# serial: kkrjm_v2.2-22-g4f8f5ff_openmp_20171208132839
 nth =          10
 atom:            1  NSRA:           2
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 nested omp? F
 energy:          38  (0.470509644904014,0.222855097749120)
 energy:          16  (-0.288681288140083,0.222855097749120)
 energy:          42  (0.483916458291875,0.111427548874560)
 energy:          34  (0.325204263921634,0.222855097749120)
 energy:          26  (0.139803017837827,0.222855097749120)
 energy:           6  (-0.583580820723562,0.222855097749120)
 energy:          11  (-0.475209100946888,0.222855097749120)
 energy:          30  (0.261720831006042,0.222855097749120)
 energy:          21  (-6.672834407012879E-002,0.222855097749120)
 energy:          39  (0.483916458291875,0.206936876481326)
 energy:          17  (-0.245542659291059,0.222855097749120)
 energy:          35  (0.330633726897388,0.222855097749120)
 energy:          12  (-0.442994020141237,0.222855097749120)
 energy:          31  (0.283599036809650,0.222855097749120)
 energy:           7  (-0.569669204802844,0.222855097749120)
 energy:          43  (0.483916458291875,7.959110633897150E-002)
 energy:          27  (0.174902662433111,0.222855097749120)
 energy:          22  (-2.254869841706614E-002,0.222855097749120)
 energy:           2  (-0.600000000000000,0.111427548874560)
 energy:          40  (0.483916458291875,0.175100433945737)
 energy:          18  (-0.201363013637997,0.222855097749120)
 energy:          36  (0.349711008848936,0.222855097749120)
 energy:           8  (-0.551690394517775,0.222855097749120)
 energy:           3  (-0.600000000000000,0.197738957094537)
 energy:          13  (-0.407894375545953,0.222855097749120)
 energy:          44  (0.483916458291875,4.775466380338290E-002)
 energy:          32  (0.301577847094719,0.222855097749120)
 energy:          28  (0.207117743238763,0.222855097749120)
 energy:          23  (2.058993043195720E-002,0.222855097749120)
 energy:          41  (0.483916458291875,0.143263991410149)
 energy:          19  (-0.156554844425738,0.222855097749120)
 energy:          37  (0.410773912141526,0.222855097749120)
 energy:           9  (-0.529812188714167,0.222855097749120)
 energy:           4  (-0.598725084605514,0.222855097749120)
 energy:          14  (-0.370237881809517,0.222855097749120)
 energy:          33  (0.315489463015437,0.222855097749120)
 energy:          45  (0.483916458291875,1.591822126779430E-002)
 energy:          29  (0.236147478957627,0.222855097749120)
 energy:          24  (6.228476897936192E-002,0.222855097749120)
 energy:          20  (-0.111536513282388,0.222855097749120)
 energy:          10  (-0.504238836665753,0.222855097749120)
 energy:           5  (-0.593295621629759,0.222855097749120)
 energy:          15  (-0.330376126687487,0.222855097749120)
 energy:          25  (0.102146524101392,0.222855097749120)
 nth =          10
 atom:            2  NSRA:           2
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 nested omp? F
 energy:          16  (-0.288681288140083,0.222855097749120)
 energy:          21  (-6.672834407012879E-002,0.222855097749120)
 energy:          11  (-0.475209100946888,0.222855097749120)
 energy:          26  (0.139803017837827,0.222855097749120)
 energy:          30  (0.261720831006042,0.222855097749120)
 energy:          42  (0.483916458291875,0.111427548874560)
 energy:           6  (-0.583580820723562,0.222855097749120)
 energy:          38  (0.470509644904014,0.222855097749120)
 energy:          34  (0.325204263921634,0.222855097749120)
 energy:          17  (-0.245542659291059,0.222855097749120)
 energy:          39  (0.483916458291875,0.206936876481326)
 energy:          12  (-0.442994020141237,0.222855097749120)
 energy:          43  (0.483916458291875,7.959110633897150E-002)
 energy:          27  (0.174902662433111,0.222855097749120)
 energy:          31  (0.283599036809650,0.222855097749120)
 energy:           7  (-0.569669204802844,0.222855097749120)
 energy:          35  (0.330633726897388,0.222855097749120)
 energy:          22  (-2.254869841706614E-002,0.222855097749120)
 energy:           2  (-0.600000000000000,0.111427548874560)
 energy:          18  (-0.201363013637997,0.222855097749120)
 energy:          40  (0.483916458291875,0.175100433945737)
 energy:           8  (-0.551690394517775,0.222855097749120)
 energy:          36  (0.349711008848936,0.222855097749120)
 energy:          13  (-0.407894375545953,0.222855097749120)
 energy:          32  (0.301577847094719,0.222855097749120)
 energy:          44  (0.483916458291875,4.775466380338290E-002)
 energy:          28  (0.207117743238763,0.222855097749120)
 energy:           3  (-0.600000000000000,0.197738957094537)
 energy:          23  (2.058993043195720E-002,0.222855097749120)
 energy:          41  (0.483916458291875,0.143263991410149)
 energy:          19  (-0.156554844425738,0.222855097749120)
 energy:          37  (0.410773912141526,0.222855097749120)
 energy:          14  (-0.370237881809517,0.222855097749120)
 energy:           9  (-0.529812188714167,0.222855097749120)
 energy:          33  (0.315489463015437,0.222855097749120)
 energy:          45  (0.483916458291875,1.591822126779430E-002)
 energy:          29  (0.236147478957627,0.222855097749120)
 energy:           4  (-0.598725084605514,0.222855097749120)
 energy:          24  (6.228476897936192E-002,0.222855097749120)
 energy:          20  (-0.111536513282388,0.222855097749120)
 energy:          15  (-0.330376126687487,0.222855097749120)
 energy:          10  (-0.504238836665753,0.222855097749120)
 energy:           5  (-0.593295621629759,0.222855097749120)
 energy:          25  (0.102146524101392,0.222855097749120)
 nth =          10
 atom:            3  NSRA:           2
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 nested omp? F
 energy:          21  (-6.672834407012879E-002,0.222855097749120)
 energy:           6  (-0.583580820723562,0.222855097749120)
 energy:          16  (-0.288681288140083,0.222855097749120)
 energy:          38  (0.470509644904014,0.222855097749120)
 energy:          34  (0.325204263921634,0.222855097749120)
 energy:          11  (-0.475209100946888,0.222855097749120)
 energy:          26  (0.139803017837827,0.222855097749120)
 energy:          30  (0.261720831006042,0.222855097749120)
 energy:          42  (0.483916458291875,0.111427548874560)
 energy:          39  (0.483916458291875,0.206936876481326)
 energy:          17  (-0.245542659291059,0.222855097749120)
 energy:          35  (0.330633726897388,0.222855097749120)
 energy:           7  (-0.569669204802844,0.222855097749120)
 energy:          31  (0.283599036809650,0.222855097749120)
 energy:          12  (-0.442994020141237,0.222855097749120)
 energy:          27  (0.174902662433111,0.222855097749120)
 energy:          43  (0.483916458291875,7.959110633897150E-002)
 energy:          22  (-2.254869841706614E-002,0.222855097749120)
 energy:           2  (-0.600000000000000,0.111427548874560)
 energy:          40  (0.483916458291875,0.175100433945737)
 energy:          18  (-0.201363013637997,0.222855097749120)
 energy:          36  (0.349711008848936,0.222855097749120)
 energy:           8  (-0.551690394517775,0.222855097749120)
 energy:          44  (0.483916458291875,4.775466380338290E-002)
 energy:          32  (0.301577847094719,0.222855097749120)
 energy:          13  (-0.407894375545953,0.222855097749120)
 energy:          28  (0.207117743238763,0.222855097749120)
 energy:          23  (2.058993043195720E-002,0.222855097749120)
 energy:           3  (-0.600000000000000,0.197738957094537)
 energy:          41  (0.483916458291875,0.143263991410149)
 energy:          19  (-0.156554844425738,0.222855097749120)
 energy:          37  (0.410773912141526,0.222855097749120)
 energy:           9  (-0.529812188714167,0.222855097749120)
 energy:          45  (0.483916458291875,1.591822126779430E-002)
 energy:          33  (0.315489463015437,0.222855097749120)
 energy:          14  (-0.370237881809517,0.222855097749120)
 energy:          29  (0.236147478957627,0.222855097749120)
 energy:          24  (6.228476897936192E-002,0.222855097749120)
 energy:           4  (-0.598725084605514,0.222855097749120)
 energy:          20  (-0.111536513282388,0.222855097749120)
 energy:          10  (-0.504238836665753,0.222855097749120)
 energy:          15  (-0.330376126687487,0.222855097749120)
 energy:          25  (0.102146524101392,0.222855097749120)
 energy:           5  (-0.593295621629759,0.222855097749120)
 nth =          10
 atom:            4  NSRA:           2
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 nested omp? F
 energy:           6  (-0.583580820723562,0.222855097749120)
 energy:          34  (0.325204263921634,0.222855097749120)
 energy:          38  (0.470509644904014,0.222855097749120)
 energy:          16  (-0.288681288140083,0.222855097749120)
 energy:          21  (-6.672834407012879E-002,0.222855097749120)
 energy:          26  (0.139803017837827,0.222855097749120)
 energy:          11  (-0.475209100946888,0.222855097749120)
 energy:          30  (0.261720831006042,0.222855097749120)
 energy:          42  (0.483916458291875,0.111427548874560)
 energy:          39  (0.483916458291875,0.206936876481326)
 energy:          17  (-0.245542659291059,0.222855097749120)
 energy:          35  (0.330633726897388,0.222855097749120)
 energy:           7  (-0.569669204802844,0.222855097749120)
 energy:           2  (-0.600000000000000,0.111427548874560)
 energy:          31  (0.283599036809650,0.222855097749120)
 energy:          12  (-0.442994020141237,0.222855097749120)
 energy:          43  (0.483916458291875,7.959110633897150E-002)
 energy:          27  (0.174902662433111,0.222855097749120)
 energy:          22  (-2.254869841706614E-002,0.222855097749120)
 energy:          40  (0.483916458291875,0.175100433945737)
