# serial: JuKKR_v3.1-1953-ga8f14635_gnu_20231110122021
 atom:            1
 CALCTMAT: IE=           1  ATOM:           1
 energy:           1        (-0.31649338871299998,3.97955531694857510E-003)
 Born           0   1004.9804145687809     
 Born           1   3.0766939950217433E-002
 Born           2   4.7955115197717824E-005
 writing tmat to file           1           1           1           9           9
 CALCTMAT: IE=           2  ATOM:           1
 energy:           2        (-0.30488833960489470,3.97955531694857510E-003)
 Born           0   1003.1076471223901     
 Born           1   3.0690860594957646E-002
 Born           2   4.7854026021802531E-005
 writing tmat to file           2           1           1           9           9
 CALCTMAT: IE=           3  ATOM:           1
 energy:           3        (-0.29328329049678947,3.97955531694857510E-003)
 Born           0   1001.4455343015698     
 Born           1   3.0619556069873557E-002
 Born           2   4.7760945798655462E-005
 writing tmat to file           3           1           1           9           9
 CALCTMAT: IE=           4  ATOM:           1
 energy:           4        (-0.28167824138868419,3.97955531694857510E-003)
 Born           0   1000.0066898115062     
 Born           1   3.0553310184004711E-002
 Born           2   4.7676356113680993E-005
 writing tmat to file           4           1           1           9           9
 CALCTMAT: IE=           5  ATOM:           1
 energy:           5        (-0.27007319228057891,3.97955531694857510E-003)
 Born           0   998.80497674646574     
 Born           1   3.0492434938326804E-002
 Born           2   4.7600786310891438E-005
 writing tmat to file           5           1           1           9           9
 CALCTMAT: IE=           6  ATOM:           1
 energy:           6        (-0.25846814317247369,3.97955531694857510E-003)
 Born           0   997.85566408688840     
 Born           1   3.0437274065604172E-002
 Born           2   4.7534819547088880E-005
 writing tmat to file           6           1           1           9           9
 CALCTMAT: IE=           7  ATOM:           1
 energy:           7        (-0.24686309406436840,3.97955531694857510E-003)
 Born           0   997.17560736712846     
 Born           1   3.0388207117688949E-002
 Born           2   4.7479099532985705E-005
 writing tmat to file           7           1           1           9           9
 CALCTMAT: IE=           8  ATOM:           1
 energy:           8        (-0.23525804495626312,3.97955531694857510E-003)
 Born           0   996.78345799222222     
 Born           1   3.0345654201902588E-002
 Born           2   4.7434338686084441E-005
 writing tmat to file           8           1           1           9           9
 CALCTMAT: IE=           9  ATOM:           1
 energy:           9        (-0.22365299584815787,3.97955531694857510E-003)
 Born           0   996.69990665876446     
 Born           1   3.0310081489901594E-002
 Born           2   4.7401327232045628E-005
 writing tmat to file           9           1           1           9           9
 CALCTMAT: IE=          10  ATOM:           1
 energy:          10        (-0.21204794674005262,3.97955531694857510E-003)
 Born           0   996.94796755856885     
 Born           1   3.0282007650356296E-002
 Born           2   4.7380944238663804E-005
 writing tmat to file          10           1           1           9           9
 CALCTMAT: IE=          11  ATOM:           1
 energy:          11        (-0.20044289763194734,3.97955531694857510E-003)
 Born           0   997.55331158667411     
 Born           1   3.0262011391808511E-002
 Born           2   4.7374170098729370E-005
 writing tmat to file          11           1           1           9           9
 CALCTMAT: IE=          12  ATOM:           1
 energy:          12        (-0.18883784852384208,3.97955531694857510E-003)
 Born           0   998.54465873279264     
 Born           1   3.0250740345639359E-002
 Born           2   4.7382101538802094E-005
 writing tmat to file          12           1           1           9           9
 CALCTMAT: IE=          13  ATOM:           1
 energy:          13        (-0.17723279941573683,3.97955531694857510E-003)
 Born           0   999.95424233618689     
 Born           1   3.0248921575934482E-002
 Born           2   4.7405969321775892E-005
 writing tmat to file          13           1           1           9           9
 CALCTMAT: IE=          14  ATOM:           1
 energy:          14        (-0.16562775030763155,3.97955531694857510E-003)
 Born           0   1001.8183611025804     
 Born           1   3.0257374074904950E-002
 Born           2   4.7447158956901395E-005
 writing tmat to file          14           1           1           9           9
 CALCTMAT: IE=          15  ATOM:           1
 energy:          15        (-0.15402270119952630,3.97955531694857510E-003)
 Born           0   1004.1780389568094     
 Born           1   3.0277023695864234E-002
 Born           2   4.7507235881405037E-005
 writing tmat to file          15           1           1           9           9
 CALCTMAT: IE=          16  ATOM:           1
 energy:          16        (-0.14241765209142102,3.97955531694857510E-003)
 Born           0   1007.0798182666766     
 Born           1   3.0308921097131653E-002
 Born           2   4.7587975008900220E-005
 writing tmat to file          16           1           1           9           9
 CALCTMAT: IE=          17  ATOM:           1
 energy:          17        (-0.13081260298331576,3.97955531694857510E-003)
 Born           0   1010.5767191857421     
 Born           1   3.0354263428791321E-002
 Born           2   4.7691396869381205E-005
 writing tmat to file          17           1           1           9           9
 CALCTMAT: IE=          18  ATOM:           1
 energy:          18        (-0.11920755387521050,3.97955531694857510E-003)
 Born           0   1014.7294074829534     
 Born           1   3.0414420701051992E-002
 Born           2   4.7819811089728595E-005
 writing tmat to file          18           1           1           9           9
 CALCTMAT: IE=          19  ATOM:           1
 energy:          19        (-0.10760250476710523,3.97955531694857510E-003)
 Born           0   1019.6076262072278     
 Born           1   3.0490968051007029E-002
 Born           2   4.7975868683304780E-005
 writing tmat to file          19           1           1           9           9
 CALCTMAT: IE=          20  ATOM:           1
 energy:          20   (-9.59974556589999750E-002,3.97955531694857510E-003)
 Born           0   1025.2919642744089     
 Born           1   3.0585725479613916E-002
 Born           2   4.8162626558807263E-005
 writing tmat to file          20           1           1           9           9
 CALCTMAT: IE=          21  ATOM:           1
 energy:          21   (-8.43924065508947080E-002,3.97955531694857510E-003)
 Born           0   1031.8760596758812     
 Born           1   3.0700807099095683E-002
 Born           2   4.8383625036629896E-005
 writing tmat to file          21           1           1           9           9
 CALCTMAT: IE=          22  ATOM:           1
 energy:          22   (-7.27873574427894410E-002,3.97955531694857510E-003)
 Born           0   1039.4693697776818     
 Born           1   3.0838682491398955E-002
 Born           2   4.8642981433904414E-005
 writing tmat to file          22           1           1           9           9
 CALCTMAT: IE=          23  ATOM:           1
 energy:          23   (-6.11823083346841809E-002,3.97955531694857510E-003)
 Born           0   1048.2006914437729     
 Born           1   3.1002253328642166E-002
 Born           2   4.8945499638070324E-005
 writing tmat to file          23           1           1           9           9
 CALCTMAT: IE=          24  ATOM:           1
 energy:          24   (-4.95772592265789208E-002,3.97955531694857510E-003)
 Born           0   1058.2226886943374     
 Born           1   3.1194948369761156E-002
 Born           2   4.9296786050017059E-005
 writing tmat to file          24           1           1           9           9
