[CP2K-user] [CP2K:16332] Convergence issue
ma455...@gmail.com
ma455173220 at gmail.com
Fri Dec 3 00:25:30 UTC 2021
Hi all,
I'm new in using CP2K.
I'm currently calculating pure silicon with one vacancy, but the SCF
calcualtion is very hard to converge. Could you please provide me some
suggestions on improving this issue?
Best,
Hongyang
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#Generated by Multiwfn
&GLOBAL
PROJECT cp2k
PRINT_LEVEL MEDIUM
RUN_TYPE ENERGY
#PREFERRED_DIAG_LIBRARY SL
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&CELL
A 2.7395355000000002E+01 0.0000000000000000E+00 0.0000000000000000E+00
B 0.0000000000000000E+00 2.7395355000000002E+01 0.0000000000000000E+00
C 0.0000000000000000E+00 0.0000000000000000E+00 2.7395355000000002E+01
PERIODIC XYZ
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
Si 2.0563148791306767E+00 2.0564128201321932E+00 4.8054382601328465E+00
Si 4.8053740174693784E+00 2.0565501726092053E+00 2.0565327355690055E+00
Si 2.0563588357187830E+00 4.8054223215805605E+00 2.0563918165734871E+00
Si 7.0405024933936189E-01 3.4198462073376450E+00 3.4198160358253089E+00
Si 3.4197657075511674E+00 7.0414443618569167E-01 3.4199037253702929E+00
Si 3.4198852937627908E+00 3.4199631760057976E+00 7.0413690780035254E-01
Si 4.7954128708416528E+00 4.7953805681101747E+00 4.7954059942776217E+00
Si 6.8480556358340383E-01 6.8480871970172674E-01 6.1709974043811160E+00
Si 2.0546653489822608E+00 2.0545621338363094E+00 1.0274346481205615E+01
Si 4.7949245370046185E+00 2.0537965048170852E+00 7.5355935703122761E+00
Si 2.0538666462035207E+00 4.7949485084945760E+00 7.5355804369880923E+00
Si 6.8591129362736780E-01 3.4246182797064471E+00 8.9054801171579445E+00
Si 3.4246801269126683E+00 6.8582268948587743E-01 8.9054803853570661E+00
Si 3.4283574125381122E+00 3.4283202942243127E+00 6.1692022019819301E+00
Si 4.7938418302619015E+00 4.7939063740386416E+00 1.0272798413209543E+01
Si 6.8489380592359539E-01 6.8485714103605122E-01 1.1644118327795244E+01
Si 2.0543565868591860E+00 2.0542612779666016E+00 1.5751591551815455E+01
Si 4.7944595227458775E+00 2.0544246861788400E+00 1.3013197583419256E+01
Si 2.0545416995450232E+00 4.7943200810473385E+00 1.3013052508437283E+01
Si 6.8492971333489649E-01 3.4242345881632517E+00 1.4382640125522595E+01
Si 3.4242767941194168E+00 6.8476817352428210E-01 1.4382609656750143E+01
Si 3.4246539291053018E+00 3.4244920856924881E+00 1.1643698342840926E+01
Si 4.7941489169032332E+00 4.7941019078387583E+00 1.5752053326404123E+01
Si 6.8477451598945782E-01 6.8478617843720013E-01 1.7121107261366735E+01
Si 2.0553607699530834E+00 2.0553540056472190E+00 2.1227095300572781E+01
Si 4.7944187431292651E+00 2.0548345538780093E+00 1.8491410051794393E+01
Si 2.0550127291010654E+00 4.7943802884846471E+00 1.8491337704284206E+01
Si 6.8393255154028165E-01 3.4246565235506670E+00 1.9859735015571204E+01
Si 3.4245010002340863E+00 6.8377434577457785E-01 1.9859700718766597E+01
Si 3.4242933978794663E+00 3.4241349935776091E+00 1.7121789875642158E+01
Si 4.7947456877983710E+00 4.7948446522510686E+00 2.1230917373711556E+01
Si 6.8486065161536136E-01 6.8484095012245405E-01 2.2594136790962413E+01
Si 2.0535830768683905E+00 2.0536404181467565E+00 2.6711605505987652E+01
Si 4.7852118618580697E+00 2.0600577673871499E+00 2.3979855888836020E+01
Si 2.0601551816141903E+00 4.7851333102542934E+00 2.3979996041213795E+01
Si 6.6564267649621212E-01 3.4198487865811584E+00 2.5345332098178005E+01
Si 3.4197985812787883E+00 6.6573331111300482E-01 2.5345250802294448E+01
Si 3.4233408308208371E+00 3.4232761331046917E+00 2.2600195200737389E+01
Si 4.7852023800576564E+00 4.7852691338095692E+00 2.6704978835943614E+01
Si 6.8467877997532778E-01 6.1709646559403870E+00 6.8492107506655087E-01
Si 2.0539670572683768E+00 7.5357341982462049E+00 4.7948187343975253E+00
Si 4.7948681539129234E+00 7.5356735125066718E+00 2.0537427459122237E+00
Si 2.0547415184979649E+00 1.0274415992144709E+01 2.0545629374835470E+00
Si 6.8589751674510580E-01 8.9055552719623332E+00 3.4245696569698723E+00
Si 3.4284019518282531E+00 6.1691987488366093E+00 3.4282892477736016E+00
Si 3.4245678039804996E+00 8.9054586298495817E+00 6.8574856133371398E-01
Si 4.7939453623561130E+00 1.0272991532207904E+01 4.7939203991453452E+00
Si 6.8693752156879839E-01 6.1571431692749474E+00 6.1569759485419162E+00
Si 2.0544276864403002E+00 7.5334864913980102E+00 1.0273077607135653E+01
Si 4.7942753490981733E+00 7.5340803774884595E+00 7.5339260797173289E+00
Si 2.0543071750363424E+00 1.0273229584416022E+01 7.5333936774954626E+00
Si 6.8527800833340458E-01 8.9003518419948957E+00 8.9002677407168971E+00
Si 3.4243230032878293E+00 6.1649260955079637E+00 8.9036387636274608E+00
Si 3.4243356759804708E+00 8.9038388010797505E+00 6.1648329207096051E+00
Si 4.7939658006345480E+00 1.0273375845084388E+01 1.0273273317268865E+01
Si 6.8534112378432743E-01 6.1638799992011917E+00 1.1643314431713561E+01
Si 2.0546246439759481E+00 7.5331309193047042E+00 1.5752173655369250E+01
Si 4.7940859967654541E+00 7.5332935453547005E+00 1.3012634715021987E+01
Si 2.0548701030674521E+00 1.0273257503152083E+01 1.3012575712547934E+01
Si 6.8497941545430241E-01 8.9031198967331697E+00 1.4382579417330895E+01
Si 3.4242174771125948E+00 6.1636566137311624E+00 1.4382264373744185E+01
Si 3.4242363041372363E+00 8.9034913902783259E+00 1.1643080791538997E+01
Si 4.7940554141412397E+00 1.0273321871784324E+01 1.5752666775696040E+01
Si 6.8458808525380321E-01 6.1638034904346508E+00 1.7121798811341936E+01
Si 2.0544288200161094E+00 7.5288517624887099E+00 2.1236152430632345E+01
Si 4.7941287292163954E+00 7.5336125272929495E+00 1.8492087789310126E+01
Si 2.0547241290689624E+00 1.0271442390629698E+01 1.8493351502761577E+01
Si 6.8444794342296011E-01 8.9001848168548463E+00 1.9864743800989125E+01
Si 3.4237363163478296E+00 6.1632524635665158E+00 1.9861639718787110E+01
Si 3.4241904414294315E+00 8.9033728004254709E+00 1.7122303346522923E+01