 energy:          18  (-0.201363013637997,0.222855097749120)
 energy:          36  (0.349711008848936,0.222855097749120)
 energy:           8  (-0.551690394517775,0.222855097749120)
 energy:           3  (-0.600000000000000,0.197738957094537)
 energy:          32  (0.301577847094719,0.222855097749120)
 energy:          13  (-0.407894375545953,0.222855097749120)
 energy:          44  (0.483916458291875,4.775466380338290E-002)
 energy:          28  (0.207117743238763,0.222855097749120)
 energy:          23  (2.058993043195720E-002,0.222855097749120)
 energy:          41  (0.483916458291875,0.143263991410149)
 energy:          19  (-0.156554844425738,0.222855097749120)
 energy:          37  (0.410773912141526,0.222855097749120)
 energy:           9  (-0.529812188714167,0.222855097749120)
 energy:           4  (-0.598725084605514,0.222855097749120)
 energy:          14  (-0.370237881809517,0.222855097749120)
 energy:          45  (0.483916458291875,1.591822126779430E-002)
 energy:          33  (0.315489463015437,0.222855097749120)
 energy:          29  (0.236147478957627,0.222855097749120)
 energy:          24  (6.228476897936192E-002,0.222855097749120)
 energy:          20  (-0.111536513282388,0.222855097749120)
 energy:          10  (-0.504238836665753,0.222855097749120)
 energy:           5  (-0.593295621629759,0.222855097749120)
 energy:          15  (-0.330376126687487,0.222855097749120)
 energy:          25  (0.102146524101392,0.222855097749120)
 nth =          10
 atom:            5  NSRA:           2
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 nested omp? F
 energy:          21  (-6.672834407012879E-002,0.222855097749120)
 energy:          11  (-0.475209100946888,0.222855097749120)
 energy:          38  (0.470509644904014,0.222855097749120)
 energy:           6  (-0.583580820723562,0.222855097749120)
 energy:          16  (-0.288681288140083,0.222855097749120)
 energy:          34  (0.325204263921634,0.222855097749120)
 energy:          42  (0.483916458291875,0.111427548874560)
 energy:          30  (0.261720831006042,0.222855097749120)
 energy:          26  (0.139803017837827,0.222855097749120)
 energy:          17  (-0.245542659291059,0.222855097749120)
 energy:          39  (0.483916458291875,0.206936876481326)
 energy:           7  (-0.569669204802844,0.222855097749120)
 energy:          12  (-0.442994020141237,0.222855097749120)
 energy:          35  (0.330633726897388,0.222855097749120)
 energy:          31  (0.283599036809650,0.222855097749120)
 energy:          43  (0.483916458291875,7.959110633897150E-002)
 energy:          27  (0.174902662433111,0.222855097749120)
 energy:          22  (-2.254869841706614E-002,0.222855097749120)
 energy:           2  (-0.600000000000000,0.111427548874560)
 energy:          40  (0.483916458291875,0.175100433945737)
 energy:          18  (-0.201363013637997,0.222855097749120)
 energy:          13  (-0.407894375545953,0.222855097749120)
 energy:          32  (0.301577847094719,0.222855097749120)
 energy:           8  (-0.551690394517775,0.222855097749120)
 energy:          36  (0.349711008848936,0.222855097749120)
 energy:          44  (0.483916458291875,4.775466380338290E-002)
 energy:          23  (2.058993043195720E-002,0.222855097749120)
 energy:          28  (0.207117743238763,0.222855097749120)
 energy:           3  (-0.600000000000000,0.197738957094537)
 energy:          41  (0.483916458291875,0.143263991410149)
 energy:          19  (-0.156554844425738,0.222855097749120)
 energy:          14  (-0.370237881809517,0.222855097749120)
 energy:          33  (0.315489463015437,0.222855097749120)
 energy:          37  (0.410773912141526,0.222855097749120)
 energy:           9  (-0.529812188714167,0.222855097749120)
 energy:          45  (0.483916458291875,1.591822126779430E-002)
 energy:          29  (0.236147478957627,0.222855097749120)
 energy:           4  (-0.598725084605514,0.222855097749120)
 energy:          24  (6.228476897936192E-002,0.222855097749120)
 energy:          15  (-0.330376126687487,0.222855097749120)
 energy:          10  (-0.504238836665753,0.222855097749120)
 energy:          20  (-0.111536513282388,0.222855097749120)
 energy:           5  (-0.593295621629759,0.222855097749120)
 energy:          25  (0.102146524101392,0.222855097749120)
 nth =          10
 atom:            6  NSRA:           2
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 nested omp? F
 energy:          21  (-6.672834407012879E-002,0.222855097749120)
 energy:           6  (-0.583580820723562,0.222855097749120)
 energy:          38  (0.470509644904014,0.222855097749120)
 energy:          11  (-0.475209100946888,0.222855097749120)
 energy:          34  (0.325204263921634,0.222855097749120)
 energy:          16  (-0.288681288140083,0.222855097749120)
 energy:          42  (0.483916458291875,0.111427548874560)
 energy:          26  (0.139803017837827,0.222855097749120)
 energy:          30  (0.261720831006042,0.222855097749120)
 energy:          12  (-0.442994020141237,0.222855097749120)
 energy:          43  (0.483916458291875,7.959110633897150E-002)
 energy:          31  (0.283599036809650,0.222855097749120)
 energy:          39  (0.483916458291875,0.206936876481326)
 energy:          27  (0.174902662433111,0.222855097749120)
 energy:          22  (-2.254869841706614E-002,0.222855097749120)
 energy:          35  (0.330633726897388,0.222855097749120)
 energy:           7  (-0.569669204802844,0.222855097749120)
 energy:          17  (-0.245542659291059,0.222855097749120)
 energy:           2  (-0.600000000000000,0.111427548874560)
 energy:          40  (0.483916458291875,0.175100433945737)
 energy:          36  (0.349711008848936,0.222855097749120)
 energy:           8  (-0.551690394517775,0.222855097749120)
 energy:          32  (0.301577847094719,0.222855097749120)
 energy:          44  (0.483916458291875,4.775466380338290E-002)
 energy:          13  (-0.407894375545953,0.222855097749120)
 energy:          28  (0.207117743238763,0.222855097749120)
 energy:          23  (2.058993043195720E-002,0.222855097749120)
 energy:           3  (-0.600000000000000,0.197738957094537)
 energy:          18  (-0.201363013637997,0.222855097749120)
 energy:          41  (0.483916458291875,0.143263991410149)
 energy:          37  (0.410773912141526,0.222855097749120)
 energy:           9  (-0.529812188714167,0.222855097749120)
 energy:          19  (-0.156554844425738,0.222855097749120)
 energy:          33  (0.315489463015437,0.222855097749120)
 energy:           4  (-0.598725084605514,0.222855097749120)
 energy:          14  (-0.370237881809517,0.222855097749120)
 energy:          45  (0.483916458291875,1.591822126779430E-002)
 energy:          29  (0.236147478957627,0.222855097749120)
 energy:          24  (6.228476897936192E-002,0.222855097749120)
 energy:          10  (-0.504238836665753,0.222855097749120)
 energy:          20  (-0.111536513282388,0.222855097749120)
 energy:           5  (-0.593295621629759,0.222855097749120)
 energy:          25  (0.102146524101392,0.222855097749120)
 energy:          15  (-0.330376126687487,0.222855097749120)
TBREF: GREF for energy:    1   -0.60000000    0.02511614
TBREF: GREF for energy:    2   -0.60000000    0.11142755
TBREF: GREF for energy:    3   -0.60000000    0.19773896
TBREF: GREF for energy:    4   -0.59872508    0.22285510
TBREF: GREF for energy:    5   -0.59329562    0.22285510
TBREF: GREF for energy:    6   -0.58358082    0.22285510
TBREF: GREF for energy:    7   -0.56966920    0.22285510
TBREF: GREF for energy:    8   -0.55169039    0.22285510
TBREF: GREF for energy:    9   -0.52981219    0.22285510
TBREF: GREF for energy:   10   -0.50423884    0.22285510
TBREF: GREF for energy:   11   -0.47520910    0.22285510
TBREF: GREF for energy:   12   -0.44299402    0.22285510
TBREF: GREF for energy:   13   -0.40789438    0.22285510
TBREF: GREF for energy:   14   -0.37023788    0.22285510
TBREF: GREF for energy:   15   -0.33037613    0.22285510
TBREF: GREF for energy:   16   -0.28868129    0.22285510
TBREF: GREF for energy:   17   -0.24554266    0.22285510
TBREF: GREF for energy:   18   -0.20136301    0.22285510
TBREF: GREF for energy:   19   -0.15655484    0.22285510
TBREF: GREF for energy:   20   -0.11153651    0.22285510
TBREF: GREF for energy:   21   -0.06672834    0.22285510
TBREF: GREF for energy:   22   -0.02254870    0.22285510
TBREF: GREF for energy:   23    0.02058993    0.22285510
TBREF: GREF for energy:   24    0.06228477    0.22285510
TBREF: GREF for energy:   25    0.10214652    0.22285510
TBREF: GREF for energy:   26    0.13980302    0.22285510
TBREF: GREF for energy:   27    0.17490266    0.22285510
TBREF: GREF for energy:   28    0.20711774    0.22285510
TBREF: GREF for energy:   29    0.23614748    0.22285510
TBREF: GREF for energy:   30    0.26172083    0.22285510
TBREF: GREF for energy:   31    0.28359904    0.22285510
TBREF: GREF for energy:   32    0.30157785    0.22285510
TBREF: GREF for energy:   33    0.31548946    0.22285510
TBREF: GREF for energy:   34    0.32520426    0.22285510
TBREF: GREF for energy:   35    0.33063373    0.22285510
TBREF: GREF for energy:   36    0.34971101    0.22285510
TBREF: GREF for energy:   37    0.41077391    0.22285510
TBREF: GREF for energy:   38    0.47050964    0.22285510
TBREF: GREF for energy:   39    0.48391646    0.20693688
TBREF: GREF for energy:   40    0.48391646    0.17510043
TBREF: GREF for energy:   41    0.48391646    0.14326399
TBREF: GREF for energy:   42    0.48391646    0.11142755
TBREF: GREF for energy:   43    0.48391646    0.07959111
TBREF: GREF for energy:   44    0.48391646    0.04775466
TBREF: GREF for energy:   45    0.48391646    0.01591822
===============================================================================
                              < KKR1a finished >
===============================================================================