 CALCTMAT: IE=          25  ATOM:           1
 energy:          25   (-3.79722101184736538E-002,3.97955531694857510E-003)
 Born           0   1069.7178028211474     
 Born           1   3.1420836577049693E-002
 Born           2   4.9703327710525181E-005
 writing tmat to file          25           1           1           9           9
 CALCTMAT: IE=          26  ATOM:           1
 energy:          26   (-2.63671610103683902E-002,3.97955531694857510E-003)
 Born           0   1082.9061181083507     
 Born           1   3.1684735998156660E-002
 Born           2   5.0172319556438772E-005
 writing tmat to file          26           1           1           9           9
 CALCTMAT: IE=          27  ATOM:           1
 energy:          27   (-1.47621119022631267E-002,3.97955531694857510E-003)
 Born           0   1098.0561455212141     
 Born           1   3.1992129797211638E-002
 Born           2   5.0709896747572485E-005
 writing tmat to file          27           1           1           9           9
 CALCTMAT: IE=          28  ATOM:           1
 energy:          28   (-3.15706279415786314E-003,3.97955531694857510E-003)
 Born           0   1115.5005213507129     
 Born           1   3.2346068447040494E-002
 Born           2   5.1299163677359973E-005
 writing tmat to file          28           1           1           9           9
 CALCTMAT: IE=          29  ATOM:           1
 energy:          29    (8.44798631394740041E-003,3.97955531694857510E-003)
 Born           0   1135.6592391223178     
 Born           1   3.2736189795930661E-002
 Born           2   5.1826018160596733E-005
 writing tmat to file          29           1           1           9           9
 CALCTMAT: IE=          30  ATOM:           1
 energy:          30    (2.00530354220526640E-002,3.97955531694857510E-003)
 Born           0   1159.0462314521808     
 Born           1   3.3206643563354885E-002
 Born           2   5.2520380382200237E-005
 writing tmat to file          30           1           1           9           9
 CALCTMAT: IE=          31  ATOM:           1
 energy:          31    (3.16580845301579275E-002,3.97955531694857510E-003)
 Born           0   1186.2889709838707     
 Born           1   3.3769964846529998E-002
 Born           2   5.3395313010474602E-005
 writing tmat to file          31           1           1           9           9
 CALCTMAT: IE=          32  ATOM:           1
 energy:          32    (4.32631336382631876E-002,3.97955531694857510E-003)
 Born           0   1218.1880812580946     
 Born           1   3.4441007402489121E-002
 Born           2   5.4460278675037023E-005
 writing tmat to file          32           1           1           9           9
 CALCTMAT: IE=          33  ATOM:           1
 energy:          33    (5.48681827463684546E-002,3.97955531694857510E-003)
 Born           0   1255.7869731658523     
 Born           1   3.5241898579909788E-002
 Born           2   5.5745564417739226E-005
 writing tmat to file          33           1           1           9           9
 CALCTMAT: IE=          34  ATOM:           1
 energy:          34    (6.64732318544737216E-002,3.97955531694857510E-003)
 Born           0   1300.4720823835951     
 Born           1   3.6202971863888656E-002
 Born           2   5.7297427951163551E-005
 writing tmat to file          34           1           1           9           9
 CALCTMAT: IE=          35  ATOM:           1
 energy:          35    (7.80782809625789886E-002,3.97955531694857510E-003)
 Born           0   1354.1262502217455     
 Born           1   3.7365834057449872E-002
 Born           2   5.9181335800200073E-005
 writing tmat to file          35           1           1           9           9
 CALCTMAT: IE=          36  ATOM:           1
 energy:          36    (8.96833300706842418E-002,3.97955531694857510E-003)
 Born           0   1419.3720146211765     
 Born           1   3.8788636001913887E-002
 Born           2   6.1489736101887513E-005
 writing tmat to file          36           1           1           9           9
 CALCTMAT: IE=          37  ATOM:           1
 energy:          37         (0.10128837917878951,3.97955531694857510E-003)
 Born           0   1499.9730148482893     
 Born           1   4.0554900253258579E-002
 Born           2   6.4355741365083896E-005
 writing tmat to file          37           1           1           9           9
 CALCTMAT: IE=          38  ATOM:           1
 energy:          38         (0.11289342828689478,3.97955531694857510E-003)
 Born           0   1601.5276163533572     
 Born           1   4.2788811451930295E-002
 Born           2   6.7977017522376782E-005
 writing tmat to file          38           1           1           9           9
 CALCTMAT: IE=          39  ATOM:           1
 energy:          39         (0.12449847739500003,3.97955531694857510E-003)
 Born           0   1732.7360607762075     
 Born           1   4.5683120946197399E-002
 Born           2   7.2659266071796008E-005
 writing tmat to file          39           1           1           9           9
 CALCTMAT: IE=          40  ATOM:           1
 energy:          40         (0.13610352650310531,3.97955531694857510E-003)
 Born           0   1907.8790979101693     
 Born           1   4.9553598891921846E-002
 Born           2   7.8900495834564860E-005
 writing tmat to file          40           1           1           9           9
 CALCTMAT: IE=          41  ATOM:           1
 energy:          41         (0.14770857561121056,3.97955531694857510E-003)
 Born           0   2152.1018776547930     
 Born           1   5.4954713875928832E-002
 Born           2   8.7568290721964378E-005
 writing tmat to file          41           1           1           9           9
 CALCTMAT: IE=          42  ATOM:           1
 energy:          42         (0.15931362471931582,3.97955531694857510E-003)
 Born           0   2514.0070030478778     
 Born           1   6.2954027122380213E-002
 Born           2   1.0031464111489269E-004
 writing tmat to file          42           1           1           9           9
 CALCTMAT: IE=          43  ATOM:           1
 energy:          43         (0.17091867382742110,3.97955531694857510E-003)
 Born           0   3100.5170918168324     
 Born           1   7.5886734728849700E-002
 Born           2   1.2069546209909890E-004
 writing tmat to file          43           1           1           9           9
 CALCTMAT: IE=          44  ATOM:           1
 energy:          44         (0.18252372293552635,3.97955531694857510E-003)
 Born           0   4195.6305156629223     
 Born           1   9.9900194594091885E-002
 Born           2   1.5785063768693235E-004
 writing tmat to file          44           1           1           9           9
 CALCTMAT: IE=          45  ATOM:           1
 energy:          45         (0.19412877204363160,3.97955531694857510E-003)
 Born           0   6782.3671081531375     
 Born           1  0.15598424785311377     
 Born           2   2.4231954135678794E-004
 writing tmat to file          45           1           1           9           9
 CALCTMAT: IE=          46  ATOM:           1
 energy:          46         (0.20573382115173688,3.97955531694857510E-003)
 Born           0   12400.554657257484     
 Born           1  0.27981528469948097     
 Born           2   4.6730928365752798E-004
 writing tmat to file          46           1           1           9           9
 CALCTMAT: IE=          47  ATOM:           1
 energy:          47         (0.21733887025984214,3.97955531694857510E-003)
 Born           0   6644.4301603307940     
 Born           1  0.14781288733572345     
 Born           2   2.6815381055239900E-004
 writing tmat to file          47           1           1           9           9
 CALCTMAT: IE=          48  ATOM:           1
 energy:          48         (0.22894391936794742,3.97955531694857510E-003)
 Born           0   3375.0243809190038     
 Born           1   7.1072732978074676E-002
 Born           2   1.2753502699051921E-004
 writing tmat to file          48           1           1           9           9
 CALCTMAT: IE=          49  ATOM:           1
 energy:          49         (0.24054896847605267,3.97955531694857510E-003)