Si 4.7940595843921621E+00 1.0273048261132649E+01 2.1231328831125303E+01
Si 6.8297002483575064E-01 6.1570322373496706E+00 2.2608019338552957E+01
Si 2.0551660988129767E+00 7.5380311966604117E+00 2.6709787706760384E+01
Si 4.7946632562854132E+00 7.5342535660621346E+00 2.3970355888153851E+01
Si 2.0549563172775693E+00 1.0273710521207990E+01 2.3970589673793594E+01
Si 6.8382876939659132E-01 8.9054823305340687E+00 2.5340471771541026E+01
Si 3.4231726587183746E+00 6.1649731485977464E+00 2.5341893050784194E+01
Si 3.4237143795430076E+00 8.9034355456025480E+00 2.2601747659348270E+01
Si 4.7943439060008313E+00 1.0273923984314266E+01 2.6710081976369299E+01
Si 6.8495936897651066E-01 1.1644065619297200E+01 6.8479120549578665E-01
Si 2.0545137513401057E+00 1.3013176415630737E+01 4.7944237953199957E+00
Si 4.7945897808853033E+00 1.3013135374548272E+01 2.0545282691478310E+00
Si 2.0543478886716695E+00 1.5751464898661139E+01 2.0543493648112641E+00
Si 6.8483510576234741E-01 1.4382524439805444E+01 3.4242632320004693E+00
Si 3.4246843059945098E+00 1.1643782466668844E+01 3.4245940379618203E+00
Si 3.4243198637066188E+00 1.4382486655749780E+01 6.8489142748277609E-01
Si 4.7941883891295953E+00 1.5752143742250643E+01 4.7942978665368488E+00
Si 6.8520800883863398E-01 1.1643481283085425E+01 6.1638883399398416E+00
Si 2.0546805633326697E+00 1.3012547278959461E+01 1.0273265453839093E+01
Si 4.7941251565785592E+00 1.3012718614737553E+01 7.5333788040154159E+00
Si 2.0545743601625008E+00 1.5752259683461295E+01 7.5332927734383262E+00
Si 6.8481358696890637E-01 1.4382623488713749E+01 8.9031763870726834E+00
Si 3.4241265889309060E+00 1.1643167289144927E+01 8.9034676816959895E+00
Si 3.4241765583025723E+00 1.4382400288609247E+01 6.1638260653657433E+00
Si 4.7940855223125505E+00 1.5752552062366959E+01 1.0273366399676087E+01
Si 6.8502425902034514E-01 1.1641996395057509E+01 1.1642114885040202E+01
Si 2.0547652582298768E+00 1.3012090898584740E+01 1.5753022271849884E+01
Si 4.7940484632380844E+00 1.3012741500499706E+01 1.3012580308859283E+01
Si 2.0545634916455504E+00 1.5753181797598078E+01 1.3012039029949975E+01
Si 6.8484131086041611E-01 1.4382517612300555E+01 1.4382522117763937E+01
Si 3.4243423442303418E+00 1.1643014010677403E+01 1.4382488423376676E+01
Si 3.4240937553392898E+00 1.4382569143293134E+01 1.1642983386165394E+01
Si 4.7940067642659532E+00 1.5752647858240687E+01 1.5752516133975007E+01
Si 6.8474747114032319E-01 1.1642039961542778E+01 1.7122864598845510E+01
Si 2.0545675919857804E+00 1.3012848684068393E+01 2.1231725046050101E+01
Si 4.7939614630837317E+00 1.3012601110638446E+01 1.8491815260260889E+01
Si 2.0546324932109887E+00 1.5752514161630133E+01 1.8491812905547008E+01
Si 6.8484319174813235E-01 1.4382420360093473E+01 1.9861856811912762E+01
Si 3.4240994271834322E+00 1.1642688073966452E+01 1.9861417927994967E+01
Si 3.4242147209105442E+00 1.4382708683019027E+01 1.7122131570047124E+01
Si 4.7941339245996035E+00 1.5752613277184247E+01 2.1231664239521610E+01
Si 6.8453465911110378E-01 1.1643242503927146E+01 2.2601149199806581E+01
Si 2.0543542853683019E+00 1.3013684478667727E+01 2.6710599584236299E+01
Si 4.7941858970623397E+00 1.3013093087436694E+01 2.3970716318377793E+01
Si 2.0545823858469339E+00 1.5751960961489377E+01 2.3970468201242856E+01
Si 6.8486010176436429E-01 1.4382598115164749E+01 2.5340615694118640E+01
Si 3.4242125450068999E+00 1.1643495702991645E+01 2.5340668046534383E+01
Si 3.4242315971035753E+00 1.4382779784401091E+01 2.2601095415703426E+01
Si 4.7945343337163129E+00 1.5751872697488437E+01 2.6710648960942891E+01
Si 6.8479224665652150E-01 1.7120928114498156E+01 6.8479297608208745E-01
Si 2.0550674922064793E+00 1.8491399450413468E+01 4.7945174717788808E+00
Si 4.7945049792808305E+00 1.8491264495999989E+01 2.0551262846287504E+00
Si 2.0554584323703877E+00 2.1227128521788984E+01 2.0553651820280785E+00
Si 6.8400047113047768E-01 1.9859687620470229E+01 3.4246651390457532E+00
Si 3.4242453581845664E+00 1.7121686590398586E+01 3.4243210083387186E+00
Si 3.4246060617530998E+00 1.9859468534981190E+01 6.8401856494014335E-01
Si 4.7948783351831255E+00 2.1231036035650458E+01 4.7948428887886028E+00
Si 6.8458086960577813E-01 1.7121830954407272E+01 6.1638893326630040E+00
Si 2.0549492732710322E+00 1.8493474509699961E+01 1.0271594415702818E+01
Si 4.7940348979338507E+00 1.8492280273662679E+01 7.5337535838050060E+00
Si 2.0544225971246322E+00 2.1236306170417542E+01 7.5289119920185845E+00
Si 6.8465070738626266E-01 1.9864756284286539E+01 8.9003019889568353E+00
Si 3.4242940700107281E+00 1.7122347678386657E+01 8.9035173190365100E+00
Si 3.4237561029497328E+00 1.9861841155541349E+01 6.1633133457461184E+00
Si 4.7941379265668420E+00 2.1231557443402686E+01 1.0272909869696566E+01
Si 6.8467774788085034E-01 1.7123090155743732E+01 1.1642011498841018E+01
Si 2.0547122960907163E+00 1.8491849282076977E+01 1.5752550204025303E+01
Si 4.7939832918041221E+00 1.8491915849617463E+01 1.3012434346163142E+01
Si 2.0545911092208464E+00 2.1231873494578952E+01 1.3012836205760062E+01
Si 6.8491700801088184E-01 1.9861866557583738E+01 1.4382440892592044E+01
Si 3.4241867701902091E+00 1.7122239410993640E+01 1.4382568511649833E+01
Si 3.4242340575310872E+00 1.9861714976707116E+01 1.1642639846944940E+01
Si 4.7941554781713389E+00 2.1231790572956466E+01 1.5752433369747047E+01
Si 6.8493162169253341E-01 1.7122938565712818E+01 1.7122912229127184E+01
Si 2.0545017733282473E+00 1.8492019683167797E+01 2.1231601179398996E+01
Si 4.7938242137367482E+00 1.8491849061606359E+01 1.8491736088541899E+01
Si 2.0544231566799005E+00 2.1231693326412309E+01 1.8491937058995223E+01
Si 6.8528767838431615E-01 1.9864689250954058E+01 1.9864663805150158E+01
Si 3.4240603084721108E+00 1.7121964272085151E+01 1.9861494593773742E+01
Si 3.4241528344675323E+00 1.9861725777981043E+01 1.7121895275107686E+01
Si 4.7944635862855129E+00 2.1230977254872087E+01 2.1231115148704795E+01
Si 6.8537108254843826E-01 1.7121707657643849E+01 2.2600996429777108E+01
