# serial: JuKKR_kkrhost-v3.0-423-g7696f9b_intel_20181122134136
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
 atom:            1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 43,#of points= 43
 ==========================================
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1  (-0.500000000000000,2.511614065458324E-002)
 Born           0   1057.71154464119     
 Born           1  3.237923188442274E-002
 Born           2  4.925978662378078E-005
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2  (-0.500000000000000,0.111427548874560)
 Born           0   1053.92097529973     
 Born           1  3.225152905351800E-002
 Born           2  4.883137100790801E-005
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3  (-0.500000000000000,0.197738957094537)
 Born           0   1045.97340966823     
 Born           1  3.204729662439312E-002
 Born           2  4.829296811129259E-005
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4  (-0.498823821527350,0.222855097749120)
 Born           0   1042.56451855061     
 Born           1  3.196215138432158E-002
 Born           2  4.809896949611749E-005
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5  (-0.493816480495214,0.222855097749120)
 Born           0   1040.50624850430     
 Born           1  3.189896260381201E-002
 Born           2  4.800374809709602E-005
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6  (-0.484863614759785,0.222855097749120)
 Born           0   1036.85848760571     
 Born           1  3.178667258700762E-002
 Born           2  4.783450035652156E-005
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7  (-0.472058113467910,0.222855097749120)
 Born           0   1031.71368654367     
 Born           1  3.162760560686136E-002
 Born           2  4.759466879791047E-005
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8  (-0.455535470295281,0.222855097749120)
 Born           0   1025.20346172298     
 Born           1  3.142507504950584E-002
 Born           2  4.728915582925110E-005
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9  (-0.435470769793246,0.222855097749120)
 Born           0   1017.49465212165     
 Born           1  3.118327875616551E-002
 Born           2  4.692416153003298E-005
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10  (-0.412076682758041,0.222855097749120)
 Born           0   1008.78490032217     
 Born           1  3.090718485873800E-002
 Born           2  4.650700618946787E-005
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11  (-0.385601184064159,0.222855097749120)
 Born           0   999.297064207301     
 Born           1  3.060238780587222E-002
 Born           2  4.604590627143190E-005
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12  (-0.356324916650156,0.222855097749120)
 Born           0   989.272074627658     
 Born           1  3.027492518570426E-002
 Born           2  4.554969015506087E-005
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13  (-0.324558214154435,0.222855097749120)
 Born           0   978.959569271430     
 Born           1  2.993103974216647E-002
 Born           2  4.502743091716077E-005
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14  (-0.290637810331425,0.222855097749120)
 Born           0   968.605128247464     
 Born           1  2.957685970311565E-002
 Born           2  4.448795632330233E-005
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15  (-0.254923269162796,0.222855097749120)
 Born           0   958.432172137808     
 Born           1  2.921795375845007E-002
 Born           2  4.393917610080961E-005
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16  (-0.217793173183042,0.222855097749120)
 Born           0   948.615524605716     
 Born           1  2.885869464141156E-002
 Born           2  4.338713623997436E-005
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17  (-0.179641110301816,0.222855097749120)
 Born           0   939.242399936753     
 Born           1  2.850134105926188E-002
 Born           2  4.283468638632401E-005
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18  (-0.140871501612255,0.222855097749120)
 Born           0   930.255712606523     
 Born           1  2.814473655029059E-002
 Born           2  4.227964590973556E-005
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19  (-0.101895314387745,0.222855097749120)
 Born           0   921.375787666720     
 Born           1  2.778256586960539E-002
 Born           2  4.171242817511735E-005
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20  (-6.312570569818364E-002,0.222855097749120)
 Born           0   912.003616811854     
 Born           1  2.740129191570759E-002
 Born           2  4.111333039986258E-005
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21  (-2.497364281695788E-002,0.222855097749120)
 Born           0   901.128457292092     
 Born           1  2.697836533587904E-002
 Born           2  4.045027590865020E-005
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22  (1.215645316279651E-002,0.222855097749120)
 Born           0   887.301143619398     
 Born           1  2.648218532950323E-002
 Born           2  3.967891845010032E-005
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23  (4.787099433142478E-002,0.222855097749120)
 Born           0   868.783106361438     
 Born           1  2.587635463222962E-002
 Born           2  3.874853553914670E-005
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24  (8.179139815443473E-002,0.222855097749120)
 Born           0   843.987114616754     
 Born           1  2.513069963963708E-002
 Born           2  3.761733648785051E-005
 CALCTMAT: IE=          25  ATOM:           1
 energy:          25  (0.113558100650156,0.222855097749120)
 Born           0   812.191025552260     
 Born           1  2.423796620092011E-002
 Born           2  3.627604759973413E-005
 CALCTMAT: IE=          26  ATOM:           1
 energy:          26  (0.142834368064159,0.222855097749120)
 Born           0   774.210060582892     
 Born           1  2.322793961089981E-002
 Born           2  3.476829529365605E-005
 CALCTMAT: IE=          27  ATOM:           1
 energy:          27  (0.169309866758041,0.222855097749120)
 Born           0   732.517009475551     
 Born           1  2.216689012439945E-002
 Born           2  3.319028763638757E-005
 CALCTMAT: IE=          28  ATOM:           1
 energy:          28  (0.192703953793246,0.222855097749120)
 Born           0   690.582571401498     
 Born           1  2.113857051866522E-002
 Born           2  3.166381386843885E-005
 CALCTMAT: IE=          29  ATOM:           1
 energy:          29  (0.212768654295281,0.222855097749120)
 Born           0   651.822866042126     
 Born           1  2.021822195069259E-002
 Born           2  3.029865056735743E-005
 CALCTMAT: IE=          30  ATOM:           1
 energy:          30  (0.229291297467910,0.222855097749120)