 Born           0   2088.4976764913545     
 Born           1   4.1305394112471229E-002
 Born           2   7.4469937020763452E-005
 writing tmat to file          49           1           1           9           9
 CALCTMAT: IE=          50  ATOM:           1
 energy:          50         (0.25215401758415795,3.97955531694857510E-003)
 Born           0   1427.8159310416679     
 Born           1   2.6148023611312993E-002
 Born           2   4.7919972149306218E-005
 writing tmat to file          50           1           1           9           9
 CALCTMAT: IE=          51  ATOM:           1
 energy:          51         (0.26375906669226318,3.97955531694857510E-003)
 Born           0   1029.9716871195033     
 Born           1   1.7073156696159889E-002
 Born           2   3.2188753639897373E-005
 writing tmat to file          51           1           1           9           9
 CALCTMAT: IE=          52  ATOM:           1
 energy:          52         (0.27536411580036846,3.97955531694857510E-003)
 Born           0   765.57020963287925     
 Born           1   1.1071298501605384E-002
 Born           2   2.1851274227836851E-005
 writing tmat to file          52           1           1           9           9
 CALCTMAT: IE=          53  ATOM:           1
 energy:          53         (0.28696916490847374,3.97955531694857510E-003)
 Born           0   577.83354236421019     
 Born           1   6.8320785339817062E-003
 Born           2   1.4575952822102841E-005
 writing tmat to file          53           1           1           9           9
 CALCTMAT: IE=          54  ATOM:           1
 energy:          54         (0.29857421401657896,3.97955531694857510E-003)
 Born           0   438.09376247957721     
 Born           1   3.7043396400336104E-003
 Born           2   9.2048496830179913E-006
 writing tmat to file          54           1           1           9           9
 CALCTMAT: IE=          55  ATOM:           1
 energy:          55         (0.31017926312468425,3.97955531694857510E-003)
 Born           0   345.33761862759002     
 Born           1   1.3822525776120576E-003
 Born           2   5.1084336532207335E-006
 writing tmat to file          55           1           1           9           9
 CALCTMAT: IE=          56  ATOM:           1
 energy:          56         (0.32178431223278953,3.97955531694857510E-003)
 Born           0   341.47667047297233     
 Born           1   9.3929070324204258E-004
 Born           2   2.3182549487478030E-006
 writing tmat to file          56           1           1           9           9
 CALCTMAT: IE=          57  ATOM:           1
 energy:          57         (0.33338936134089481,3.97955531694857510E-003)
 Born           0   337.58611710740774     
 Born           1   2.3214886701024965E-003
 Born           2   1.4384810763213040E-006
 writing tmat to file          57           1           1           9           9
 CALCTMAT: IE=          58  ATOM:           1
 energy:          58         (0.34499441044900003,3.97955531694857510E-003)
 Born           0   333.66941502751985     
 Born           1   3.5566738678324515E-003
 Born           2   3.1259933036558968E-006
 writing tmat to file          58           1           1           9           9
 CALCTMAT: IE=          59  ATOM:           1
 energy:          59         (0.35659945955710531,3.97955531694857510E-003)
 Born           0   329.72998127757086     
 Born           1   4.5982072995685028E-003
 Born           2   4.8723460337204688E-006
 writing tmat to file          59           1           1           9           9
 CALCTMAT: IE=          60  ATOM:           1
 energy:          60         (0.36820450866521059,3.97955531694857510E-003)
 Born           0   325.77118346342303     
 Born           1   5.4794736131926489E-003
 Born           2   6.3634065659951518E-006
 writing tmat to file          60           1           1           9           9
 CALCTMAT: IE=          61  ATOM:           1
 energy:          61         (0.37980955777331582,3.97955531694857510E-003)
 Born           0   321.79633050365345     
 Born           1   6.2307579869013445E-003
 Born           2   7.6382264353681708E-006
 writing tmat to file          61           1           1           9           9
 CALCTMAT: IE=          62  ATOM:           1
 energy:          62         (0.39141460688142110,3.97955531694857510E-003)
 Born           0   317.80866413988906     
 Born           1   6.8759729569203261E-003
 Born           2   8.7349347413363946E-006
 writing tmat to file          62           1           1           9           9
 CALCTMAT: IE=          63  ATOM:           1
 energy:          63         (0.40301965598952638,3.97955531694857510E-003)
 Born           0   313.81135122037620     
 Born           1   7.4337567115435755E-003
 Born           2   9.6844516870884658E-006
 writing tmat to file          63           1           1           9           9
 CALCTMAT: IE=          64  ATOM:           1
 energy:          64         (0.41462470509763161,3.97955531694857510E-003)
 Born           0   309.80747676300763     
 Born           1   7.9187295764939439E-003
 Born           2   1.0511321483564262E-005
 writing tmat to file          64           1           1           9           9
 CALCTMAT: IE=          65  ATOM:           1
 energy:          65         (0.42622975420573689,3.97955531694857510E-003)
 Born           0   305.80003779659722     
 Born           1   8.3424814986667543E-003
 Born           2   1.1235083185919282E-005
 writing tmat to file          65           1           1           9           9
 CALCTMAT: IE=          66  ATOM:           1
 energy:          66         (0.43783480331384217,3.97955531694857510E-003)
 Born           0   301.79193797227623     
 Born           1   8.7143027507607055E-003
 Born           2   1.1871422159531313E-005
 writing tmat to file          66           1           1           9           9
 CALCTMAT: IE=          67  ATOM:           1
 energy:          67         (0.44943985242194739,3.97955531694857510E-003)
 Born           0   297.78598293056996     
 Born           1   9.0417201273083198E-003
 Born           2   1.2433050866966849E-005
 writing tmat to file          67           1           1           9           9
 CALCTMAT: IE=          68  ATOM:           1
 energy:          68         (0.46104490153005268,3.97955531694857510E-003)
 Born           0   293.78487640402858     
 Born           1   9.3308926659800701E-003
 Born           2   1.2930370068096721E-005
 writing tmat to file          68           1           1           9           9
 CALCTMAT: IE=          69  ATOM:           1
 energy:          69         (0.47264995063815796,3.97955531694857510E-003)
 Born           0   289.79121703027965     
 Born           1   9.5869066587120251E-003
 Born           2   1.3371965521889866E-005
 writing tmat to file          69           1           1           9           9
 CALCTMAT: IE=          70  ATOM:           1
 energy:          70         (0.48425499974626318,3.97955531694857510E-003)
 Born           0   285.80749584611402     
 Born           1   9.8139980807509884E-003
 Born           2   1.3764983989447180E-005
 writing tmat to file          70           1           1           9           9
 CALCTMAT: IE=          71  ATOM:           1
 energy:          71         (0.49586004885436846,3.97955531694857510E-003)
 Born           0   281.83609442960238     
 Born           1   1.0015722203409252E-002
 Born           2   1.4115420412275095E-005
 writing tmat to file          71           1           1           9           9
 CALCTMAT: IE=          72  ATOM:           1
 energy:          72         (0.50746509796247374,3.97955531694857510E-003)
 Born           0   277.87928365437119     
 Born           1   1.0195084346657413E-002
 Born           2   1.4428339400393096E-005
 writing tmat to file          72           1           1           9           9
 CALCTMAT: IE=          73  ATOM:           1
 energy:          73         (0.51907014707057897,3.97955531694857510E-003)
 Born           0   273.93922301794055     
 Born           1   1.0354641716987649E-002