Si 2.0546552797753854E+00 1.8490587078601262E+01 2.6710464318579159E+01
Si 4.7941507991763821E+00 1.8492040494687124E+01 2.3971344943368933E+01
Si 2.0541038584761964E+00 2.1229237210281664E+01 2.3970170373392467E+01
Si 6.8595497577274522E-01 1.9859471084521065E+01 2.5340408375820548E+01
Si 3.4246838800498316E+00 1.7121236330429536E+01 2.5340519151216185E+01
Si 3.4246712736463358E+00 1.9861156018197480E+01 2.2600291125420629E+01
Si 4.7947888124000286E+00 2.1229366930871176E+01 2.6711399214826674E+01
Si 6.8490184499007201E-01 2.2594103149076886E+01 6.8481324134602350E-01
Si 2.0601543412790964E+00 2.3979952096476435E+01 4.7852083687831852E+00
Si 4.7851974272247917E+00 2.3980095033729651E+01 2.0601011042942368E+00
Si 2.0534581904959213E+00 2.6711673488700306E+01 2.0534922010002790E+00
Si 6.6570676782309202E-01 2.5345214304083939E+01 3.4197789125775540E+00
Si 3.4233768581941302E+00 2.2600262671986599E+01 3.4232708798030060E+00
Si 3.4198033583377634E+00 2.5345389448282479E+01 6.6562552198943259E-01
Si 4.7852276308016304E+00 2.6705071168916767E+01 4.7851646447584271E+00
Si 6.8285203144446860E-01 2.2608048856894754E+01 6.1570828128933721E+00
Si 2.0550545606172204E+00 2.3970697239710525E+01 1.0273723748483915E+01
Si 4.7949061385662857E+00 2.3970371628117473E+01 7.5341854980664236E+00
Si 2.0554239175778459E+00 2.6709739733625199E+01 7.5380287122925820E+00
Si 6.8394586668049406E-01 2.5340465611087438E+01 8.9054071337565190E+00
Si 3.4238010941488204E+00 2.2601937971238918E+01 8.9033225959008107E+00
Si 3.4233820342042987E+00 2.5341850507192323E+01 6.1649090889053841E+00
Si 4.7945335628235188E+00 2.6710119775292625E+01 1.0273816489210006E+01
Si 6.8457777333109082E-01 2.2601251962827639E+01 1.1643227658306660E+01
Si 2.0545266861569540E+00 2.3970515784828219E+01 1.5751983021536494E+01
Si 4.7942556758364914E+00 2.3970889670491214E+01 1.3013000916645124E+01
Si 2.0543463339915808E+00 2.6710646089538631E+01 1.3013634208278473E+01
Si 6.8483245767752166E-01 2.5340661860486104E+01 1.4382535652852916E+01
Si 3.4242521990789272E+00 2.2601297730720376E+01 1.4382710073851435E+01
Si 3.4243074694199676E+00 2.5340823706435831E+01 1.1643391071453186E+01
Si 4.7944825029920057E+00 2.6710460539987100E+01 1.5751974372600907E+01
Si 6.8524665387240957E-01 2.2601122853698360E+01 1.7121759568099069E+01
Si 2.0539005981743745E+00 2.3970187040207346E+01 2.1229461743486944E+01
Si 4.7938751307331735E+00 2.3971055766577759E+01 1.8492222356290512E+01
Si 2.0545642294519739E+00 2.6710382896245392E+01 1.8490774443750112E+01
Si 6.8575971809158531E-01 2.5340372010546872E+01 1.9859636380888158E+01
Si 3.4244057840979321E+00 2.2600109544120009E+01 1.9861477543600135E+01
Si 3.4245773125347418E+00 2.5340412623194009E+01 1.7121392939742584E+01
Si 4.7948649018819411E+00 2.6711154387278004E+01 2.1229500612617741E+01
Si 6.8707673608747932E-01 2.2607875677880411E+01 2.2608057584026522E+01
Si 2.0564009569654487E+00 2.3959776074144980E+01 2.6708664710234896E+01
Si 4.7953356878246050E+00 2.3969593713652390E+01 2.3969744335258678E+01
Si 2.0563572865848854E+00 2.6708694095891364E+01 2.3959784875997638E+01
Si 7.0400233574745563E-01 2.5345314773588282E+01 2.5345310535144385E+01
Si 3.4283381736207019E+00 2.2595842567201057E+01 2.5336816627473571E+01
Si 3.4283262712017071E+00 2.5336691233910848E+01 2.2595994188139667E+01
Si 4.8053602159707891E+00 2.6708687444028676E+01 2.6708571742960650E+01
Si 6.1708267977227704E+00 6.8496939959769043E-01 6.8484073678570245E-01
Si 7.5358003638157305E+00 2.0537583291359471E+00 4.7949570237375898E+00
Si 1.0274298676911533E+01 2.0547608706476965E+00 2.0545590382172332E+00
Si 7.5357079449017430E+00 4.7950128005752717E+00 2.0538966816347410E+00
Si 6.1693628383945018E+00 3.4283649541602159E+00 3.4284506110986310E+00
Si 8.9055755824959881E+00 6.8581527230077077E-01 3.4245495100244381E+00
Si 8.9053847242123343E+00 3.4247320116671283E+00 6.8576281598465250E-01
Si 1.0272851776067542E+01 4.7940040624639471E+00 4.7939473135252886E+00
Si 6.1571982796253462E+00 6.8679462637026156E-01 6.1571371824801213E+00
Si 7.5333372354979211E+00 2.0544180019839771E+00 1.0273037533491488E+01
Si 1.0273066617634379E+01 2.0542702797730867E+00 7.5333788286467884E+00
Si 7.5339894868855541E+00 4.7943596220187894E+00 7.5339796497267759E+00
Si 6.1648055066690128E+00 3.4243899803822599E+00 8.9036030899536076E+00
Si 8.9003232314775715E+00 6.8522335509811216E-01 8.9003879242845159E+00
Si 8.9037287380185575E+00 3.4243572205957697E+00 6.1648956506192860E+00
Si 1.0273260230244475E+01 4.7939754144009692E+00 1.0273269119594628E+01
Si 6.1639005716526141E+00 6.8523968979726013E-01 1.1643299968099535E+01
Si 7.5332380792971936E+00 2.0545083944570028E+00 1.5752264120263765E+01
Si 1.0273094458933363E+01 2.0546665309913781E+00 1.3012513820002411E+01
Si 7.5332269288118354E+00 4.7940573527350265E+00 1.3012489672522614E+01
Si 6.1638087021389172E+00 3.4241386432566063E+00 1.4382342442359965E+01
Si 8.9030437215734235E+00 6.8477044706008472E-01 1.4382551096386676E+01
Si 8.9034065560499105E+00 3.4241497799322023E+00 1.1642999685756010E+01
Si 1.0273279590936943E+01 4.7940081023766661E+00 1.5752678377990296E+01
Si 6.1638111355234075E+00 6.8443931322806917E-01 1.7121836281883130E+01
Si 7.5289102157460865E+00 2.0544455427719028E+00 2.1236149105841054E+01
Si 1.0271497113099688E+01 2.0547942947884064E+00 1.8493529460147563E+01
Si 7.5334815779401527E+00 4.7940420183747747E+00 1.8492150481219682E+01
Si 6.1631839962175166E+00 3.4236723598610221E+00 1.9861740396198659E+01
Si 8.9002524750254199E+00 6.8446908902362047E-01 1.9864814361992927E+01
Si 8.9034097700325727E+00 3.4242167715093306E+00 1.7122429550417205E+01
Si 1.0272982567517515E+01 4.7941055944876867E+00 2.1231410379519296E+01
Si 6.1570868052960703E+00 6.8283771398012560E-01 2.2607895852621553E+01
Si 7.5379117678263583E+00 2.0554833300369908E+00 2.6709714933374556E+01
