 ENERGY =   0.527670   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   1210.52988881835     
 Born           1  3.166495081523732E-002
 Born           2  5.428273443784167E-005
 energy           2 (-0.500000000000000,0.139284436093200)
 Born           0   1207.42533093936     
 Born           1  3.140972531621596E-002
 Born           2  5.372123824973688E-005
 energy           3 (-0.500000000000000,0.247173696368171)
 Born           0   1201.06186340098     
 Born           1  3.089193799036817E-002
 Born           2  5.260336951011699E-005
 energy           4 (-0.490881509545296,0.278568872186400)
 Born           0   1192.74859104712     
 Born           1  3.066789731778857E-002
 Born           2  5.222039531183302E-005
 energy           5 (-0.452698432053366,0.278568872186400)
 Born           0   1167.97303127446     
 Born           1  3.054119608326407E-002
 Born           2  5.236697474000110E-005
 energy           6 (-0.386979572600467,0.278568872186400)
 Born           0   1127.04619209568     
 Born           1  3.038350236317675E-002
 Born           2  5.275404243694869E-005
 energy           7 (-0.298583046241424,0.278568872186400)
 Born           0   1075.37383926470     
 Born           1  3.030519270078012E-002
 Born           2  5.358336571839116E-005
 energy           8 (-0.194062781949507,0.278568872186400)
 Born           0   1019.02476995099     
 Born           1  3.043797800056236E-002
 Born           2  5.511113713601256E-005
 energy           9 (-8.117003003871648E-002,0.278568872186400)
 Born           0   962.804484711600     
 Born           1  3.087874637106098E-002
 Born           2  5.754969120300750E-005
 energy          10 (3.172272187207372E-002,0.278568872186400)
 Born           0   907.368171947462     
 Born           1  3.155151369973425E-002
 Born           2  6.078269959150616E-005
 energy          11 (0.136242986163991,0.278568872186400)
 Born           0   846.637636410686     
 Born           1  3.198588787886089E-002
 Born           2  6.383203736793550E-005
 energy          12 (0.224639512523034,0.278568872186400)
 Born           0   773.750072160815     
 Born           1  3.141801857843816E-002
 Born           2  6.487187290726643E-005
 energy          13 (0.290358371975933,0.278568872186400)
 Born           0   698.999453940826     
 Born           1  2.978938068729227E-002
 Born           2  6.327229704420542E-005
 energy          14 (0.328541449467863,0.278568872186400)
 Born           0   647.862057155162     
 Born           1  2.823009346080119E-002
 Born           2  6.102993344740878E-005
 energy          15 (0.359912898118894,0.278568872186400)
 Born           0   603.348598277587     
 Born           1  2.662605027503438E-002
 Born           2  5.844680953365691E-005
 energy          16 (0.436241527234631,0.278568872186400)
 Born           0   497.515588049534     
 Born           1  2.189953554799801E-002
 Born           2  5.002769760398640E-005
 energy          17 (0.510911193187741,0.278568872186400)
 Born           0   415.396897612542     
 Born           1  1.705697526555640E-002
 Born           2  4.066120654402989E-005
 energy          18 (0.527669709922567,0.258671095601657)
 Born           0   390.895373327024     
 Born           1  1.646064865344484E-002
 Born           2  4.022664054203313E-005
 energy          19 (0.527669709922567,0.218875542432172)
 Born           0   366.118218576109     
 Born           1  1.745016040588419E-002
 Born           2  4.389354027390693E-005
 energy          20 (0.527669709922567,0.179079989262686)
 Born           0   333.235029543149     
 Born           1  1.864902630190388E-002
 Born           2  4.818286825811227E-005
 energy          21 (0.527669709922567,0.139284436093200)
 Born           0   289.118981695623     
 Born           1  2.005019484995623E-002
 Born           2  5.303789476421105E-005
 energy          22 (0.527669709922567,9.948888292371437E-002)
 Born           0   254.529319662620     
 Born           1  2.157348987532426E-002
 Born           2  5.816835316371381E-005
 energy          23 (0.527669709922567,5.969332975422863E-002)
 Born           0   255.831132118884     
 Born           1  2.300882162807089E-002
 Born           2  6.288278510186172E-005
 energy          24 (0.527669709922567,1.989777658474287E-002)
 Born           0   257.434796788298     
 Born           1  2.400400032884320E-002
 Born           2  6.606496209528843E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.71567034
          p =  0.67091661
          d =  9.61386949
          ns  -0.00256434
          -------------------
          TOT 10.99789211
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.9978921074911     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


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

  Atom    1 charge in wigner seitz cell = 28.997892
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   8 charge neutrality in unit cell =    -0.002108
 
                old E Fermi   0.5276697099 Delta E_F =  -0.29541384E-03
                new E FERMI   0.5279651238  DOS(E_F) =     7.135388
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.002108    -0.006522
 ICC in VMADELBLK           0
                         ------------------------------

===============================================================================
 in espcb:           1           0           1           1
 in espcb:           2           0           1           1
 in espcb:           3           0           1           1
 in espcb:           4           1           1           1
 in espcb:           5           1           1           1
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
  VOL INT.    45.878941439  VAV INT.   -32.355501238  VMT ZERO     0.705236438
===============================================================================

 MIXSTR  3.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  6.1064D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  5.3955D-03
-------------------------------------------------------------------------------

      ITERATION   8 average rms-error : v+ + v- =  8.1486D-03
-------------------------------------------------------------------------------
                    mixing factor used :     3.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1466.73776184 p =  -427.14131803

       valence  contribution :  s =     0.12622585 p =     0.19622312
                                d =     3.40365119
                                ns     -0.00065324
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1890.15363296
                                   band energy per atom :    3.7254469166

     coulomb  contribution :   0   1411.34129164  1      0.00000000
                               2      0.00000000  3     -0.00000000
                               4     -0.00022054
     --------------------------------------------------------------------
     tot. coulomb contribution :   1411.34107110

     ex.-cor. contribution :   0   -129.99301086  1     -0.00000000
                               2     -0.00000000  3     -0.00000000
                               4      0.00118657
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -129.99182429

     eff. pot. contribution     :  -2696.07477864
     total double counting contribution                 :  -1414.72553183
                                   sum of band energies :    3.7254469166
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.87916479
                                eV  :           -44965.52494030
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.500000 (Ry)        Fermi energy =     0.527965 (Ry)
     E max =     0.527965 (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
 
===============================================================================