 Born           2   1.4708047954849060E-005
 writing tmat to file          73           1           1           9           9
 CALCTMAT: IE=          74  ATOM:           1
 energy:          74         (0.53067519617868431,3.97955531694857510E-003)
 Born           0   270.01796050442937     
 Born           1   1.0496583492909928E-002
 Born           2   1.4958231078368816E-005
 writing tmat to file          74           1           1           9           9
 CALCTMAT: IE=          75  ATOM:           1
 energy:          75         (0.54228024528678953,3.97955531694857510E-003)
 Born           0   266.11743294092531     
 Born           1   1.0622794374396680E-002
 Born           2   1.5182059527648911E-005
 writing tmat to file          75           1           1           9           9
 CALCTMAT: IE=          76  ATOM:           1
 energy:          76         (0.55388529439489476,3.97955531694857510E-003)
 Born           0   262.23946680636453     
 Born           1   1.0734905436531895E-002
 Born           2   1.5382275855324741E-005
 writing tmat to file          76           1           1           9           9
 CALCTMAT: IE=          77  ATOM:           1
 energy:          77         (0.56549034350300009,3.97955531694857510E-003)
 Born           0   258.38577945176996     
 Born           1   1.0834335144590016E-002
 Born           2   1.5561263945565957E-005
 writing tmat to file          77           1           1           9           9
 CALCTMAT: IE=          78  ATOM:           1
 energy:          78         (0.57709539261110532,3.97955531694857510E-003)
 Born           0   254.55798069116196     
 Born           1   1.0922322677697998E-002
 Born           2   1.5721105265717364E-005
 writing tmat to file          78           1           1           9           9
 CALCTMAT: IE=          79  ATOM:           1
 energy:          79         (0.58870044171921054,3.97955531694857510E-003)
 Born           0   250.75757472328021     
 Born           1   1.0999955190331381E-002
 Born           2   1.5863625077154232E-005
 writing tmat to file          79           1           1           9           9
 CALCTMAT: IE=          80  ATOM:           1
 energy:          80         (0.60030549082731588,3.97955531694857510E-003)
 Born           0   246.98596234540682     
 Born           1   1.1068190258107255E-002
 Born           2   1.5990430358814246E-005
 writing tmat to file          80           1           1           9           9
 CALCTMAT: IE=          81  ATOM:           1
 energy:          81         (0.61191053993542111,3.97955531694857510E-003)
 Born           0   243.24444342201042     
 Born           1   1.1127874471264749E-002
 Born           2   1.6102941154267295E-005
 writing tmat to file          81           1           1           9           9
 CALCTMAT: IE=          82  ATOM:           1
 energy:          82         (0.62351558904352633,3.97955531694857510E-003)
 Born           0   243.99986798398598     
 Born           1   1.1179758924255054E-002
 Born           2   1.6202416813399491E-005
 writing tmat to file          82           1           1           9           9
 CALCTMAT: IE=          83  ATOM:           1
 energy:          83         (0.63512063815163167,3.97955531694857510E-003)
 Born           0   246.89393040933305     
 Born           1   1.1224512189135833E-002
 Born           2   1.6289977822246441E-005
 writing tmat to file          83           1           1           9           9
 CALCTMAT: IE=          84  ATOM:           1
 energy:          84         (0.64672568725973689,3.97955531694857510E-003)
 Born           0   249.49431571893672     
 Born           1   1.1262731236631329E-002
 Born           2   1.6366624274455855E-005
 writing tmat to file          84           1           1           9           9
 CALCTMAT: IE=          85  ATOM:           1
 energy:          85         (0.65833073636784212,3.97955531694857510E-003)
 Born           0   251.82485512819392     
 Born           1   1.1294950673193927E-002
 Born           2   1.6433251430367273E-005
 writing tmat to file          85           1           1           9           9
 CALCTMAT: IE=          86  ATOM:           1
 energy:          86         (0.66993578547594745,3.97955531694857510E-003)
 Born           0   253.90696614894927     
 Born           1   1.1321650589323830E-002
 Born           2   1.6490662967876804E-005
 writing tmat to file          86           1           1           9           9
 CALCTMAT: IE=          87  ATOM:           1
 energy:          87         (0.68154083458405268,3.97955531694857510E-003)
 Born           0   255.75994808005709     
 Born           1   1.1343263256425701E-002
 Born           2   1.6539582182276290E-005
 writing tmat to file          87           1           1           9           9
 CALCTMAT: IE=          88  ATOM:           1
 energy:          88         (0.69314588369215790,3.97955531694857510E-003)
 Born           0   257.40123528490420     
 Born           1   1.1360178864323852E-002
 Born           2   1.6580661795476890E-005
 writing tmat to file          88           1           1           9           9
 CALCTMAT: IE=          89  ATOM:           1
 energy:          89         (0.70475093280026324,3.97955531694857510E-003)
 Born           0   258.84661511416482     
 Born           1   1.1372750455960007E-002
 Born           2   1.6614492102826530E-005
 writing tmat to file          89           1           1           9           9
 CALCTMAT: IE=          90  ATOM:           1
 energy:          90         (0.71635598190836847,3.97955531694857510E-003)
 Born           0   260.11041609001450     
 Born           1   1.1381298186883545E-002
 Born           2   1.6641608296166593E-005
 writing tmat to file          90           1           1           9           9
 CALCTMAT: IE=          91  ATOM:           1
 energy:          91         (0.72796103101647369,3.97955531694857510E-003)
 Born           0   261.20567097299443     
 Born           1   1.1386113015266999E-002
 Born           2   1.6662496517011405E-005
 writing tmat to file          91           1           1           9           9
 CALCTMAT: IE=          92  ATOM:           1
 energy:          92         (0.73956608012457903,3.97955531694857510E-003)
 Born           0   262.14425853097134     
 Born           1   1.1387459908625514E-002
 Born           2   1.6677599388161188E-005
 writing tmat to file          92           1           1           9           9
 CALCTMAT: IE=          93  ATOM:           1
 energy:          93         (0.75117112923268425,3.97955531694857510E-003)
 Born           0   262.93702718103697     
 Born           1   1.1385580639859755E-002
 Born           2   1.6687320653286249E-005
 writing tmat to file          93           1           1           9           9
 CALCTMAT: IE=          94  ATOM:           1
 energy:          94         (0.76277617834078948,3.97955531694857510E-003)
 Born           0   263.59390314744616     
 Born           1   1.1380696232478059E-002
 Born           2   1.6692029227056565E-005
 writing tmat to file          94           1           1           9           9
 CALCTMAT: IE=          95  ATOM:           1
 energy:          95         (0.77438122744889482,3.97955531694857510E-003)
 Born           0   264.12398534785564     
 Born           1   1.1373009105007301E-002
 Born           2   1.6692062888120955E-005
 writing tmat to file          95           1           1           9           9
 CALCTMAT: IE=          96  ATOM:           1
 energy:          96         (0.78598627655700004,3.97955531694857510E-003)
 Born           0   264.53562886637468     
 Born           1   1.1362704956978460E-002
 Born           2   1.6687731452264647E-005
 writing tmat to file          96           1           1           9           9
           0 start tbref e-loop
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===============================================================================
                              < KKR1a finished >
===============================================================================