===============================================================================
      Inversion algorithm used : BANDED MATRIX (slab)               
===============================================================================

 ************ IE =   1 ENERGY =  -0.600000   0.025116 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =   2 ENERGY =  -0.600000   0.111428 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =   3 ENERGY =  -0.600000   0.197739 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =   4 ENERGY =  -0.598725   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =   5 ENERGY =  -0.593296   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =   6 ENERGY =  -0.583581   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =   7 ENERGY =  -0.569669   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =   8 ENERGY =  -0.551690   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =   9 ENERGY =  -0.529812   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  10 ENERGY =  -0.504239   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  11 ENERGY =  -0.475209   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  12 ENERGY =  -0.442994   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  13 ENERGY =  -0.407894   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  14 ENERGY =  -0.370238   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  15 ENERGY =  -0.330376   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  16 ENERGY =  -0.288681   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  17 ENERGY =  -0.245543   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  18 ENERGY =  -0.201363   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  19 ENERGY =  -0.156555   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  20 ENERGY =  -0.111537   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  21 ENERGY =  -0.066728   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  22 ENERGY =  -0.022549   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  23 ENERGY =   0.020590   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  24 ENERGY =   0.062285   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  25 ENERGY =   0.102147   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  26 ENERGY =   0.139803   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  27 ENERGY =   0.174903   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  28 ENERGY =   0.207118   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  29 ENERGY =   0.236147   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  30 ENERGY =   0.261721   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  31 ENERGY =   0.283599   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  32 ENERGY =   0.301578   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  33 ENERGY =   0.315489   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  34 ENERGY =   0.325204   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  35 ENERGY =   0.330634   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  36 ENERGY =   0.349711   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  37 ENERGY =   0.410774   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  38 ENERGY =   0.470510   0.222855 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  39 ENERGY =   0.483916   0.206937 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  40 ENERGY =   0.483916   0.175100 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  41 ENERGY =   0.483916   0.143264 KMESH =   4
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||| 
 ************ IE =  42 ENERGY =   0.483916   0.111428 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  43 ENERGY =   0.483916   0.079591 KMESH =   3
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  44 ENERGY =   0.483916   0.047755 KMESH =   2
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||| 
 ************ IE =  45 ENERGY =   0.483916   0.015918 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||||| 
===============================================================================
                              < KKR1b finished >
===============================================================================