Si 1.0273656755886694E+01 2.0550084814334406E+00 2.3970606082860417E+01
Si 7.5340077083121253E+00 4.7949277341648990E+00 2.3970137299890645E+01
Si 6.1648613364412590E+00 3.4233889530303521E+00 2.5341733746635150E+01
Si 8.9053164996372338E+00 6.8395777788110601E-01 2.5340398730631815E+01
Si 8.9033321385147470E+00 3.4238026497158094E+00 2.2601785939533588E+01
Si 1.0273663647042659E+01 4.7946178938523332E+00 2.6709973372136858E+01
Si 6.1571532720455995E+00 6.1571537591751104E+00 6.8681769586200792E-01
Si 7.5339063642289608E+00 7.5341119744967298E+00 4.7941943159863527E+00
Si 1.0273233787779469E+01 7.5333555941339325E+00 2.0542746369810083E+00
Si 7.5334321468486740E+00 1.0273069384132919E+01 2.0543128614804438E+00
Si 6.1647594955257317E+00 8.9037833467889911E+00 3.4242446762731427E+00
Si 8.9037660421283533E+00 6.1649983122169871E+00 3.4243614544953069E+00
Si 8.9003794338629767E+00 8.9002696855895049E+00 6.8523702590273683E-01
Si 1.0273221621811569E+01 1.0273254235637296E+01 4.7938862174443120E+00
Si 6.1655851492888267E+00 6.1656867301846852E+00 6.1655573746204180E+00
Si 7.5334428680439700E+00 7.5335923041170600E+00 1.0273055791268368E+01
Si 1.0273040627876604E+01 7.5335472972737962E+00 7.5335160348233119E+00
Si 7.5335187756971198E+00 1.0273128333698175E+01 7.5335225351557833E+00
Si 6.1643068201066455E+00 8.9034078040729892E+00 8.9033100351708843E+00
Si 8.9033279819076441E+00 6.1643598839190847E+00 8.9033512389806848E+00
Si 8.9032741342759518E+00 8.9033682023401202E+00 6.1642754214806263E+00
Si 1.0273120004005627E+01 1.0272995788890244E+01 1.0273147508130105E+01
Si 6.1638158688145355E+00 6.1639088531195831E+00 1.1643141904220602E+01
Si 7.5334574586253202E+00 7.5333513735914677E+00 1.5752346530157514E+01
Si 1.0272921453190468E+01 7.5337689912023960E+00 1.3012776595297067E+01
Si 7.5336125194615180E+00 1.0273160310792811E+01 1.3012942677816397E+01
Si 6.1637455226156517E+00 8.9031704274538477E+00 1.4382398476041249E+01
Si 8.9031611645770585E+00 6.1636936152385502E+00 1.4382244511895772E+01
Si 8.9031222594701145E+00 8.9033936029025682E+00 1.1643331232396328E+01
Si 1.0273002797000560E+01 1.0273254421766236E+01 1.5752508124925384E+01
Si 6.1632068883873119E+00 6.1632027411260468E+00 1.7122427743832592E+01
Si 7.5338726443422495E+00 7.5339458862255277E+00 2.1231051667107131E+01
Si 1.0273133953062729E+01 7.5338810184268548E+00 1.8491937917914239E+01
Si 7.5338620510150225E+00 1.0273358324632095E+01 1.8491930956133146E+01
Si 6.1635398154794574E+00 8.9037150005902070E+00 1.9861370037954075E+01
Si 8.9035502384976777E+00 6.1634889765974430E+00 1.9861416916030201E+01
Si 8.9034242146248417E+00 8.9035567938064375E+00 1.7122299655677434E+01
Si 1.0273252119700993E+01 1.0273319511240725E+01 2.1231351422922003E+01
Si 6.1635616011057266E+00 6.1639082396484177E+00 2.2601305091432728E+01
Si 7.5288623087365556E+00 7.5290122873442034E+00 2.6710623428635312E+01
Si 1.0272966911293901E+01 7.5336641012953258E+00 2.3970846237952966E+01
Si 7.5335513728689669E+00 1.0272900588455874E+01 2.3970869430294456E+01
Si 6.1631489321719100E+00 8.9035054998201275E+00 2.5341377834602891E+01
Si 8.9032552554911462E+00 6.1633925860115735E+00 2.5341196723794940E+01
Si 8.9036045097689378E+00 8.9036381999406125E+00 2.2601418149966815E+01
Si 1.0271619457745379E+01 1.0271466323997187E+01 2.6710192330892056E+01
Si 6.1638995728805925E+00 1.1643283083886837E+01 6.8517373190903019E-01
Si 7.5333011871547502E+00 1.3012692675674797E+01 4.7941462668601087E+00
Si 1.0273219794373677E+01 1.3012352417552167E+01 2.0546063537920376E+00
Si 7.5333585450440372E+00 1.5752105682462179E+01 2.0545113124435934E+00
Si 6.1638388867838518E+00 1.4382436474855954E+01 3.4242582670728590E+00
Si 8.9033830081788530E+00 1.1643089486114214E+01 3.4241509635100389E+00
Si 8.9031343397271261E+00 1.4382356969804755E+01 6.8473751750021883E-01
Si 1.0273243037901763E+01 1.5752619115413603E+01 4.7938435729592239E+00
Si 6.1638961812346542E+00 1.1643334159405738E+01 6.1639680051588375E+00
Si 7.5338371458580804E+00 1.3012589952508192E+01 1.0273141011044391E+01
Si 1.0273032337092546E+01 1.3012688300536587E+01 7.5336343995117492E+00
Si 7.5334412745531294E+00 1.5752329613204834E+01 7.5334894422449254E+00
Si 6.1638945304008752E+00 1.4382211748963964E+01 8.9033456264215740E+00
Si 8.9033734306711736E+00 1.1643161287992166E+01 8.9032940448907745E+00
Si 8.9032419989192686E+00 1.4382348088484640E+01 6.1637647638255073E+00
Si 1.0273133230751958E+01 1.5752375232031877E+01 1.0272937081066280E+01
Si 6.1637604930339949E+00 1.1643200023571712E+01 1.1643255374236972E+01
Si 7.5338723590542482E+00 1.3012936517809484E+01 1.5752479968676175E+01
Si 1.0273057609329356E+01 1.3012904029378868E+01 1.3012757644646918E+01
Si 7.5338787731771983E+00 1.5752424734895584E+01 1.3012790769443916E+01
Si 6.1640196720473774E+00 1.4382668577008266E+01 1.4382631111798544E+01
Si 8.9034266426457158E+00 1.1643210043703759E+01 1.4382483554918762E+01
Si 8.9034378066602464E+00 1.4382501219993189E+01 1.1642966889280265E+01
Si 1.0273070235170167E+01 1.5752452063204693E+01 1.5752420580109291E+01
Si 6.1636321949547366E+00 1.1642950408641408E+01 1.7122322868672779E+01
Si 7.5334989699322303E+00 1.3012920528119015E+01 2.1231635827580387E+01
Si 1.0273119625048730E+01 1.3013110160922119E+01 1.8492246691467841E+01
Si 7.5336509549074355E+00 1.5752628697622988E+01 1.8492083050330418E+01
Si 6.1638013292637046E+00 1.4382958853115195E+01 1.9861844057836500E+01
Si 8.9035947722965059E+00 1.1643038072904996E+01 1.9861666903238447E+01
Si 8.9034073911663612E+00 1.4382945592087420E+01 1.7122231702750874E+01
Si 1.0273200643757553E+01 1.5752503688218612E+01 2.1231546248415146E+01
Si 6.1633031888077756E+00 1.1642658227007356E+01 2.2601679391602037E+01
Si 7.5333113416618875E+00 1.3012707363713393E+01 2.6710310103048556E+01
Si 1.0273401735080467E+01 1.3012455388649455E+01 2.3971047385160450E+01
Si 7.5333562996986734E+00 1.5752450111258867E+01 2.3970941846685331E+01