===============================================================================
      Inversion algorithm used : FULL MATRIX                        
===============================================================================
 ************ IE =   1 ENERGY =  -0.316493   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
      ROTGLL : Expand GF for all pairs by rotation and write out (all E-points)
===============================================================================

 ************ IE =   2 ENERGY =  -0.304888   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   3 ENERGY =  -0.293283   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   4 ENERGY =  -0.281678   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   5 ENERGY =  -0.270073   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   6 ENERGY =  -0.258468   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   7 ENERGY =  -0.246863   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   8 ENERGY =  -0.235258   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =   9 ENERGY =  -0.223653   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  10 ENERGY =  -0.212048   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  11 ENERGY =  -0.200443   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  12 ENERGY =  -0.188838   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  13 ENERGY =  -0.177233   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  14 ENERGY =  -0.165628   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  15 ENERGY =  -0.154023   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  16 ENERGY =  -0.142418   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  17 ENERGY =  -0.130813   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  18 ENERGY =  -0.119208   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  19 ENERGY =  -0.107603   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  20 ENERGY =  -0.095997   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  21 ENERGY =  -0.084392   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  22 ENERGY =  -0.072787   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  23 ENERGY =  -0.061182   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  24 ENERGY =  -0.049577   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  25 ENERGY =  -0.037972   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  26 ENERGY =  -0.026367   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  27 ENERGY =  -0.014762   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  28 ENERGY =  -0.003157   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  29 ENERGY =   0.008448   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  30 ENERGY =   0.020053   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  31 ENERGY =   0.031658   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  32 ENERGY =   0.043263   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  33 ENERGY =   0.054868   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  34 ENERGY =   0.066473   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  35 ENERGY =   0.078078   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  36 ENERGY =   0.089683   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  37 ENERGY =   0.101288   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  38 ENERGY =   0.112893   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  39 ENERGY =   0.124498   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  40 ENERGY =   0.136104   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  41 ENERGY =   0.147709   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  42 ENERGY =   0.159314   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  43 ENERGY =   0.170919   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  44 ENERGY =   0.182524   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  45 ENERGY =   0.194129   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  46 ENERGY =   0.205734   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  47 ENERGY =   0.217339   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  48 ENERGY =   0.228944   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  49 ENERGY =   0.240549   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  50 ENERGY =   0.252154   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  51 ENERGY =   0.263759   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  52 ENERGY =   0.275364   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  53 ENERGY =   0.286969   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  54 ENERGY =   0.298574   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  55 ENERGY =   0.310179   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  56 ENERGY =   0.321784   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  57 ENERGY =   0.333389   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  58 ENERGY =   0.344994   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  59 ENERGY =   0.356599   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  60 ENERGY =   0.368205   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  61 ENERGY =   0.379810   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  62 ENERGY =   0.391415   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  63 ENERGY =   0.403020   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  64 ENERGY =   0.414625   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  65 ENERGY =   0.426230   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  66 ENERGY =   0.437835   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  67 ENERGY =   0.449440   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  68 ENERGY =   0.461045   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  69 ENERGY =   0.472650   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  70 ENERGY =   0.484255   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  71 ENERGY =   0.495860   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  72 ENERGY =   0.507465   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  73 ENERGY =   0.519070   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  74 ENERGY =   0.530675   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  75 ENERGY =   0.542280   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  76 ENERGY =   0.553885   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  77 ENERGY =   0.565490   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  78 ENERGY =   0.577095   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  79 ENERGY =   0.588700   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  80 ENERGY =   0.600305   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  81 ENERGY =   0.611911   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  82 ENERGY =   0.623516   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  83 ENERGY =   0.635121   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  84 ENERGY =   0.646726   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  85 ENERGY =   0.658331   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  86 ENERGY =   0.669936   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  87 ENERGY =   0.681541   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  88 ENERGY =   0.693146   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  89 ENERGY =   0.704751   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  90 ENERGY =   0.716356   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  91 ENERGY =   0.727961   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  92 ENERGY =   0.739566   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  93 ENERGY =   0.751171   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  94 ENERGY =   0.762776   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  95 ENERGY =   0.774381   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
 ************ IE =  96 ENERGY =   0.785986   0.003980 KMESH =   1
Loop over points:|  0%     | 20%     | 40%     | 60%     | 80%     | 100%
                 |||||||||||||||||||||||||||||||||||||||||||||||||||
===============================================================================
                              < KKR1b finished >
===============================================================================