 nth =          10
 atom:            1
 energy:          11  (-0.475209100946888,0.222855097749120)
 energy:          30  (0.261720831006042,0.222855097749120)
 energy:          42  (0.483916458291875,0.111427548874560)
 energy:          21  (-6.672834407012879E-002,0.222855097749120)
 energy:          26  (0.139803017837827,0.222855097749120)
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 energy:          16  (-0.288681288140083,0.222855097749120)
 energy:          34  (0.325204263921634,0.222855097749120)
 energy:           6  (-0.583580820723562,0.222855097749120)
 energy:          38  (0.470509644904014,0.222855097749120)
 energy:          17  (-0.245542659291059,0.222855097749120)
 energy:          39  (0.483916458291875,0.206936876481326)
 energy:           2  (-0.600000000000000,0.111427548874560)
 energy:          35  (0.330633726897388,0.222855097749120)
 energy:           7  (-0.569669204802844,0.222855097749120)
 energy:          31  (0.283599036809650,0.222855097749120)
 energy:          43  (0.483916458291875,7.959110633897150E-002)
 energy:          22  (-2.254869841706614E-002,0.222855097749120)
 energy:          12  (-0.442994020141237,0.222855097749120)
 energy:          27  (0.174902662433111,0.222855097749120)
 energy:          40  (0.483916458291875,0.175100433945737)
 energy:          18  (-0.201363013637997,0.222855097749120)
 energy:          36  (0.349711008848936,0.222855097749120)
 energy:           8  (-0.551690394517775,0.222855097749120)
 energy:           3  (-0.600000000000000,0.197738957094537)
 energy:          32  (0.301577847094719,0.222855097749120)
 energy:          44  (0.483916458291875,4.775466380338290E-002)
 energy:          23  (2.058993043195720E-002,0.222855097749120)
 energy:          28  (0.207117743238763,0.222855097749120)
 energy:          13  (-0.407894375545953,0.222855097749120)
 energy:          19  (-0.156554844425738,0.222855097749120)
 energy:          41  (0.483916458291875,0.143263991410149)
 energy:           4  (-0.598725084605514,0.222855097749120)
 energy:          37  (0.410773912141526,0.222855097749120)
 energy:           9  (-0.529812188714167,0.222855097749120)
 energy:          33  (0.315489463015437,0.222855097749120)
 energy:          45  (0.483916458291875,1.591822126779430E-002)
 energy:          24  (6.228476897936192E-002,0.222855097749120)
 energy:          29  (0.236147478957627,0.222855097749120)
 energy:          14  (-0.370237881809517,0.222855097749120)
 energy:          20  (-0.111536513282388,0.222855097749120)
 energy:           5  (-0.593295621629759,0.222855097749120)
 energy:          10  (-0.504238836665753,0.222855097749120)
 energy:          25  (0.102146524101392,0.222855097749120)
 energy:          15  (-0.330376126687487,0.222855097749120)
 moment           0 -1.535160787289433E-020 -3.735003200299496E-020
  3.578959300881701E-004
  0.000000000000000E+000  0.000000000000000E+000
 nth =          10
 atom:            2
 energy:          34  (0.325204263921634,0.222855097749120)
 energy:           6  (-0.583580820723562,0.222855097749120)
 energy:          16  (-0.288681288140083,0.222855097749120)
 energy:          38  (0.470509644904014,0.222855097749120)
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 energy:          42  (0.483916458291875,0.111427548874560)
 energy:          30  (0.261720831006042,0.222855097749120)
 energy:          21  (-6.672834407012879E-002,0.222855097749120)
 energy:          26  (0.139803017837827,0.222855097749120)
 energy:          11  (-0.475209100946888,0.222855097749120)
 energy:          17  (-0.245542659291059,0.222855097749120)
 energy:           7  (-0.569669204802844,0.222855097749120)
 energy:          39  (0.483916458291875,0.206936876481326)
 energy:          35  (0.330633726897388,0.222855097749120)
 energy:          43  (0.483916458291875,7.959110633897150E-002)
 energy:          31  (0.283599036809650,0.222855097749120)
 energy:          12  (-0.442994020141237,0.222855097749120)
 energy:          27  (0.174902662433111,0.222855097749120)
 energy:          22  (-2.254869841706614E-002,0.222855097749120)
 energy:           2  (-0.600000000000000,0.111427548874560)
 energy:          44  (0.483916458291875,4.775466380338290E-002)
 energy:          18  (-0.201363013637997,0.222855097749120)
 energy:          32  (0.301577847094719,0.222855097749120)
 energy:          40  (0.483916458291875,0.175100433945737)
 energy:           8  (-0.551690394517775,0.222855097749120)
 energy:          36  (0.349711008848936,0.222855097749120)
 energy:          28  (0.207117743238763,0.222855097749120)
 energy:          13  (-0.407894375545953,0.222855097749120)
 energy:          23  (2.058993043195720E-002,0.222855097749120)
 energy:           3  (-0.600000000000000,0.197738957094537)
 energy:           9  (-0.529812188714167,0.222855097749120)
 energy:          41  (0.483916458291875,0.143263991410149)
 energy:          19  (-0.156554844425738,0.222855097749120)
 energy:          33  (0.315489463015437,0.222855097749120)
 energy:          37  (0.410773912141526,0.222855097749120)
 energy:          45  (0.483916458291875,1.591822126779430E-002)
 energy:          29  (0.236147478957627,0.222855097749120)
 energy:          14  (-0.370237881809517,0.222855097749120)
 energy:          24  (6.228476897936192E-002,0.222855097749120)
 energy:           4  (-0.598725084605514,0.222855097749120)
 energy:          20  (-0.111536513282388,0.222855097749120)
 energy:          10  (-0.504238836665753,0.222855097749120)
 energy:          25  (0.102146524101392,0.222855097749120)
 energy:          15  (-0.330376126687487,0.222855097749120)
 energy:           5  (-0.593295621629759,0.222855097749120)
 moment           0 -8.243060435160432E-019  1.484098872590276E-018
  1.933063498754950E-002
  0.000000000000000E+000  0.000000000000000E+000
 nth =          10
 atom:            3
 energy:          30  (0.261720831006042,0.222855097749120)
 energy:          34  (0.325204263921634,0.222855097749120)
 energy:          42  (0.483916458291875,0.111427548874560)
 energy:          11  (-0.475209100946888,0.222855097749120)
 energy:          16  (-0.288681288140083,0.222855097749120)
 energy:          26  (0.139803017837827,0.222855097749120)
 energy:           6  (-0.583580820723562,0.222855097749120)
 energy:          38  (0.470509644904014,0.222855097749120)
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 energy:          21  (-6.672834407012879E-002,0.222855097749120)
 energy:          31  (0.283599036809650,0.222855097749120)
 energy:          43  (0.483916458291875,7.959110633897150E-002)
 energy:          27  (0.174902662433111,0.222855097749120)
 energy:          12  (-0.442994020141237,0.222855097749120)
 energy:          39  (0.483916458291875,0.206936876481326)
 energy:          22  (-2.254869841706614E-002,0.222855097749120)
 energy:          17  (-0.245542659291059,0.222855097749120)
 energy:           7  (-0.569669204802844,0.222855097749120)
 energy:          35  (0.330633726897388,0.222855097749120)
 energy:           2  (-0.600000000000000,0.111427548874560)
 energy:          32  (0.301577847094719,0.222855097749120)
 energy:          40  (0.483916458291875,0.175100433945737)
 energy:          44  (0.483916458291875,4.775466380338290E-002)
 energy:          28  (0.207117743238763,0.222855097749120)
 energy:          23  (2.058993043195720E-002,0.222855097749120)
 energy:          13  (-0.407894375545953,0.222855097749120)
 energy:          18  (-0.201363013637997,0.222855097749120)
 energy:           3  (-0.600000000000000,0.197738957094537)
 energy:           8  (-0.551690394517775,0.222855097749120)
 energy:          36  (0.349711008848936,0.222855097749120)
 energy:          33  (0.315489463015437,0.222855097749120)
 energy:          45  (0.483916458291875,1.591822126779430E-002)
 energy:          41  (0.483916458291875,0.143263991410149)
 energy:          29  (0.236147478957627,0.222855097749120)
 energy:          19  (-0.156554844425738,0.222855097749120)
 energy:          24  (6.228476897936192E-002,0.222855097749120)
 energy:          14  (-0.370237881809517,0.222855097749120)
 energy:          37  (0.410773912141526,0.222855097749120)
 energy:           4  (-0.598725084605514,0.222855097749120)
 energy:           9  (-0.529812188714167,0.222855097749120)
 energy:          20  (-0.111536513282388,0.222855097749120)
 energy:          15  (-0.330376126687487,0.222855097749120)
 energy:          25  (0.102146524101392,0.222855097749120)
 energy:           5  (-0.593295621629759,0.222855097749120)
 energy:          10  (-0.504238836665753,0.222855097749120)
 moment           0  8.355399330225500E-018  1.245022084325904E-017
   2.04919061295798     
  0.000000000000000E+000  0.000000000000000E+000