Si 6.1638042031968130E+00 1.4382698670706102E+01 2.5340800560441963E+01
Si 8.9035487873649615E+00 1.1642557359670734E+01 2.5340730439386608E+01
Si 8.9033776855745224E+00 1.4382827198839458E+01 2.2601328504429663E+01
Si 1.0273144838725893E+01 1.5752567862758132E+01 2.6710337601640383E+01
Si 6.1638660559396481E+00 1.7121739595975466E+01 6.8462620185532241E-01
Si 7.5335551404406216E+00 1.8492140221772946E+01 4.7942136141396148E+00
Si 1.0271441706011487E+01 1.8493618932435975E+01 2.0548549487081975E+00
Si 7.5287081470143074E+00 2.1236250477206273E+01 2.0543882072006796E+00
Si 6.1632309557273652E+00 1.9861756378378630E+01 3.4238364767230256E+00
Si 8.9033551325975839E+00 1.7122443077605965E+01 3.4241771452777447E+00
Si 8.9002012734994675E+00 1.9864861654315778E+01 6.8453726535956017E-01
Si 1.0272826632433528E+01 2.1231538932204945E+01 4.7939446021379224E+00
Si 6.1632046965408200E+00 1.7122548263819681E+01 6.1634440337504701E+00
Si 7.5339269163968874E+00 1.8491921141613894E+01 1.0273245121415504E+01
Si 1.0273296328495817E+01 1.8491893532435196E+01 7.5336598213725354E+00
Si 7.5339666868996167E+00 2.1231118756885856E+01 7.5339422468623907E+00
Si 6.1635972155741170E+00 1.9861500287992289E+01 8.9037276828620904E+00
Si 8.9035706591729831E+00 1.7122311542055957E+01 8.9034122189666896E+00
Si 8.9036739681284924E+00 1.9861497375106229E+01 6.1634683076312236E+00
Si 1.0273343733332176E+01 2.1231198882433350E+01 1.0273206643746077E+01
Si 6.1636528450614554E+00 1.7122333159767525E+01 1.1642837244080662E+01
Si 7.5337109959050492E+00 1.8492126083524241E+01 1.5752319179265225E+01
Si 1.0273143755312029E+01 1.8492131110743884E+01 1.3012816723606939E+01
Si 7.5335341114439975E+00 2.1231775162333534E+01 1.3012812825634168E+01
Si 6.1637982932824711E+00 1.9861927817976973E+01 1.4382767008065702E+01
Si 8.9035144697882380E+00 1.7122139749842056E+01 1.4382720431553077E+01
Si 8.9035764354445810E+00 1.9861686973284801E+01 1.1642926475925123E+01
Si 1.0273177939297621E+01 2.1231457951189633E+01 1.5752505529660160E+01
Si 6.1637118670160147E+00 1.7122132306104557E+01 1.7121923472117523E+01
Si 7.5336346989180631E+00 1.8492036510748733E+01 2.1231486708418466E+01
Si 1.0273229960687978E+01 1.8492069923275068E+01 1.8491989131254282E+01
Si 7.5334718109595364E+00 2.1231436696375422E+01 1.8491977554613733E+01
Si 6.1643271876774168E+00 1.9861625697113919E+01 1.9861660981612655E+01
Si 8.9034390978829965E+00 1.7121936108844380E+01 1.9861832002053102E+01
Si 8.9033381139775294E+00 1.9861776779329542E+01 1.7121841305737689E+01
Si 1.0273007504274586E+01 2.1231669717949050E+01 2.1231560498815274E+01
Si 6.1640568572927767E+00 1.7121838662919821E+01 2.2601108451990122E+01
Si 7.5333258950861941E+00 1.8492013411457183E+01 2.6710894737686722E+01
Si 1.0273060828198485E+01 1.8491924540584417E+01 2.3971247267697454E+01
Si 7.5340238073513692E+00 2.1231136960140823E+01 2.3970870498374861E+01
Si 6.1648867372939957E+00 1.9861457009398801E+01 2.5340916495211882E+01
Si 8.9033169814131821E+00 1.7122010733120867E+01 2.5340992656296301E+01
Si 8.9033082878423642E+00 1.9861867707372902E+01 2.2600736672679588E+01
Si 1.0273018970566987E+01 2.1231703798765061E+01 2.6710699618227753E+01
Si 6.1569082106102755E+00 2.2608038567227904E+01 6.8289104832151659E-01
Si 7.5341203260719372E+00 2.3970392608209057E+01 4.7948577443320168E+00
Si 1.0273548209330965E+01 2.3970524594227619E+01 2.0548267200174237E+00
Si 7.5380518175551385E+00 2.6709844181801770E+01 2.0552671764017685E+00
Si 6.1650180381120840E+00 2.5341942798708317E+01 3.4232643131635681E+00
Si 8.9031467555626502E+00 2.2601892339755459E+01 3.4236508364336617E+00
Si 8.9052752345939243E+00 2.5340408765833764E+01 6.8376911039943322E-01
Si 1.0273814917642664E+01 2.6709926504285370E+01 4.7943437925521115E+00
Si 6.1638184239382676E+00 2.2601410277759509E+01 6.1638246086730231E+00
Si 7.5336911890980023E+00 2.3970868500912001E+01 1.0272877533293112E+01
Si 1.0272926149701217E+01 2.3970903269406758E+01 7.5335996463780592E+00
Si 7.5289851422803116E+00 2.6710660557382322E+01 7.5289980335267330E+00
Si 6.1633469957291274E+00 2.5341380035663533E+01 8.9034721448819081E+00
Si 8.9037081367949007E+00 2.2601394651946606E+01 8.9035987802087178E+00
Si 8.9034272034202147E+00 2.5341385283483845E+01 6.1632960428643200E+00
Si 1.0271604059330231E+01 2.6710218195339571E+01 1.0271609505449412E+01
Si 6.1633104784323578E+00 2.2601839069910056E+01 1.1642603133513402E+01
Si 7.5333352391430450E+00 2.3970957170656675E+01 1.5752539731894988E+01
Si 1.0273260050900866E+01 2.3971170546503512E+01 1.3012553764879154E+01
Si 7.5332571554087240E+00 2.6710444265232535E+01 1.3012757714390151E+01
Si 6.1638714851213852E+00 2.5340838237342492E+01 1.4382716110675021E+01
Si 8.9033351367070637E+00 2.2601353649923201E+01 1.4382893339920086E+01
Si 8.9034556966926548E+00 2.5340793242097309E+01 1.1642623644955476E+01
Si 1.0273162018173698E+01 2.6710377036749666E+01 1.5752615224375171E+01
Si 6.1639328046343831E+00 2.2601141636845437E+01 1.7121877828294050E+01
Si 7.5339129878019833E+00 2.3970726893265944E+01 2.1231172075217106E+01
Si 1.0273095408162455E+01 2.3971139935476085E+01 1.8491980939091608E+01
Si 7.5333187021796917E+00 2.6710658911318554E+01 1.8492077515629461E+01
Si 6.1647772943140904E+00 2.5340624608614490E+01 1.9861427524364476E+01
Si 8.9031355776552754E+00 2.2600692271341213E+01 1.9861795571591021E+01
Si 8.9033980589041803E+00 2.5340924051110584E+01 1.7122083118660498E+01
Si 1.0272994678643741E+01 2.6710709803864148E+01 2.1231812133199011E+01
Si 6.1656248219520835E+00 2.2599423040071486E+01 2.2599543790995071E+01
Si 7.5354704037934130E+00 2.3970133386854535E+01 2.6711155110592689E+01
Si 1.0272898946082211E+01 2.3971188308154716E+01 2.3971227998680462E+01
Si 7.5355992990634739E+00 2.6711190158797518E+01 2.3970091362228310E+01
Si 6.1691515478112020E+00 2.5336706645729414E+01 2.5336624580765470E+01