 atom           1
 energy           1       (-0.31649338871299998,3.97955531694857510E-003)
 Born           0   1004.9804145687809     
 Born           1   3.0766939950217433E-002
 Born           2   4.7955115197717824E-005
 energy           2       (-0.30488833960489470,3.97955531694857510E-003)
 Born           0   1003.1076471223901     
 Born           1   3.0690860594957646E-002
 Born           2   4.7854026021802531E-005
 energy           3       (-0.29328329049678947,3.97955531694857510E-003)
 Born           0   1001.4455343015698     
 Born           1   3.0619556069873557E-002
 Born           2   4.7760945798655462E-005
 energy           4       (-0.28167824138868419,3.97955531694857510E-003)
 Born           0   1000.0066898115062     
 Born           1   3.0553310184004711E-002
 Born           2   4.7676356113680993E-005
 energy           5       (-0.27007319228057891,3.97955531694857510E-003)
 Born           0   998.80497674646574     
 Born           1   3.0492434938326804E-002
 Born           2   4.7600786310891438E-005
 energy           6       (-0.25846814317247369,3.97955531694857510E-003)
 Born           0   997.85566408688840     
 Born           1   3.0437274065604172E-002
 Born           2   4.7534819547088880E-005
 energy           7       (-0.24686309406436840,3.97955531694857510E-003)
 Born           0   997.17560736712846     
 Born           1   3.0388207117688949E-002
 Born           2   4.7479099532985705E-005
 energy           8       (-0.23525804495626312,3.97955531694857510E-003)
 Born           0   996.78345799222222     
 Born           1   3.0345654201902588E-002
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 energy           9       (-0.22365299584815787,3.97955531694857510E-003)
 Born           0   996.69990665876446     
 Born           1   3.0310081489901594E-002
 Born           2   4.7401327232045628E-005
 energy          10       (-0.21204794674005262,3.97955531694857510E-003)
 Born           0   996.94796755856885     
 Born           1   3.0282007650356296E-002
 Born           2   4.7380944238663804E-005
 energy          11       (-0.20044289763194734,3.97955531694857510E-003)
 Born           0   997.55331158667411     
 Born           1   3.0262011391808511E-002
 Born           2   4.7374170098729370E-005
 energy          12       (-0.18883784852384208,3.97955531694857510E-003)
 Born           0   998.54465873279264     
 Born           1   3.0250740345639359E-002
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 energy          13       (-0.17723279941573683,3.97955531694857510E-003)
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 Born           1   3.0248921575934482E-002
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 energy          14       (-0.16562775030763155,3.97955531694857510E-003)
 Born           0   1001.8183611025804     
 Born           1   3.0257374074904950E-002
 Born           2   4.7447158956901395E-005
 energy          15       (-0.15402270119952630,3.97955531694857510E-003)
 Born           0   1004.1780389568094     
 Born           1   3.0277023695864234E-002
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 energy          16       (-0.14241765209142102,3.97955531694857510E-003)
 Born           0   1007.0798182666766     
 Born           1   3.0308921097131653E-002
 Born           2   4.7587975008900220E-005
 energy          17       (-0.13081260298331576,3.97955531694857510E-003)
 Born           0   1010.5767191857421     
 Born           1   3.0354263428791321E-002
 Born           2   4.7691396869381205E-005
 energy          18       (-0.11920755387521050,3.97955531694857510E-003)
 Born           0   1014.7294074829534     
 Born           1   3.0414420701051992E-002
 Born           2   4.7819811089728595E-005
 energy          19       (-0.10760250476710523,3.97955531694857510E-003)
 Born           0   1019.6076262072278     
 Born           1   3.0490968051007029E-002
 Born           2   4.7975868683304780E-005
 energy          20  (-9.59974556589999750E-002,3.97955531694857510E-003)
 Born           0   1025.2919642744089     
 Born           1   3.0585725479613916E-002
 Born           2   4.8162626558807263E-005
 energy          21  (-8.43924065508947080E-002,3.97955531694857510E-003)
 Born           0   1031.8760596758812     
 Born           1   3.0700807099095683E-002
 Born           2   4.8383625036629896E-005
 energy          22  (-7.27873574427894410E-002,3.97955531694857510E-003)
 Born           0   1039.4693697776818     
 Born           1   3.0838682491398955E-002
 Born           2   4.8642981433904414E-005
 energy          23  (-6.11823083346841809E-002,3.97955531694857510E-003)
 Born           0   1048.2006914437729     
 Born           1   3.1002253328642166E-002
 Born           2   4.8945499638070324E-005
 energy          24  (-4.95772592265789208E-002,3.97955531694857510E-003)
 Born           0   1058.2226886943374     
 Born           1   3.1194948369761156E-002
 Born           2   4.9296786050017059E-005
 energy          25  (-3.79722101184736538E-002,3.97955531694857510E-003)
 Born           0   1069.7178028211474     
 Born           1   3.1420836577049693E-002
 Born           2   4.9703327710525181E-005
 energy          26  (-2.63671610103683902E-002,3.97955531694857510E-003)
 Born           0   1082.9061181083507     
 Born           1   3.1684735998156660E-002
 Born           2   5.0172319556438772E-005
 energy          27  (-1.47621119022631267E-002,3.97955531694857510E-003)
 Born           0   1098.0561455212141     
 Born           1   3.1992129797211638E-002
 Born           2   5.0709896747572485E-005
 energy          28  (-3.15706279415786314E-003,3.97955531694857510E-003)
 Born           0   1115.5005213507129     
 Born           1   3.2346068447040494E-002
 Born           2   5.1299163677359973E-005
 energy          29   (8.44798631394740041E-003,3.97955531694857510E-003)
 Born           0   1135.6592391223178     
 Born           1   3.2736189795930661E-002
 Born           2   5.1826018160596733E-005
 energy          30   (2.00530354220526640E-002,3.97955531694857510E-003)
 Born           0   1159.0462314521808     
 Born           1   3.3206643563354885E-002
 Born           2   5.2520380382200237E-005
 energy          31   (3.16580845301579275E-002,3.97955531694857510E-003)
 Born           0   1186.2889709838707     
 Born           1   3.3769964846529998E-002
 Born           2   5.3395313010474602E-005
 energy          32   (4.32631336382631876E-002,3.97955531694857510E-003)
 Born           0   1218.1880812580946     
 Born           1   3.4441007402489121E-002
 Born           2   5.4460278675037023E-005
 energy          33   (5.48681827463684546E-002,3.97955531694857510E-003)
 Born           0   1255.7869731658523     
 Born           1   3.5241898579909788E-002
 Born           2   5.5745564417739226E-005
 energy          34   (6.64732318544737216E-002,3.97955531694857510E-003)
 Born           0   1300.4720823835951     
 Born           1   3.6202971863888656E-002
 Born           2   5.7297427951163551E-005
 energy          35   (7.80782809625789886E-002,3.97955531694857510E-003)
 Born           0   1354.1262502217455     
 Born           1   3.7365834057449872E-002
 Born           2   5.9181335800200073E-005
 energy          36   (8.96833300706842418E-002,3.97955531694857510E-003)
 Born           0   1419.3720146211765     
 Born           1   3.8788636001913887E-002
 Born           2   6.1489736101887513E-005
 energy          37        (0.10128837917878951,3.97955531694857510E-003)
 Born           0   1499.9730148482893     
 Born           1   4.0554900253258579E-002
 Born           2   6.4355741365083896E-005
 energy          38        (0.11289342828689478,3.97955531694857510E-003)
 Born           0   1601.5276163533572     
 Born           1   4.2788811451930295E-002
 Born           2   6.7977017522376782E-005
 energy          39        (0.12449847739500003,3.97955531694857510E-003)
 Born           0   1732.7360607762075     
 Born           1   4.5683120946197399E-002
 Born           2   7.2659266071796008E-005
 energy          40        (0.13610352650310531,3.97955531694857510E-003)
 Born           0   1907.8790979101693     
 Born           1   4.9553598891921846E-002
 Born           2   7.8900495834564860E-005
 energy          41        (0.14770857561121056,3.97955531694857510E-003)
 Born           0   2152.1018776547930     
 Born           1   5.4954713875928832E-002
 Born           2   8.7568290721964378E-005
 energy          42        (0.15931362471931582,3.97955531694857510E-003)
 Born           0   2514.0070030478778     
 Born           1   6.2954027122380213E-002
 Born           2   1.0031464111489269E-004
 energy          43        (0.17091867382742110,3.97955531694857510E-003)
 Born           0   3100.5170918168324     
 Born           1   7.5886734728849700E-002
 Born           2   1.2069546209909890E-004
 energy          44        (0.18252372293552635,3.97955531694857510E-003)
 Born           0   4195.6305156629223     
 Born           1   9.9900194594091885E-002
 Born           2   1.5785063768693235E-004
 energy          45        (0.19412877204363160,3.97955531694857510E-003)
 Born           0   6782.3671081531375     
 Born           1  0.15598424785311377     
 Born           2   2.4231954135678794E-004
 energy          46        (0.20573382115173688,3.97955531694857510E-003)
 Born           0   12400.554657257484     
 Born           1  0.27981528469948097     
 Born           2   4.6730928365752798E-004
 energy          47        (0.21733887025984214,3.97955531694857510E-003)
 Born           0   6644.4301603307940     
 Born           1  0.14781288733572345     
 Born           2   2.6815381055239900E-004
 energy          48        (0.22894391936794742,3.97955531694857510E-003)
 Born           0   3375.0243809190038     
 Born           1   7.1072732978074676E-002