 nth =          10
 atom:            4
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 energy:           6  (-0.583580820723562,0.222855097749120)
 energy:          11  (-0.475209100946888,0.222855097749120)
 energy:          26  (0.139803017837827,0.222855097749120)
 energy:          34  (0.325204263921634,0.222855097749120)
 energy:          16  (-0.288681288140083,0.222855097749120)
 energy:          30  (0.261720831006042,0.222855097749120)
 energy:          38  (0.470509644904014,0.222855097749120)
 energy:          21  (-6.672834407012879E-002,0.222855097749120)
 energy:          42  (0.483916458291875,0.111427548874560)
 energy:          17  (-0.245542659291059,0.222855097749120)
 energy:           7  (-0.569669204802844,0.222855097749120)
 energy:          39  (0.483916458291875,0.206936876481326)
 energy:          43  (0.483916458291875,7.959110633897150E-002)
 energy:           2  (-0.600000000000000,0.111427548874560)
 energy:          27  (0.174902662433111,0.222855097749120)
 energy:          22  (-2.254869841706614E-002,0.222855097749120)
 energy:          35  (0.330633726897388,0.222855097749120)
 energy:          31  (0.283599036809650,0.222855097749120)
 energy:          12  (-0.442994020141237,0.222855097749120)
 energy:          44  (0.483916458291875,4.775466380338290E-002)
 energy:          18  (-0.201363013637997,0.222855097749120)
 energy:          40  (0.483916458291875,0.175100433945737)
 energy:           8  (-0.551690394517775,0.222855097749120)
 energy:          28  (0.207117743238763,0.222855097749120)
 energy:           3  (-0.600000000000000,0.197738957094537)
 energy:          23  (2.058993043195720E-002,0.222855097749120)
 energy:          32  (0.301577847094719,0.222855097749120)
 energy:          36  (0.349711008848936,0.222855097749120)
 energy:          13  (-0.407894375545953,0.222855097749120)
 energy:          45  (0.483916458291875,1.591822126779430E-002)
 energy:          19  (-0.156554844425738,0.222855097749120)
 energy:          41  (0.483916458291875,0.143263991410149)
 energy:           9  (-0.529812188714167,0.222855097749120)
 energy:          29  (0.236147478957627,0.222855097749120)
 energy:           4  (-0.598725084605514,0.222855097749120)
 energy:          24  (6.228476897936192E-002,0.222855097749120)
 energy:          33  (0.315489463015437,0.222855097749120)
 energy:          37  (0.410773912141526,0.222855097749120)
 energy:          14  (-0.370237881809517,0.222855097749120)
 energy:          20  (-0.111536513282388,0.222855097749120)
 energy:          10  (-0.504238836665753,0.222855097749120)
 energy:          25  (0.102146524101392,0.222855097749120)
 energy:           5  (-0.593295621629759,0.222855097749120)
 energy:          15  (-0.330376126687487,0.222855097749120)
 moment           0 -2.322633808667340E-018 -3.421093593704953E-017
   2.04919061295800     
  0.000000000000000E+000  0.000000000000000E+000
 nth =          10
 atom:            5
 energy:          34  (0.325204263921634,0.222855097749120)
 energy:          16  (-0.288681288140083,0.222855097749120)
 energy:          38  (0.470509644904014,0.222855097749120)
 energy:           6  (-0.583580820723562,0.222855097749120)
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 energy:          42  (0.483916458291875,0.111427548874560)
 energy:          30  (0.261720831006042,0.222855097749120)
 energy:          21  (-6.672834407012879E-002,0.222855097749120)
 energy:          11  (-0.475209100946888,0.222855097749120)
 energy:          26  (0.139803017837827,0.222855097749120)
 energy:          39  (0.483916458291875,0.206936876481326)
 energy:           7  (-0.569669204802844,0.222855097749120)
 energy:          35  (0.330633726897388,0.222855097749120)
 energy:          17  (-0.245542659291059,0.222855097749120)
 energy:          43  (0.483916458291875,7.959110633897150E-002)
 energy:          12  (-0.442994020141237,0.222855097749120)
 energy:          27  (0.174902662433111,0.222855097749120)
 energy:          31  (0.283599036809650,0.222855097749120)
 energy:          22  (-2.254869841706614E-002,0.222855097749120)
 energy:           2  (-0.600000000000000,0.111427548874560)
 energy:          40  (0.483916458291875,0.175100433945737)
 energy:           8  (-0.551690394517775,0.222855097749120)
 energy:          36  (0.349711008848936,0.222855097749120)
 energy:          18  (-0.201363013637997,0.222855097749120)
 energy:          44  (0.483916458291875,4.775466380338290E-002)
 energy:          28  (0.207117743238763,0.222855097749120)
 energy:          23  (2.058993043195720E-002,0.222855097749120)
 energy:          32  (0.301577847094719,0.222855097749120)
 energy:          13  (-0.407894375545953,0.222855097749120)
 energy:           3  (-0.600000000000000,0.197738957094537)
 energy:          41  (0.483916458291875,0.143263991410149)
 energy:           9  (-0.529812188714167,0.222855097749120)
 energy:          37  (0.410773912141526,0.222855097749120)
 energy:          45  (0.483916458291875,1.591822126779430E-002)
 energy:          19  (-0.156554844425738,0.222855097749120)
 energy:          29  (0.236147478957627,0.222855097749120)
 energy:          33  (0.315489463015437,0.222855097749120)
 energy:          24  (6.228476897936192E-002,0.222855097749120)
 energy:          14  (-0.370237881809517,0.222855097749120)
 energy:           4  (-0.598725084605514,0.222855097749120)
 energy:          10  (-0.504238836665753,0.222855097749120)
 energy:          25  (0.102146524101392,0.222855097749120)
 energy:          20  (-0.111536513282388,0.222855097749120)
 energy:          15  (-0.330376126687487,0.222855097749120)
 energy:           5  (-0.593295621629759,0.222855097749120)
 moment           0  1.932786015711661E-018 -3.427605380299626E-019
  1.933063498754972E-002
  0.000000000000000E+000  0.000000000000000E+000
 nth =          10
 atom:            6
 energy:          42  (0.483916458291875,0.111427548874560)
 energy:          26  (0.139803017837827,0.222855097749120)
 energy:          11  (-0.475209100946888,0.222855097749120)
 energy:          30  (0.261720831006042,0.222855097749120)
 energy:          21  (-6.672834407012879E-002,0.222855097749120)
 energy:          34  (0.325204263921634,0.222855097749120)
 energy:           1  (-0.600000000000000,2.511614065458324E-002)
 energy:           6  (-0.583580820723562,0.222855097749120)
 energy:          38  (0.470509644904014,0.222855097749120)
 energy:          16  (-0.288681288140083,0.222855097749120)
 energy:          39  (0.483916458291875,0.206936876481326)
 energy:           7  (-0.569669204802844,0.222855097749120)
 energy:           2  (-0.600000000000000,0.111427548874560)
 energy:          17  (-0.245542659291059,0.222855097749120)
 energy:          31  (0.283599036809650,0.222855097749120)
 energy:          43  (0.483916458291875,7.959110633897150E-002)
 energy:          12  (-0.442994020141237,0.222855097749120)
 energy:          22  (-2.254869841706614E-002,0.222855097749120)
 energy:          27  (0.174902662433111,0.222855097749120)
 energy:          35  (0.330633726897388,0.222855097749120)
 energy:          40  (0.483916458291875,0.175100433945737)
 energy:           3  (-0.600000000000000,0.197738957094537)
 energy:           8  (-0.551690394517775,0.222855097749120)
 energy:          18  (-0.201363013637997,0.222855097749120)
 energy:          32  (0.301577847094719,0.222855097749120)
 energy:          44  (0.483916458291875,4.775466380338290E-002)
 energy:          13  (-0.407894375545953,0.222855097749120)
 energy:          28  (0.207117743238763,0.222855097749120)
 energy:          36  (0.349711008848936,0.222855097749120)
 energy:          23  (2.058993043195720E-002,0.222855097749120)
 energy:          41  (0.483916458291875,0.143263991410149)
 energy:           4  (-0.598725084605514,0.222855097749120)
 energy:           9  (-0.529812188714167,0.222855097749120)
 energy:          19  (-0.156554844425738,0.222855097749120)
 energy:          33  (0.315489463015437,0.222855097749120)
 energy:          45  (0.483916458291875,1.591822126779430E-002)
 energy:          37  (0.410773912141526,0.222855097749120)
 energy:          14  (-0.370237881809517,0.222855097749120)
 energy:          29  (0.236147478957627,0.222855097749120)
 energy:          24  (6.228476897936192E-002,0.222855097749120)
 energy:           5  (-0.593295621629759,0.222855097749120)
 energy:          10  (-0.504238836665753,0.222855097749120)
 energy:          20  (-0.111536513282388,0.222855097749120)
 energy:          15  (-0.330376126687487,0.222855097749120)
 energy:          25  (0.102146524101392,0.222855097749120)
 moment           0  1.175648081660080E-019  1.407689299763797E-019
  3.578959300882811E-004
  0.000000000000000E+000  0.000000000000000E+000
 