Si 8.9036708500349242E+00 2.2600279044086776E+01 2.5340779621501195E+01
Si 8.9036634683329243E+00 2.5340650679282071E+01 2.2600316208339716E+01
Si 1.0274136668245967E+01 2.6710489979283150E+01 2.6710410148465236E+01
Si 1.1643908795418051E+01 6.8482776463008965E-01 6.8486709379764021E-01
Si 1.3012973736102762E+01 2.0545211671927324E+00 4.7943799396527558E+00
Si 1.5751483764917166E+01 2.0543401891666808E+00 2.0544650775894606E+00
Si 1.3013199158078583E+01 4.7944233747725358E+00 2.0544350420342430E+00
Si 1.1643639578772369E+01 3.4247563711567119E+00 3.4245557471957744E+00
Si 1.4382489910810163E+01 6.8481610967231854E-01 3.4243326275572525E+00
Si 1.4382525245184034E+01 3.4240813601524427E+00 6.8481602349780324E-01
Si 1.5751949175226288E+01 4.7942424160861785E+00 4.7943221000590164E+00
Si 1.1643231249614312E+01 6.8513116419649711E-01 6.1637662946449918E+00
Si 1.3012390637887494E+01 2.0546885536497066E+00 1.0273254301415395E+01
Si 1.5752134830507462E+01 2.0544249462831372E+00 7.5332786016672211E+00
Si 1.3012495441056524E+01 4.7940514724249459E+00 7.5332990806978639E+00
Si 1.1642954381343424E+01 3.4241163486359052E+00 8.9034329671286159E+00
Si 1.4382407146422150E+01 6.8479839658600417E-01 8.9031649028986486E+00
Si 1.4382208411620605E+01 3.4240896374476066E+00 6.1637933873158479E+00
Si 1.5752535828866195E+01 4.7938585270290712E+00 1.0273281402482558E+01
Si 1.1642030630878349E+01 6.8496187417503940E-01 1.1642146865459766E+01
Si 1.3011989260283766E+01 2.0546981782219138E+00 1.5753138341907826E+01
Si 1.5753023730273751E+01 2.0548725963694179E+00 1.3012180232460697E+01
Si 1.3012412551286404E+01 4.7940140677398135E+00 1.3012671641138672E+01
Si 1.1642822478765211E+01 3.4240792107012559E+00 1.4382533479444232E+01
Si 1.4382546743221994E+01 6.8495307734320787E-01 1.4382602130228062E+01
Si 1.4382321904334173E+01 3.4241770862240402E+00 1.1643025676316610E+01
Si 1.5752591614109035E+01 4.7941528769375950E+00 1.5752634175446765E+01
Si 1.1642035657023818E+01 6.8472983930015019E-01 1.7123076862169412E+01
Si 1.3012887981000429E+01 2.0544170358113596E+00 2.1231641686796671E+01
Si 1.5752612851061446E+01 2.0547491129215385E+00 1.8491762577889570E+01
Si 1.3012534094997271E+01 4.7940182125283455E+00 1.8491884541824060E+01
Si 1.1642699860450938E+01 3.4241438940565914E+00 1.9861572630464885E+01
Si 1.4382628005168131E+01 6.8477696078288608E-01 1.9861803028993190E+01
Si 1.4382627834383605E+01 3.4242737543032531E+00 1.7122132653574791E+01
Si 1.5752599578035118E+01 4.7940127158966233E+00 2.1231729105828755E+01
Si 1.1643254347270231E+01 6.8452638194596482E-01 2.2601176698946414E+01
Si 1.3013480276961838E+01 2.0542721480297148E+00 2.6710598046201039E+01
Si 1.5752025241558988E+01 2.0543913872594937E+00 2.3970508182293386E+01
Si 1.3013040564123187E+01 4.7940385531023031E+00 2.3970683897001841E+01
Si 1.1643298510824550E+01 3.4243477992456510E+00 2.5340743543341805E+01
Si 1.4382508765314480E+01 6.8481740616130904E-01 2.5340681724114287E+01
Si 1.4382786019404625E+01 3.4240173721809168E+00 2.2601118673640357E+01
Si 1.5752025623194593E+01 4.7942416206039828E+00 2.6710530474849595E+01
Si 1.1643375659254241E+01 6.1638078127464144E+00 6.8509910560662135E-01
Si 1.3012575498192009E+01 7.5333561390798254E+00 4.7939789918162790E+00
Si 1.5752366945364544E+01 7.5330968275579409E+00 2.0543958186518023E+00
Si 1.3012623823089395E+01 1.0273151774881626E+01 2.0545912461403777E+00
Si 1.1643104860062085E+01 8.9035096302114685E+00 3.4240335457889230E+00
Si 1.4382364492242917E+01 6.1638246995223200E+00 3.4241370375347153E+00
Si 1.4382650236282636E+01 8.9029840117360131E+00 6.8477872523916106E-01
Si 1.5752620550572782E+01 1.0273155905468370E+01 4.7937861237460746E+00
Si 1.1643235018478917E+01 6.1639696391662131E+00 6.1639070582866662E+00
Si 1.3012795790421396E+01 7.5336661720421407E+00 1.0273152697256192E+01
Si 1.5752227449842785E+01 7.5334153956552097E+00 7.5333752582315725E+00
Si 1.3012648093230260E+01 1.0273053279030661E+01 7.5336741597548915E+00
Si 1.1643283086281903E+01 8.9031977042609327E+00 8.9033333275081699E+00
Si 1.4382261022449544E+01 6.1636815140756331E+00 8.9032040008641573E+00
Si 1.4382221411966395E+01 8.9032609339201603E+00 6.1636885892452833E+00
Si 1.5752222713474470E+01 1.0273048880365108E+01 1.0273223388770488E+01
Si 1.1643088807701787E+01 6.1638509107128421E+00 1.1643227281227365E+01
Si 1.3012739234286419E+01 7.5338984811759326E+00 1.5752471564162633E+01
Si 1.5752340841889865E+01 7.5336100958793049E+00 1.3012793719695159E+01
Si 1.3012663091761050E+01 1.0272904845920699E+01 1.3012964819842653E+01
Si 1.1642841106150291E+01 8.9034413116266755E+00 1.4382619301500490E+01
Si 1.4382473732267520E+01 6.1639587469129546E+00 1.4382657827647842E+01
Si 1.4382362598262119E+01 8.9033360379554978E+00 1.1643239292187941E+01
Si 1.5752411573557502E+01 1.0272937534035330E+01 1.5752284109548667E+01
Si 1.1642821559121881E+01 6.1636424074995464E+00 1.7122377889662936E+01
Si 1.3012866749028555E+01 7.5335232687093461E+00 2.1231624753900036E+01
Si 1.5752436231939564E+01 7.5338095614690008E+00 1.8492072716786080E+01
Si 1.3012745002289110E+01 1.0273223459382475E+01 1.8492095085778793E+01
Si 1.1642873496822219E+01 8.9035819861013685E+00 1.9861619686809419E+01
Si 1.4382927446900668E+01 6.1637896197530484E+00 1.9861891498617602E+01
Si 1.4382685816613597E+01 8.9035279399235705E+00 1.7122112836033921E+01
Si 1.5752410604208803E+01 1.0273054715652648E+01 2.1231556981316267E+01
Si 1.1642650976836288E+01 6.1633183045336342E+00 2.2601693453835409E+01
Si 1.3012923664113393E+01 7.5331667054326168E+00 2.6710379625394868E+01
Si 1.5752564254610959E+01 7.5331162548298778E+00 2.3971069238460515E+01
Si 1.3012642664710601E+01 1.0273265445779513E+01 2.3971133167825311E+01
Si 1.1642755903915297E+01 8.9033993509254792E+00 2.5340805032570934E+01
Si 1.4382768600705916E+01 6.1635402854436325E+00 2.5340813712191466E+01
Si 1.4382925722584117E+01 8.9031734635795274E+00 2.2601454859928850E+01