 Born           2   1.2753502699051921E-004
 energy          49        (0.24054896847605267,3.97955531694857510E-003)
 Born           0   2088.4976764913545     
 Born           1   4.1305394112471229E-002
 Born           2   7.4469937020763452E-005
 energy          50        (0.25215401758415795,3.97955531694857510E-003)
 Born           0   1427.8159310416679     
 Born           1   2.6148023611312993E-002
 Born           2   4.7919972149306218E-005
 energy          51        (0.26375906669226318,3.97955531694857510E-003)
 Born           0   1029.9716871195033     
 Born           1   1.7073156696159889E-002
 Born           2   3.2188753639897373E-005
 energy          52        (0.27536411580036846,3.97955531694857510E-003)
 Born           0   765.57020963287925     
 Born           1   1.1071298501605384E-002
 Born           2   2.1851274227836851E-005
 energy          53        (0.28696916490847374,3.97955531694857510E-003)
 Born           0   577.83354236421019     
 Born           1   6.8320785339817062E-003
 Born           2   1.4575952822102841E-005
 energy          54        (0.29857421401657896,3.97955531694857510E-003)
 Born           0   438.09376247957721     
 Born           1   3.7043396400336104E-003
 Born           2   9.2048496830179913E-006
 energy          55        (0.31017926312468425,3.97955531694857510E-003)
 Born           0   345.33761862759002     
 Born           1   1.3822525776120576E-003
 Born           2   5.1084336532207335E-006
 energy          56        (0.32178431223278953,3.97955531694857510E-003)
 Born           0   341.47667047297233     
 Born           1   9.3929070324204258E-004
 Born           2   2.3182549487478030E-006
 energy          57        (0.33338936134089481,3.97955531694857510E-003)
 Born           0   337.58611710740774     
 Born           1   2.3214886701024965E-003
 Born           2   1.4384810763213040E-006
 energy          58        (0.34499441044900003,3.97955531694857510E-003)
 Born           0   333.66941502751985     
 Born           1   3.5566738678324515E-003
 Born           2   3.1259933036558968E-006
 energy          59        (0.35659945955710531,3.97955531694857510E-003)
 Born           0   329.72998127757086     
 Born           1   4.5982072995685028E-003
 Born           2   4.8723460337204688E-006
 energy          60        (0.36820450866521059,3.97955531694857510E-003)
 Born           0   325.77118346342303     
 Born           1   5.4794736131926489E-003
 Born           2   6.3634065659951518E-006
 energy          61        (0.37980955777331582,3.97955531694857510E-003)
 Born           0   321.79633050365345     
 Born           1   6.2307579869013445E-003
 Born           2   7.6382264353681708E-006
 energy          62        (0.39141460688142110,3.97955531694857510E-003)
 Born           0   317.80866413988906     
 Born           1   6.8759729569203261E-003
 Born           2   8.7349347413363946E-006
 energy          63        (0.40301965598952638,3.97955531694857510E-003)
 Born           0   313.81135122037620     
 Born           1   7.4337567115435755E-003
 Born           2   9.6844516870884658E-006
 energy          64        (0.41462470509763161,3.97955531694857510E-003)
 Born           0   309.80747676300763     
 Born           1   7.9187295764939439E-003
 Born           2   1.0511321483564262E-005
 energy          65        (0.42622975420573689,3.97955531694857510E-003)
 Born           0   305.80003779659722     
 Born           1   8.3424814986667543E-003
 Born           2   1.1235083185919282E-005
 energy          66        (0.43783480331384217,3.97955531694857510E-003)
 Born           0   301.79193797227623     
 Born           1   8.7143027507607055E-003
 Born           2   1.1871422159531313E-005
 energy          67        (0.44943985242194739,3.97955531694857510E-003)
 Born           0   297.78598293056996     
 Born           1   9.0417201273083198E-003
 Born           2   1.2433050866966849E-005
 energy          68        (0.46104490153005268,3.97955531694857510E-003)
 Born           0   293.78487640402858     
 Born           1   9.3308926659800701E-003
 Born           2   1.2930370068096721E-005
 energy          69        (0.47264995063815796,3.97955531694857510E-003)
 Born           0   289.79121703027965     
 Born           1   9.5869066587120251E-003
 Born           2   1.3371965521889866E-005
 energy          70        (0.48425499974626318,3.97955531694857510E-003)
 Born           0   285.80749584611402     
 Born           1   9.8139980807509884E-003
 Born           2   1.3764983989447180E-005
 energy          71        (0.49586004885436846,3.97955531694857510E-003)
 Born           0   281.83609442960238     
 Born           1   1.0015722203409252E-002
 Born           2   1.4115420412275095E-005
 energy          72        (0.50746509796247374,3.97955531694857510E-003)
 Born           0   277.87928365437119     
 Born           1   1.0195084346657413E-002
 Born           2   1.4428339400393096E-005
 energy          73        (0.51907014707057897,3.97955531694857510E-003)
 Born           0   273.93922301794055     
 Born           1   1.0354641716987649E-002
 Born           2   1.4708047954849060E-005
 energy          74        (0.53067519617868431,3.97955531694857510E-003)
 Born           0   270.01796050442937     
 Born           1   1.0496583492909928E-002
 Born           2   1.4958231078368816E-005
 energy          75        (0.54228024528678953,3.97955531694857510E-003)
 Born           0   266.11743294092531     
 Born           1   1.0622794374396680E-002
 Born           2   1.5182059527648911E-005
 energy          76        (0.55388529439489476,3.97955531694857510E-003)
 Born           0   262.23946680636453     
 Born           1   1.0734905436531895E-002
 Born           2   1.5382275855324741E-005
 energy          77        (0.56549034350300009,3.97955531694857510E-003)
 Born           0   258.38577945176996     
 Born           1   1.0834335144590016E-002
 Born           2   1.5561263945565957E-005
 energy          78        (0.57709539261110532,3.97955531694857510E-003)
 Born           0   254.55798069116196     
 Born           1   1.0922322677697998E-002
 Born           2   1.5721105265717364E-005
 energy          79        (0.58870044171921054,3.97955531694857510E-003)
 Born           0   250.75757472328021     
 Born           1   1.0999955190331381E-002
 Born           2   1.5863625077154232E-005
 energy          80        (0.60030549082731588,3.97955531694857510E-003)
 Born           0   246.98596234540682     
 Born           1   1.1068190258107255E-002
 Born           2   1.5990430358814246E-005
 energy          81        (0.61191053993542111,3.97955531694857510E-003)
 Born           0   243.24444342201042     
 Born           1   1.1127874471264749E-002
 Born           2   1.6102941154267295E-005
 energy          82        (0.62351558904352633,3.97955531694857510E-003)
 Born           0   243.99986798398598     
 Born           1   1.1179758924255054E-002
 Born           2   1.6202416813399491E-005
 energy          83        (0.63512063815163167,3.97955531694857510E-003)
 Born           0   246.89393040933305     
 Born           1   1.1224512189135833E-002
 Born           2   1.6289977822246441E-005
 energy          84        (0.64672568725973689,3.97955531694857510E-003)
 Born           0   249.49431571893672     
 Born           1   1.1262731236631329E-002
 Born           2   1.6366624274455855E-005
 energy          85        (0.65833073636784212,3.97955531694857510E-003)
 Born           0   251.82485512819392     
 Born           1   1.1294950673193927E-002
 Born           2   1.6433251430367273E-005
 energy          86        (0.66993578547594745,3.97955531694857510E-003)
 Born           0   253.90696614894927     
 Born           1   1.1321650589323830E-002
 Born           2   1.6490662967876804E-005
 energy          87        (0.68154083458405268,3.97955531694857510E-003)
 Born           0   255.75994808005709     
 Born           1   1.1343263256425701E-002
 Born           2   1.6539582182276290E-005
 energy          88        (0.69314588369215790,3.97955531694857510E-003)
 Born           0   257.40123528490420     
 Born           1   1.1360178864323852E-002
 Born           2   1.6580661795476890E-005
 energy          89        (0.70475093280026324,3.97955531694857510E-003)
 Born           0   258.84661511416482     
 Born           1   1.1372750455960007E-002
 Born           2   1.6614492102826530E-005
 energy          90        (0.71635598190836847,3.97955531694857510E-003)
 Born           0   260.11041609001450     
 Born           1   1.1381298186883545E-002
 Born           2   1.6641608296166593E-005
 energy          91        (0.72796103101647369,3.97955531694857510E-003)
 Born           0   261.20567097299443     
 Born           1   1.1386113015266999E-002
 Born           2   1.6662496517011405E-005
 energy          92        (0.73956608012457903,3.97955531694857510E-003)
 Born           0   262.14425853097134     
 Born           1   1.1387459908625514E-002
 Born           2   1.6677599388161188E-005
 energy          93        (0.75117112923268425,3.97955531694857510E-003)
 Born           0   262.93702718103697     
 Born           1   1.1385580639859755E-002
 Born           2   1.6687320653286249E-005
 energy          94        (0.76277617834078948,3.97955531694857510E-003)
 Born           0   263.59390314744616     
 Born           1   1.1380696232478059E-002
 Born           2   1.6692029227056565E-005
 energy          95        (0.77438122744889482,3.97955531694857510E-003)
 Born           0   264.12398534785564     
 Born           1   1.1373009105007301E-002
 Born           2   1.6692062888120955E-005
 energy          96        (0.78598627655700004,3.97955531694857510E-003)
 Born           0   264.53562886637468     
 Born           1   1.1362704956978460E-002
 Born           2   1.6687731452264647E-005