##############################################################################
               l-decomposed valence charges and magnetic moments
##############################################################################
 
   ATOM        Ne spin dn  Ne spin up    m_spin    m_orb   spin dn  spin up
   ========================================================================
      1   s =  0.00104270  0.00127543    0.0002    0.0000  0.0000  0.0000
          p =  0.00042101  0.00052749    0.0001    0.0000  0.0000 -0.0000
          d =  0.00008199  0.00010215    0.0000   -0.0000  0.0000 -0.0000
          ns  -0.00000199 -0.00000347   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.00154371  0.00190160    0.0004    0.0000  0.0000 -0.0000
                           0.00344531              0.0004
   ==================================================================
      2   s =  0.04930287  0.05683536    0.0075    0.0000  0.0000  0.0000
          p =  0.03322196  0.04018025    0.0070   -0.0001 -0.0001 -0.0000
          d =  0.01374690  0.01885756    0.0051   -0.0001 -0.0001  0.0000
          ns   0.00011786 -0.00015295   -0.0003    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.09638959  0.11572023    0.0193   -0.0002 -0.0002  0.0000
                           0.21210982              0.0192
   ==================================================================
      3   s =  0.29726211  0.29423591   -0.0030    0.0000  0.0000  0.0000
          p =  0.24994787  0.25426735    0.0043   -0.0003  0.0023 -0.0026
          d =  2.28339982  4.32957812    2.0462    0.0588  0.0927 -0.0339
          ns  -0.00517953 -0.00346049    0.0017    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  2.82543028  4.87462089    2.0492    0.0585  0.0951 -0.0365
                           7.70005116              2.1077
   ==================================================================
      4   s =  0.29726211  0.29423591   -0.0030    0.0000  0.0000  0.0000
          p =  0.24994787  0.25426735    0.0043   -0.0003  0.0023 -0.0026
          d =  2.28339982  4.32957812    2.0462    0.0588  0.0927 -0.0339
          ns  -0.00517953 -0.00346049    0.0017    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  2.82543028  4.87462089    2.0492    0.0585  0.0951 -0.0365
                           7.70005116              2.1077
   ==================================================================
      5   s =  0.04930287  0.05683536    0.0075    0.0000  0.0000  0.0000
          p =  0.03322196  0.04018025    0.0070   -0.0001 -0.0001 -0.0000
          d =  0.01374690  0.01885756    0.0051   -0.0001 -0.0001  0.0000
          ns   0.00011786 -0.00015295   -0.0003    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.09638959  0.11572023    0.0193   -0.0002 -0.0002  0.0000
                           0.21210982              0.0192
   ==================================================================
      6   s =  0.00104270  0.00127543    0.0002    0.0000  0.0000  0.0000
          p =  0.00042101  0.00052749    0.0001    0.0000  0.0000 -0.0000
          d =  0.00008199  0.00010215    0.0000   -0.0000  0.0000 -0.0000
          ns  -0.00000199 -0.00000347   -0.0000    0.0000  0.0000  0.0000
          ---------------------------------------------------------------
          TOT  0.00154371  0.00190160    0.0004    0.0000  0.0000 -0.0000
                           0.00344531              0.0004
 