 Born           0   618.802743903572     
 Born           1  1.945569656484693E-002
 Born           2  2.916778549715208E-005
 CALCTMAT: IE=          31  ATOM:           1
 energy:          31  (0.242096798759785,0.222855097749120)
 Born           0   593.010507638696     
 Born           1  1.887371205909706E-002
 Born           2  2.830459766182894E-005
 CALCTMAT: IE=          32  ATOM:           1
 energy:          32  (0.251049664495214,0.222855097749120)
 Born           0   575.073244012597     
 Born           1  1.847608188541273E-002
 Born           2  2.771474302092841E-005
 CALCTMAT: IE=          33  ATOM:           1
 energy:          33  (0.256057005527350,0.222855097749120)
 Born           0   565.123862726414     
 Born           1  1.825807544069161E-002
 Born           2  2.739129994796326E-005
 CALCTMAT: IE=          34  ATOM:           1
 energy:          34  (0.275035550557062,0.222855097749120)
 Born           0   528.319497426890     
 Born           1  1.746780876355331E-002
 Born           2  2.621845764984434E-005
 CALCTMAT: IE=          35  ATOM:           1
 energy:          35  (0.336098453849651,0.222855097749120)
 Born           0   427.283034027247     
 Born           1  1.543739223830835E-002
 Born           2  2.320029250362716E-005
 CALCTMAT: IE=          36  ATOM:           1
 energy:          36  (0.395834186612139,0.222855097749120)
 Born           0   362.096566871383     
 Born           1  1.423592190731123E-002
 Born           2  2.140584664759733E-005
 CALCTMAT: IE=          37  ATOM:           1
 energy:          37  (0.409241000000000,0.206936876481326)
 Born           0   339.727237479816     
 Born           1  1.375825889174183E-002
 Born           2  2.070260591904119E-005
 CALCTMAT: IE=          38  ATOM:           1
 energy:          38  (0.409241000000000,0.175100433945737)
 Born           0   311.447193232586     
 Born           1  1.309031471680309E-002
 Born           2  1.972860289134941E-005
 CALCTMAT: IE=          39  ATOM:           1
 energy:          39  (0.409241000000000,0.143263991410149)
 Born           0   297.048497571415     
 Born           1  1.231182248326886E-002
 Born           2  1.858949697000473E-005
 CALCTMAT: IE=          40  ATOM:           1
 energy:          40  (0.409241000000000,0.111427548874560)
 Born           0   299.920509126558     
 Born           1  1.144307717266548E-002
 Born           2  1.731497299867825E-005
 CALCTMAT: IE=          41  ATOM:           1
 energy:          41  (0.409241000000000,7.959110633897150E-002)
 Born           0   303.157339439790     
 Born           1  1.055143751785090E-002
 Born           2  1.600459308329569E-005
 CALCTMAT: IE=          42  ATOM:           1
 energy:          42  (0.409241000000000,4.775466380338290E-002)
 Born           0   306.793856011733     
 Born           1  9.773774529621665E-003
 Born           2  1.486094202499436E-005
 CALCTMAT: IE=          43  ATOM:           1
 energy:          43  (0.409241000000000,1.591822126779430E-002)
 Born           0   310.868629696771     
 Born           1  9.303993395894989E-003
 Born           2  1.417052249147278E-005
           0 start tbref e-loop
TBREF: GREF for energy:    1   -0.50000000    0.02511614
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    2   -0.50000000    0.11142755
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    3   -0.50000000    0.19773896
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    4   -0.49882382    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    5   -0.49381648    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    6   -0.48486361    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    7   -0.47205811    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    8   -0.45553547    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:    9   -0.43547077    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   10   -0.41207668    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   11   -0.38560118    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   12   -0.35632492    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   13   -0.32455821    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   14   -0.29063781    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   15   -0.25492327    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   16   -0.21779317    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   17   -0.17964111    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   18   -0.14087150    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   19   -0.10189531    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   20   -0.06312571    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   21   -0.02497364    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   22    0.01215645    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   23    0.04787099    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   24    0.08179140    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   25    0.11355810    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   26    0.14283437    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   27    0.16930987    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   28    0.19270395    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   29    0.21276865    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   30    0.22929130    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   31    0.24209680    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   32    0.25104966    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   33    0.25605701    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   34    0.27503555    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   35    0.33609845    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   36    0.39583419    0.22285510
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   37    0.40924100    0.20693688
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   38    0.40924100    0.17510043
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   39    0.40924100    0.14326399
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   40    0.40924100    0.11142755
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   41    0.40924100    0.07959111
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   42    0.40924100    0.04775466
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
TBREF: GREF for energy:   43    0.40924100    0.01591822
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
===============================================================================
                              < KKR1a finished >
===============================================================================