Si 1.5752724193432934E+01 1.0273131063424414E+01 2.6710411975552578E+01
Si 1.1642148397653084E+01 1.1641960227888692E+01 6.8486881121601184E-01
Si 1.3012490962036814E+01 1.3012535057727245E+01 4.7938419524590419E+00
Si 1.5753049616750340E+01 1.3012160133569994E+01 2.0546939790435346E+00
Si 1.3011899595873818E+01 1.5753160139792737E+01 2.0545863518943026E+00
Si 1.1642849799588653E+01 1.4382472609128836E+01 3.4240105270825740E+00
Si 1.4382497540187352E+01 1.1642928038880811E+01 3.4240843195927679E+00
Si 1.4382457113289405E+01 1.4382582682117471E+01 6.8487267881979008E-01
Si 1.5752483528076514E+01 1.5752583234326073E+01 4.7939445311006281E+00
Si 1.1643085221439819E+01 1.1643150603253387E+01 6.1636859845650829E+00
Si 1.3012814885278742E+01 1.3012767702252257E+01 1.0272921864504340E+01
Si 1.5752337419288015E+01 1.3012593262891604E+01 7.5336036682047842E+00
Si 1.3012724053750297E+01 1.5752308543434467E+01 7.5336468002037860E+00
Si 1.1643042756041101E+01 1.4382364479307002E+01 8.9032953095169294E+00
Si 1.4382421838229327E+01 1.1642935252321671E+01 8.9033590925139858E+00
Si 1.4382530399564077E+01 1.4382504656151109E+01 6.1637805896185549E+00
Si 1.5752331172555913E+01 1.5752219340831843E+01 1.0272838167164389E+01
Si 1.1643028583314011E+01 1.1642969298655402E+01 1.1643007775455580E+01
Si 1.3012938724881716E+01 1.3012920213226108E+01 1.5752213378569488E+01
Si 1.5752159986215453E+01 1.3012898121816299E+01 1.3012899196196368E+01
Si 1.3012939703541118E+01 1.5752309571065169E+01 1.3012847197915280E+01
Si 1.1643135197773617E+01 1.4382667215445096E+01 1.4382575373912017E+01
Si 1.4382551993188661E+01 1.1643020350118812E+01 1.4382576055472944E+01
Si 1.4382547754531965E+01 1.4382590851107443E+01 1.1642986680619083E+01
Si 1.5752157304628710E+01 1.5752170559709608E+01 1.5752180562045680E+01
Si 1.1642782335406928E+01 1.1643072122033955E+01 1.7122412338025875E+01
Si 1.3012963101783678E+01 1.3012824338876406E+01 2.1231344053564815E+01
Si 1.5752503498048771E+01 1.3012683523136920E+01 1.8492128056744125E+01
Si 1.3012961767811646E+01 1.5752299954316157E+01 1.8492135026460495E+01
Si 1.1643213353298707E+01 1.4382854564917420E+01 1.9861901174529436E+01
Si 1.4382836869587742E+01 1.1643010108872975E+01 1.9861765486962788E+01
Si 1.4382675576006999E+01 1.4382455904665015E+01 1.7122099178595722E+01
Si 1.5752471371186825E+01 1.5752399160670105E+01 2.1231407053724279E+01
Si 1.1643026405928250E+01 1.1642853580860526E+01 2.2601492992437297E+01
Si 1.3012085609556641E+01 1.3012037210028097E+01 2.6710341261732474E+01
Si 1.5752655604991665E+01 1.3012502001311507E+01 2.3971162878497889E+01
Si 1.3012560192296506E+01 1.5752563562239567E+01 2.3971091860385357E+01
Si 1.1642935215375143E+01 1.4382658951337222E+01 2.5340907547162249E+01
Si 1.4382752380875866E+01 1.1642879230756893E+01 2.5340963829749331E+01
Si 1.4382682752986476E+01 1.4382575595482423E+01 2.2601274707692774E+01
Si 1.5752967131236391E+01 1.5753110810949511E+01 2.6710392267809027E+01
Si 1.1641905918698924E+01 1.7123121448656025E+01 6.8470650450564619E-01
Si 1.3012526163284015E+01 1.8491818136478916E+01 4.7938001887236235E+00
Si 1.5752587189043277E+01 1.8491881471110375E+01 2.0545877911390207E+00
Si 1.3012794539413729E+01 2.1231775842769100E+01 2.0544633862036941E+00
Si 1.1642627530480436E+01 1.9861669943807989E+01 3.4241521099174017E+00
Si 1.4382634207527653E+01 1.7122180387810531E+01 3.4240000490410005E+00
Si 1.4382458029730534E+01 1.9861901342152521E+01 6.8478726718258764E-01
Si 1.5752380732306762E+01 2.1231744786051870E+01 4.7939907983562700E+00
Si 1.1642860588765540E+01 1.7122255130241047E+01 6.1633867923496330E+00
Si 1.3012850514659510E+01 1.8491996446674094E+01 1.0273139938297126E+01
Si 1.5752299093601394E+01 1.8491952275025028E+01 7.5336910199231628E+00
Si 1.3012753852958847E+01 2.1231537872165987E+01 7.5333998968502769E+00
Si 1.1642942266027179E+01 1.9861435049322399E+01 8.9034921106450753E+00
Si 1.4382632072977756E+01 1.7121979349423032E+01 8.9033350326627030E+00
Si 1.4382791478719307E+01 1.9861776763343901E+01 6.1636735113356345E+00
Si 1.5752282835377866E+01 2.1231444817066574E+01 1.0273137753007088E+01
Si 1.1642850202381229E+01 1.7122314484307431E+01 1.1642815815521189E+01
Si 1.3012907657833106E+01 1.8492194591079674E+01 1.5752341434679794E+01
Si 1.5752336720817638E+01 1.8492224038298733E+01 1.3012774590097743E+01
Si 1.3012728418733932E+01 2.1231457688922355E+01 1.3012902358892129E+01
Si 1.1643081584201994E+01 1.9861811780047070E+01 1.4382785847137784E+01
Si 1.4382581817723965E+01 1.7122153276631980E+01 1.4382522782925417E+01
Si 1.4382624242349667E+01 1.9861814700809422E+01 1.1643136241010161E+01
Si 1.5752235138745572E+01 2.1231371144015846E+01 1.5752374365714701E+01
Si 1.1643221658880437E+01 1.7122165436189359E+01 1.7122145861215170E+01
Si 1.3012611903859586E+01 1.8492025219805736E+01 2.1231341486209075E+01
Si 1.5752285018559297E+01 1.8492095653858957E+01 1.8492134254201730E+01
Si 1.3012696002270483E+01 2.1231536282650701E+01 1.8492075901307292E+01
Si 1.1643232843880684E+01 1.9861929952015554E+01 1.9861815598990095E+01
Si 1.4382430499357719E+01 1.7122057289373284E+01 1.9861791285840219E+01
Si 1.4382378991036635E+01 1.9861800267417554E+01 1.7122177568669716E+01
Si 1.5752346104183877E+01 2.1231743471819541E+01 2.1231620673941119E+01
Si 1.1643062921248928E+01 1.7122116566440202E+01 2.2601494898626793E+01
Si 1.3012349109572442E+01 1.8491905330126247E+01 2.6710300029407883E+01
Si 1.5752537331611478E+01 1.8491864894791981E+01 2.3971067687077607E+01
Si 1.3012561748013972E+01 2.1231745604796799E+01 2.3970841759475281E+01
Si 1.1642992194886258E+01 1.9861758179065685E+01 2.5340870377924514E+01
Si 1.4382399363447769E+01 1.7122229849409791E+01 2.5340905499241394E+01
Si 1.4382283161298547E+01 1.9861855641806553E+01 2.2601146458824690E+01
Si 1.5752126037923093E+01 2.1231832616315241E+01 2.6710479923101182E+01
Si 1.1643185138463522E+01 2.2601160875910715E+01 6.8445836678805860E-01