##############################################################################
 
 Sum of valence charges of atoms (local summation)   15.8312125930910     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge   26.000000         core charge =    18.000000
    nuclear charge   26.000000         core charge =    18.000000
    nuclear charge    0.000000         core charge =     0.000000
    nuclear charge    0.000000         core charge =     0.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :   9 OUT OF  10 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell =  0.003445
       spin moment in wigner seitz cell =  0.000358
  =============================================================================
  Atom    2 charge in wigner seitz cell =  0.212110
       spin moment in wigner seitz cell =  0.019331
  =============================================================================
  Atom    3 charge in wigner seitz cell = 25.700052
       spin moment in wigner seitz cell =  2.049191
  =============================================================================
  Atom    4 charge in wigner seitz cell = 25.700052
       spin moment in wigner seitz cell =  2.049191
  =============================================================================
  Atom    5 charge in wigner seitz cell =  0.212110
       spin moment in wigner seitz cell =  0.019331
  =============================================================================
  Atom    6 charge in wigner seitz cell =  0.003445
       spin moment in wigner seitz cell =  0.000358
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   9 charge neutrality in unit cell =    -0.168785
                    TOTAL mag. moment in unit cell =     4.137758
 
                old E Fermi   0.4839164583 Delta E_F =  -0.29808465E-02
                new E FERMI   0.4868973048  DOS(E_F) =     9.437221
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

===============================================================================
                          INTERFACE MADELUNG POTENTIALS 

                ATOM   Delta_Q     MONOPOLE       DIPOLE
               ---------------------------------------------
                  1    0.003445  7.987130D-02  1.127268D-03
                  2    0.212110 -1.563082D-01  4.529265D-02
                  3   -0.299948  2.507941D-02  2.698641D-02
                  4   -0.299948  2.507941D-02 -2.698641D-02
                  5    0.212110 -1.563082D-01 -4.529265D-02
                  6    0.003445  7.987130D-02 -1.127268D-03
               ---------------------------------------------

===============================================================================
 in espcb:           1           0           5           3
 in espcb:           2           0           5           3
 in espcb:           3           0           5           3
 in espcb:           4           1           5           3
 in espcb:           5           1           5           3
 in espcb:           1           0           6           3
 in espcb:           2           0           6           3
 in espcb:           3           0           6           3
 in espcb:           4           1           6           3
 in espcb:           5           1           6           3
 in espcb:           1           0           7           4
 in espcb:           2           0           7           4
 in espcb:           3           0           7           4
 in espcb:           4           1           7           4
 in espcb:           5           1           7           4
 in espcb:           1           0           8           4
 in espcb:           2           0           8           4
 in espcb:           3           0           8           4
 in espcb:           4           1           8           4
 in espcb:           5           1           8           4
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Including cutoff of vxc for small density
 Vacancies are ignored for VBC
  VOL INT.    54.244587223  VAV INT.   -46.154642798  VMT ZERO     0.850861720
===============================================================================

 MIXSTR  1.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  2.6303D-01  ,  v+ - v- =  2.3329D-03
      rms-error non spherical contribution for atom   1 :v+ + v- =  3.6217D-02  ,  v+ - v- =  1.9944D-05
      rms-error for atom  2 :v+ + v- =  5.2112D-02  ,  v+ - v- =  1.9900D-03
      rms-error non spherical contribution for atom   2 :v+ + v- =  1.3118D-01  ,  v+ - v- =  7.7258D-04
      rms-error for atom  3 :v+ + v- =  1.7765D-01  ,  v+ - v- =  8.0033D-03
      rms-error non spherical contribution for atom   3 :v+ + v- =  1.4401D-01  ,  v+ - v- =  2.3756D-03
      rms-error for atom  4 :v+ + v- =  1.7765D-01  ,  v+ - v- =  8.0033D-03
      rms-error non spherical contribution for atom   4 :v+ + v- =  1.4401D-01  ,  v+ - v- =  2.3756D-03
      rms-error for atom  5 :v+ + v- =  5.2112D-02  ,  v+ - v- =  1.9900D-03
      rms-error non spherical contribution for atom   5 :v+ + v- =  1.3118D-01  ,  v+ - v- =  7.7258D-04
      rms-error for atom  6 :v+ + v- =  2.6303D-01  ,  v+ - v- =  2.3329D-03
      rms-error non spherical contribution for atom   6 :v+ + v- =  3.6217D-02  ,  v+ - v- =  1.9944D-05
-------------------------------------------------------------------------------