===============================================================================
      Inversion algorithm used : FULL MATRIX                        
===============================================================================
 ************ IE =   1 ENERGY =  -0.500000   0.025116 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   2 ENERGY =  -0.500000   0.111428 KMESH =   3
 kkrmat k loop:          10           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 10,#of points= 10
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =   3 ENERGY =  -0.500000   0.197739 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   4 ENERGY =  -0.498824   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   5 ENERGY =  -0.493816   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   6 ENERGY =  -0.484864   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   7 ENERGY =  -0.472058   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   8 ENERGY =  -0.455535   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =   9 ENERGY =  -0.435471   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  10 ENERGY =  -0.412077   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  11 ENERGY =  -0.385601   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  12 ENERGY =  -0.356325   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  13 ENERGY =  -0.324558   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  14 ENERGY =  -0.290638   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  15 ENERGY =  -0.254923   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  16 ENERGY =  -0.217793   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  17 ENERGY =  -0.179641   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  18 ENERGY =  -0.140872   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  19 ENERGY =  -0.101895   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  20 ENERGY =  -0.063126   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  21 ENERGY =  -0.024974   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  22 ENERGY =   0.012156   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  23 ENERGY =   0.047871   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  24 ENERGY =   0.081791   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  25 ENERGY =   0.113558   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  26 ENERGY =   0.142834   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  27 ENERGY =   0.169310   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  28 ENERGY =   0.192704   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  29 ENERGY =   0.212769   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  30 ENERGY =   0.229291   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  31 ENERGY =   0.242097   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  32 ENERGY =   0.251050   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  33 ENERGY =   0.256057   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  34 ENERGY =   0.275036   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  35 ENERGY =   0.336098   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  36 ENERGY =   0.395834   0.222855 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  37 ENERGY =   0.409241   0.206937 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  38 ENERGY =   0.409241   0.175100 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  39 ENERGY =   0.409241   0.143264 KMESH =   4
 kkrmat k loop:           4           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 4,#of points= 4
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||
 ************ IE =  40 ENERGY =   0.409241   0.111428 KMESH =   3
 kkrmat k loop:          10           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 10,#of points= 10
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  41 ENERGY =   0.409241   0.079591 KMESH =   3
 kkrmat k loop:          10           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 10,#of points= 10
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||
 ************ IE =  42 ENERGY =   0.409241   0.047755 KMESH =   2
 kkrmat k loop:          20           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 20,#of points= 20