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

   ATOM        Ne        
   ==========================
      1   s =  0.90139681
          p =  1.23312105
          d =  9.95521497
          ns  -0.01088889
          -------------------
          TOT 12.07884394

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

 Sum of valence charges of atoms (local summation)   12.078843939229928     
===============================================================================
                              < KKR1c finished >
===============================================================================


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

  Atom    1 charge in wigner seitz cell = 12.078878

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ITERATION   1 charge neutrality in unit cell =   -16.921122

                old E Fermi   0.7859862766 Delta E_F =  -0.50000000E-01
                new E FERMI   0.8359862766  DOS(E_F) =     3.181468
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

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

                          ATOM   Delta_Q       VMAD
                         ------------------------------
                            1  -16.921122     0.000000
 ac           1           1   0.0000000000000000     
 ac           1           2   0.0000000000000000     
 ac           1           3   0.0000000000000000     
 ac           1           4   0.0000000000000000     
 ac           1           5   0.0000000000000000     
 ac           1           6   0.0000000000000000     
 ac           1           7   0.0000000000000000     
 ac           1           8   0.0000000000000000     
 ac           1           9   0.0000000000000000     
 ac           1          10   0.0000000000000000     
 ac           1          11   0.0000000000000000     
 ac           1          12   0.0000000000000000     
 ac           1          13   0.0000000000000000     
 ac           1          14   0.0000000000000000     
 ac           1          15   0.0000000000000000     
 ac           1          16   0.0000000000000000     
 ac           1          17   0.0000000000000000     
 ac           1          18   0.0000000000000000     
 ac           1          19   0.0000000000000000     
 ac           1          20   0.0000000000000000     
 ac           1          21   0.0000000000000000     
 ac           1          22   0.0000000000000000     
 ac           1          23   0.0000000000000000     
 ac           1          24   0.0000000000000000     
 ac           1          25   0.0000000000000000     
 ICC in VMADELBLK           1
                         ------------------------------

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

                      Writing intercell potential for impurity

                    -------------------------------------------------------
                         1 host atoms, LMPOT = 25 output up to LM = 9
                    -------------------------------------------------------
                                     i host lm  Vint

                                      1   1  1   0.000000
                                             2   0.000000
                                             3   0.000000
                                             4   0.000000
                                             5   0.000000
                                             6   0.000000
                                             7   0.000000
                                             8   0.000000
                                             9   0.000000
                    -------------------------------------------------------
===============================================================================

 KKRFLEX WRITEOUT
 T
 ac2           1           1          25   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
 ac2           1           1          25   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
 ac2           1           1          25   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
 ac2           1           1          25   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
 ac2           1           1          25   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
 ac2           1           1          25   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
 ac2           1           1          25   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
 ac2           1           1          25   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
 ac2           1           1          25   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
 ac2           1           1          25   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
 ac2           1           1          25   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
 ac2           1           1          25   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
 ac2           1           1          25   0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000     
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 NOQ           1           1
 in espcb:           1           0           1           1
 in espcb:           2           0           1           1
 in espcb:           3           0           1           1
 in espcb:           4           1           1           1
 in espcb:           5           1           1           1
  SPHERE : read LEBEDEV mesh
 Including cutoff of vxc for small density
 ATOM=           1 LAMBDA_XC=   1.0000000000000000     
  VOL INT.    22.343768155  VAV INT.  -309.908662488  VMT ZERO    13.870026772
===============================================================================

 MIXSTR   0.0000000000000000     
      rms-error for atom  1 :v+ + v- =  7.0045D+00
      rms-error non spherical contribution for atom   1 :v+ + v- =  5.7045D-02
-------------------------------------------------------------------------------

      ITERATION   1 average rms-error : v+ + v- =  7.0047D+00
-------------------------------------------------------------------------------
                    mixing factor used :     0.00D+00
===============================================================================

 POT_NS_CUTOFF INFO: cutting ns component           2
 POT_NS_CUTOFF INFO: cutting ns component           3
 POT_NS_CUTOFF INFO: cutting ns component           4
 POT_NS_CUTOFF INFO: cutting ns component           5
 POT_NS_CUTOFF INFO: cutting ns component           6
 POT_NS_CUTOFF INFO: cutting ns component           7
 POT_NS_CUTOFF INFO: cutting ns component           8
 POT_NS_CUTOFF INFO: cutting ns component           9
 POT_NS_CUTOFF INFO: cutting ns component          10
 POT_NS_CUTOFF INFO: cutting ns component          11
 POT_NS_CUTOFF INFO: cutting ns component          12
 POT_NS_CUTOFF INFO: cutting ns component          13
 POT_NS_CUTOFF INFO: cutting ns component          14
 POT_NS_CUTOFF INFO: cutting ns component          15
 POT_NS_CUTOFF INFO: cutting ns component          16
 POT_NS_CUTOFF INFO: cutting ns component          17
 POT_NS_CUTOFF INFO: cutting ns component          18
 POT_NS_CUTOFF INFO: cutting ns component          19
 POT_NS_CUTOFF INFO: cutting ns component          20
 POT_NS_CUTOFF INFO: cutting ns component          22
 POT_NS_CUTOFF INFO: cutting ns component          23
 POT_NS_CUTOFF INFO: cutting ns component          24
================================ TOTAL ENERGIES ===============================

   Total energies atom   1
   -----------------------
     single particle energies  paramagnetic
         core   contribution :  s = -1471.23217954 p =  -431.44412691

       valence  contribution :  s =    13.47578268 p =     0.47579501
                                d =     2.25936365
                                ns     -0.00428269
     --------------------------------------------------------------------
     total contribution of the single particle energies :  -1886.46964779
                                   band energy per atom :   16.2066586515

     coulomb  contribution :   0    100.15261782  1      0.00000000
                               2      0.00000000  3      0.00000000
                               4      0.06518959
     --------------------------------------------------------------------
     tot. coulomb contribution :    100.21780741

     ex.-cor. contribution :   0    -17.38648708  1     -0.00000000
                               2     -0.00000000  3      0.00000000
                               4      0.00610491
     --------------------------------------------------------------------
     tot. ex.-cor. contribution :    -17.38038217

     eff. pot. contribution     :   -670.29535290
     total double counting contribution                 :   -587.45792767
                                   sum of band energies :   16.2066586515
   ----------------------------------------------------------------------

   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
               TOTAL ENERGY in ryd. :            -2473.92757546
                                eV  :           -33659.76380618
   ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