      ITERATION   9 average rms-error : v+ + v- =  2.1811D-01
                                        v+ - v- =  5.1542D-03
-------------------------------------------------------------------------------
                    mixing factor used :     1.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00725650 p =     0.00017299
                                d =     0.00004079
                                ns     -0.00000159
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00733686 p =     0.00020734
                                d =     0.00004696
                                ns     -0.00000227
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.01505758
                                   band energy per atom :    0.0150575793

     coulomb  contribution :   0      0.00015567  1     -0.00000277
                               2     -0.00000080  3     -0.00000008
                               4     -0.00000023
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00015179

     ex.-cor. contribution :   0     -0.00026132  1     -0.00008862
                               2     -0.00000311  3      0.00000082
                               4      0.00000035
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00035189

     eff. pot. contribution     :     -0.00207875
     total double counting contribution                 :     -0.00227885

   Total contribution of atom  1 =     0.01277873
   ----------------------------------------------------------------------
   Total energies atom   2
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.02639491 p =     0.01280944
                                d =     0.00537108
                                ns      0.00006438
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.02786863 p =     0.01424863
                                d =     0.00675529
                                ns     -0.00006930
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.09344305
                                   band energy per atom :    0.0934430523

     coulomb  contribution :   0      0.00277651  1     -0.00538284
                               2     -0.00059784  3      0.00006757
                               4      0.00000445
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.00313214

     ex.-cor. contribution :   0     -0.05161641  1     -0.01700271
                               2     -0.00104253  3      0.00013942
                               4      0.00000246
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.06951977

     eff. pot. contribution     :     -0.10861642
     total double counting contribution                 :     -0.18126833

   Total contribution of atom  2 =    -0.08782528
   ----------------------------------------------------------------------
   Total energies atom   3
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =  -578.14166411 p =  -161.35798518

       valence  contribution :  s =     0.07436515 p =     0.08626036
                                d =     0.87793444
                                ns     -0.00171717
     single particle energies  spin  up    
         core   contribution :  s =  -578.31815016 p =  -161.82105404

       valence  contribution :  s =     0.06495108 p =     0.07835620
                                d =     1.58676814
                                ns     -0.00075684
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1476.87269214
                                   band energy per atom :    2.7661613484

     coulomb  contribution :   0   1076.54900095  1      0.00312790
                               2     -0.00042142  3     -0.00009099
                               4      0.00034730
     --------------------------------------------------------------------
     tot. coulomb contribution :   1076.55196374

     ex.-cor. contribution :   0   -107.65685256  1     -0.00937778
                               2     -0.00258378  3     -0.00043707
                               4      0.00417945
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -107.66507173

     eff. pot. contribution     :  -2032.91484626
     total double counting contribution                 :  -1064.02795425

   Total contribution of atom  3 = -2540.90064639
   ----------------------------------------------------------------------
   Total energies atom   4
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =  -578.14166411 p =  -161.35798518

       valence  contribution :  s =     0.07436515 p =     0.08626036
                                d =     0.87793444
                                ns     -0.00171717
     single particle energies  spin  up    
         core   contribution :  s =  -578.31815016 p =  -161.82105404

       valence  contribution :  s =     0.06495108 p =     0.07835620
                                d =     1.58676814
                                ns     -0.00075684
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1476.87269214
                                   band energy per atom :    2.7661613484

     coulomb  contribution :   0   1076.54900095  1      0.00312790
                               2     -0.00042142  3     -0.00009099
                               4      0.00034730
     --------------------------------------------------------------------
     tot. coulomb contribution :   1076.55196374

     ex.-cor. contribution :   0   -107.65685256  1     -0.00937778
                               2     -0.00258378  3     -0.00043707
                               4      0.00417945
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -107.66507173

     eff. pot. contribution     :  -2032.91484626
     total double counting contribution                 :  -1064.02795425

   Total contribution of atom  4 = -2540.90064639
   ----------------------------------------------------------------------
   Total energies atom   5
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.02639491 p =     0.01280944
                                d =     0.00537108
                                ns      0.00006438
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.02786863 p =     0.01424863
                                d =     0.00675529
                                ns     -0.00006930
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.09344305
                                   band energy per atom :    0.0934430523

     coulomb  contribution :   0      0.00277651  1     -0.00538284
                               2     -0.00059784  3      0.00006757
                               4      0.00000445
     --------------------------------------------------------------------
     tot. coulomb contribution :     -0.00313214

     ex.-cor. contribution :   0     -0.05161641  1     -0.01700271
                               2     -0.00104253  3      0.00013942
                               4      0.00000246
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.06951977

     eff. pot. contribution     :     -0.10861642
     total double counting contribution                 :     -0.18126833

   Total contribution of atom  5 =    -0.08782528
   ----------------------------------------------------------------------
   Total energies atom   6
   -----------------------
     single particle energies  spin down   
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00725650 p =     0.00017299
                                d =     0.00004079
                                ns     -0.00000159
     single particle energies  spin  up    
         core   contribution :  s =     0.00000000
       valence  contribution :  s =     0.00733686 p =     0.00020734
                                d =     0.00004696
                                ns     -0.00000227
     --------------------------------------------------------------------
     total contribution of the single particle energies :      0.01505758
                                   band energy per atom :    0.0150575793

     coulomb  contribution :   0      0.00015567  1     -0.00000277
                               2     -0.00000080  3     -0.00000008
                               4     -0.00000023
     --------------------------------------------------------------------
     tot. coulomb contribution :      0.00015179

     ex.-cor. contribution :   0     -0.00026132  1     -0.00008862
                               2     -0.00000311  3      0.00000082
                               4      0.00000035
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :     -0.00035189

     eff. pot. contribution     :     -0.00207875
     total double counting contribution                 :     -0.00227885

   Total contribution of atom  6 =     0.01277873
   ----------------------------------------------------------------------
                                   sum of band energies :    5.7493239598
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -5081.95138589
                                eV  :           -69144.01416617
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 
===============================================================================
                    EPATHTB: generates a complex E contour
===============================================================================
 
     E min =    -0.600000 (Ry)        Fermi energy =     0.486897 (Ry)
     E max =     0.486897 (Ry)        Temperature  =   800.000000 (K )
     --------------------------------------------------------------
     GF integration rectangular contour ( ImE > 0 )
     Number of energy points :  45             poles = 7
                       contour: N1 = 3, N2 =  32, N3 = 3
 
===============================================================================