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||
 ************ IE =  43 ENERGY =   0.409241   0.015918 KMESH =   1
 kkrmat k loop:          47           1
 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 47,#of points= 47
 ==========================================
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 ||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 ==== DISTRIBUTION OF POINTS ON TASKS: ====
Task 0 treats points 1 to 1,#of points= 1
 ==========================================
 atom           1
 energy           1 (-0.500000000000000,2.511614065458324E-002)
 Born           0   1057.71154464119     
 Born           1  3.237923188442274E-002
 Born           2  4.925978662378078E-005
 energy           2 (-0.500000000000000,0.111427548874560)
 Born           0   1053.92097529973     
 Born           1  3.225152905351800E-002
 Born           2  4.883137100790801E-005
 energy           3 (-0.500000000000000,0.197738957094537)
 Born           0   1045.97340966823     
 Born           1  3.204729662439312E-002
 Born           2  4.829296811129259E-005
 energy           4 (-0.498823821527350,0.222855097749120)
 Born           0   1042.56451855061     
 Born           1  3.196215138432158E-002
 Born           2  4.809896949611749E-005
 energy           5 (-0.493816480495214,0.222855097749120)
 Born           0   1040.50624850430     
 Born           1  3.189896260381201E-002
 Born           2  4.800374809709602E-005
 energy           6 (-0.484863614759785,0.222855097749120)
 Born           0   1036.85848760571     
 Born           1  3.178667258700762E-002
 Born           2  4.783450035652156E-005
 energy           7 (-0.472058113467910,0.222855097749120)
 Born           0   1031.71368654367     
 Born           1  3.162760560686136E-002
 Born           2  4.759466879791047E-005
 energy           8 (-0.455535470295281,0.222855097749120)
 Born           0   1025.20346172298     
 Born           1  3.142507504950584E-002
 Born           2  4.728915582925110E-005
 energy           9 (-0.435470769793246,0.222855097749120)
 Born           0   1017.49465212165     
 Born           1  3.118327875616551E-002
 Born           2  4.692416153003298E-005
 energy          10 (-0.412076682758041,0.222855097749120)
 Born           0   1008.78490032217     
 Born           1  3.090718485873800E-002
 Born           2  4.650700618946787E-005
 energy          11 (-0.385601184064159,0.222855097749120)
 Born           0   999.297064207301     
 Born           1  3.060238780587222E-002
 Born           2  4.604590627143190E-005
 energy          12 (-0.356324916650156,0.222855097749120)
 Born           0   989.272074627658     
 Born           1  3.027492518570426E-002
 Born           2  4.554969015506087E-005
 energy          13 (-0.324558214154435,0.222855097749120)
 Born           0   978.959569271430     
 Born           1  2.993103974216647E-002
 Born           2  4.502743091716077E-005
 energy          14 (-0.290637810331425,0.222855097749120)
 Born           0   968.605128247464     
 Born           1  2.957685970311565E-002
 Born           2  4.448795632330233E-005
 energy          15 (-0.254923269162796,0.222855097749120)
 Born           0   958.432172137808     
 Born           1  2.921795375845007E-002
 Born           2  4.393917610080961E-005
 energy          16 (-0.217793173183042,0.222855097749120)
 Born           0   948.615524605716     
 Born           1  2.885869464141156E-002
 Born           2  4.338713623997436E-005
 energy          17 (-0.179641110301816,0.222855097749120)
 Born           0   939.242399936753     
 Born           1  2.850134105926188E-002
 Born           2  4.283468638632401E-005
 energy          18 (-0.140871501612255,0.222855097749120)
 Born           0   930.255712606523     
 Born           1  2.814473655029059E-002
 Born           2  4.227964590973556E-005
 energy          19 (-0.101895314387745,0.222855097749120)
 Born           0   921.375787666720     
 Born           1  2.778256586960539E-002
 Born           2  4.171242817511735E-005
 energy          20 (-6.312570569818364E-002,0.222855097749120)
 Born           0   912.003616811854     
 Born           1  2.740129191570759E-002
 Born           2  4.111333039986258E-005
 energy          21 (-2.497364281695788E-002,0.222855097749120)
 Born           0   901.128457292092     
 Born           1  2.697836533587904E-002
 Born           2  4.045027590865020E-005
 energy          22 (1.215645316279651E-002,0.222855097749120)
 Born           0   887.301143619398     
 Born           1  2.648218532950323E-002
 Born           2  3.967891845010032E-005
 energy          23 (4.787099433142478E-002,0.222855097749120)
 Born           0   868.783106361438     
 Born           1  2.587635463222962E-002
 Born           2  3.874853553914670E-005
 energy          24 (8.179139815443473E-002,0.222855097749120)
 Born           0   843.987114616754     
 Born           1  2.513069963963708E-002
 Born           2  3.761733648785051E-005
 energy          25 (0.113558100650156,0.222855097749120)
 Born           0   812.191025552260     
 Born           1  2.423796620092011E-002
 Born           2  3.627604759973413E-005
 energy          26 (0.142834368064159,0.222855097749120)
 Born           0   774.210060582892     
 Born           1  2.322793961089981E-002
 Born           2  3.476829529365605E-005
 energy          27 (0.169309866758041,0.222855097749120)
 Born           0   732.517009475551     
 Born           1  2.216689012439945E-002
 Born           2  3.319028763638757E-005
 energy          28 (0.192703953793246,0.222855097749120)
 Born           0   690.582571401498     
 Born           1  2.113857051866522E-002
 Born           2  3.166381386843885E-005
 energy          29 (0.212768654295281,0.222855097749120)
 Born           0   651.822866042126     
 Born           1  2.021822195069259E-002
 Born           2  3.029865056735743E-005
 energy          30 (0.229291297467910,0.222855097749120)
 Born           0   618.802743903572     
 Born           1  1.945569656484693E-002
 Born           2  2.916778549715208E-005
 energy          31 (0.242096798759785,0.222855097749120)
 Born           0   593.010507638696     
 Born           1  1.887371205909706E-002
 Born           2  2.830459766182894E-005
 energy          32 (0.251049664495214,0.222855097749120)
 Born           0   575.073244012597     
 Born           1  1.847608188541273E-002
 Born           2  2.771474302092841E-005
 energy          33 (0.256057005527350,0.222855097749120)
 Born           0   565.123862726414     
 Born           1  1.825807544069161E-002
 Born           2  2.739129994796326E-005
 energy          34 (0.275035550557062,0.222855097749120)
 Born           0   528.319497426890     
 Born           1  1.746780876355331E-002
 Born           2  2.621845764984434E-005
 energy          35 (0.336098453849651,0.222855097749120)
 Born           0   427.283034027247     
 Born           1  1.543739223830835E-002
 Born           2  2.320029250362716E-005
 energy          36 (0.395834186612139,0.222855097749120)
 Born           0   362.096566871383     
 Born           1  1.423592190731123E-002
 Born           2  2.140584664759733E-005
 energy          37 (0.409241000000000,0.206936876481326)
 Born           0   339.727237479816     
 Born           1  1.375825889174183E-002
 Born           2  2.070260591904119E-005
 energy          38 (0.409241000000000,0.175100433945737)
 Born           0   311.447193232586     
 Born           1  1.309031471680309E-002
 Born           2  1.972860289134941E-005
 energy          39 (0.409241000000000,0.143263991410149)
 Born           0   297.048497571415     
 Born           1  1.231182248326886E-002
 Born           2  1.858949697000473E-005
 energy          40 (0.409241000000000,0.111427548874560)
 Born           0   299.920509126558     
 Born           1  1.144307717266548E-002
 Born           2  1.731497299867825E-005
 energy          41 (0.409241000000000,7.959110633897150E-002)
 Born           0   303.157339439790     
 Born           1  1.055143751785090E-002
 Born           2  1.600459308329569E-005
 energy          42 (0.409241000000000,4.775466380338290E-002)
 Born           0   306.793856011733     
 Born           1  9.773774529621665E-003
 Born           2  1.486094202499436E-005
 energy          43 (0.409241000000000,1.591822126779430E-002)
 Born           0   310.868629696771     
 Born           1  9.303993395894989E-003
 Born           2  1.417052249147278E-005
 
############################################
        l-decomposed valence charges
############################################
 
   ATOM        Ne        
   ==========================
      1   s =  0.69584902
          p =  0.64821639
          d =  9.62662403
          ns  -0.00519303
          -------------------
          TOT 10.96549641
 
############################################
 
 Sum of valence charges of atoms (local summation)   10.9654964052996     
 
##############################################################################
                                 CORE  STATES
##############################################################################
    nuclear charge   29.000000         core charge =    18.000000
 
##############################################################################
 
===============================================================================
                              < KKR1c finished >
===============================================================================


*******************************************************************************
                   ****** ITERATION :   1 OUT OF   1 ******
*******************************************************************************

  Atom    1 charge in wigner seitz cell = 28.965496
 
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =    -0.034504
 
                old E Fermi   0.4092410000 Delta E_F =  -0.51057608E-02
                new E FERMI   0.4143467608  DOS(E_F) =     6.757777
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1   -0.034504    -0.006792
 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.    22.343768184  VAV INT.   -15.565022266  VMT ZERO     0.696615814
===============================================================================

 MIXSTR  1.000000000000000E-002
      rms-error for atom  1 :v+ + v- =  1.5896D-01
      rms-error non spherical contribution for atom   1 :v+ + v- =  8.0083D-02
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  1.7800D-01
-------------------------------------------------------------------------------
                    mixing factor used :     1.00D-02
===============================================================================

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

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.32056237 p =  -431.55767768

       valence  contribution :  s =     0.04390628 p =     0.09613993
                                d =     1.93268956
                                ns     -0.00023465
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1900.80573893
                                   band energy per atom :    2.0725011168

     coulomb  contribution :   0   1437.57571070  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4     -0.00044110
     --------------------------------------------------------------------
     tot. coulomb contribution :   1437.57526960

     ex.-cor. contribution :   0   -130.82622787  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.00253925
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :   -130.82368862

     eff. pot. contribution     :  -2710.79473161
     total double counting contribution                 :  -1404.04315063
                                   sum of band energies :    2.0725011168
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -3304.84888955
                                eV  :           -44965.11302146
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