Si 1.3013000524068778E+01 2.3970771493517848E+01 4.7942107478727261E+00
Si 1.5751895885744814E+01 2.3970673254445519E+01 2.0544642432029954E+00
Si 1.3013522185357697E+01 2.6710645465201811E+01 2.0543608660320158E+00
Si 1.1643338496837163E+01 2.5340550429968125E+01 3.4241648071744888E+00
Si 1.4382660673434071E+01 2.2601240707643466E+01 3.4240609378036888E+00
Si 1.4382454778410329E+01 2.5340787801259630E+01 6.8474651151169774E-01
Si 1.5752006409278488E+01 2.6710631083346907E+01 4.7945715893332830E+00
Si 1.1642533200520770E+01 2.2601711175248838E+01 6.1632577663439880E+00
Si 1.3012452895345582E+01 2.3971088798867282E+01 1.0273326390109617E+01
Si 1.5752431354816361E+01 2.3971076603931415E+01 7.5334122242706183E+00
Si 1.3012727932587257E+01 2.6710448677574458E+01 7.5332137247746411E+00
Si 1.1642649953484957E+01 2.5340800550867716E+01 8.9034621366876543E+00
Si 1.4382700385019852E+01 2.2601296124244904E+01 8.9032544968201073E+00
Si 1.4382697828758975E+01 2.5340894744613571E+01 6.1637903749008780E+00
Si 1.5752514629206230E+01 2.6710553495194496E+01 1.0273324645357830E+01
Si 1.1642773525521067E+01 2.2601526125139163E+01 1.1642908971224372E+01
Si 1.3012551440509760E+01 2.3971240966363233E+01 1.5752657804599417E+01
Si 1.5752561191535108E+01 2.3971230118100696E+01 1.3012543580668845E+01
Si 1.3012096045097245E+01 2.6710397074273530E+01 1.3012151092777744E+01
Si 1.1642945016346905E+01 2.5340991289701552E+01 1.4382701712761564E+01
Si 1.4382541978902722E+01 2.2601377312358181E+01 1.4382634195857090E+01
Si 1.4382592771509174E+01 2.5340961325390904E+01 1.1642950883577779E+01
Si 1.5753113717129475E+01 2.6710523729336593E+01 1.5753019609326891E+01
Si 1.1643103551068059E+01 2.2601453567636771E+01 1.7122097187565643E+01
Si 1.3012544279906173E+01 2.3971091298996743E+01 2.1231815624066254E+01
Si 1.5752570250542762E+01 2.3971121541007893E+01 1.8491748671865153E+01
Si 1.3012439267841707E+01 2.6710338029369314E+01 1.8491896082899245E+01
Si 1.1642934800176146E+01 2.5340959719196462E+01 1.9861748502334084E+01
Si 1.4382250319286502E+01 2.2601439062270927E+01 1.9861855563811378E+01
Si 1.4382523590172246E+01 2.5341057468325864E+01 1.7122139703248589E+01
Si 1.5752337572998004E+01 2.6710461793505104E+01 2.1231722629617725E+01
Si 1.1643190756263698E+01 2.2601270658641283E+01 2.2601159608810164E+01
Si 1.3012948337893624E+01 2.3970569449668684E+01 2.6710519173868455E+01
Si 1.5752049970400256E+01 2.3970862818728861E+01 2.3970886009287685E+01
Si 1.3013044296016828E+01 2.6710549049830153E+01 2.3970525261671455E+01
Si 1.1643604059822621E+01 2.5340558769548018E+01 2.5340473946636632E+01
Si 1.4382192881680870E+01 2.2601273829599570E+01 2.5340823365170095E+01
Si 1.4382386935578777E+01 2.5340926085937099E+01 2.2601245104225466E+01
Si 1.5751461604457814E+01 2.6710721316974162E+01 2.6710687489499747E+01
Si 1.7121038926536752E+01 6.8486055915426336E-01 6.8491948731491559E-01
Si 1.8491295406878734E+01 2.0550873237063048E+00 4.7945030300315388E+00
Si 2.1227212542286438E+01 2.0553610608563031E+00 2.0555055991314255E+00
Si 1.8491458220482258E+01 4.7943572943109771E+00 2.0550622200949595E+00
Si 1.7121624855379569E+01 3.4243698662365079E+00 3.4243854749986165E+00
Si 1.9859590053983659E+01 6.8399845683406590E-01 3.4246734189037609E+00
Si 1.9859800201232154E+01 3.4245771232283277E+00 6.8399306513585090E-01
Si 2.1231064426015749E+01 4.7948258570362929E+00 4.7947829259231600E+00
Si 1.7121891823518713E+01 6.8452164441711172E-01 6.1639585715744287E+00
Si 1.8493619293551571E+01 2.0548453272313290E+00 1.0271595753493871E+01
Si 2.1236274408970086E+01 2.0544882315325803E+00 7.5288593341780441E+00
Si 1.8492139762357915E+01 4.7940090612669239E+00 7.5336128916744309E+00
Si 1.7122342682270403E+01 3.4240633692167926E+00 8.9034472957757966E+00
Si 1.9864990181824265E+01 6.8453804287682640E-01 8.9003737592085610E+00
Si 1.9861781459022474E+01 3.4237841046179645E+00 6.1632353461848099E+00
Si 2.1231614704403313E+01 4.7941320926506705E+00 1.0272890777918741E+01
Si 1.7122986232313345E+01 6.8494399472498402E-01 1.1642166943842390E+01
Si 1.8491988864723226E+01 2.0547367854926666E+00 1.5752527296809667E+01
Si 2.1231980038472265E+01 2.0545717719789800E+00 1.3012866710688987E+01
Si 1.8491929378594829E+01 4.7939634239553808E+00 1.3012502948601556E+01
Si 1.7122259565685034E+01 3.4243247189551140E+00 1.4382713252721997E+01
Si 1.9862050895882298E+01 6.8490690454274861E-01 1.4382465028667601E+01
Si 1.9861792252752757E+01 3.4242249367236726E+00 1.1642654135010105E+01
Si 2.1231898649788278E+01 4.7938969572363872E+00 1.5752534494016698E+01
Si 1.7123123199945894E+01 6.8504420513225006E-01 1.7122967366371892E+01
Si 1.8492064915790710E+01 2.0541730256596784E+00 2.1231708457171088E+01
Si 2.1231754883234142E+01 2.0542343818177544E+00 1.8492115527395043E+01
Si 1.8491950594500839E+01 4.7937923961506348E+00 1.8491925311378864E+01
Si 1.7122099484096282E+01 3.4239769786232168E+00 1.9861668087971704E+01
Si 1.9864806791138800E+01 6.8502374187504433E-01 1.9864825258221977E+01
Si 1.9861778942057803E+01 3.4240396872672068E+00 1.7122105083861186E+01
Si 2.1231136200109159E+01 4.7943403503736759E+00 2.1231050944561964E+01
Si 1.7121860994672595E+01 6.8506798672527702E-01 2.2601190731020232E+01
Si 1.8490907449148384E+01 2.0545385401126954E+00 2.6710518126149790E+01
Si 2.1229480304709195E+01 2.0537863190078873E+00 2.3970037325489329E+01
Si 1.8492262054950189E+01 4.7937874391095905E+00 2.3971163043221388E+01
Si 1.7121498435762390E+01 3.4244069106091506E+00 2.5340450487786409E+01
Si 1.9859669513386198E+01 6.8572625994333269E-01 2.5340403828092402E+01
Si 1.9861454123024142E+01 3.4243197650424344E+00 2.2600127139598477E+01
Si 2.1229577579331771E+01 4.7948826436488510E+00 2.6711267212079466E+01
Si 1.7121915294693434E+01 6.1636120015080875E+00 6.8444971045067826E-01
Si 1.8492255798906577E+01 7.5335323333695721E+00 4.7939567122110613E+00
Si 2.1236239812517834E+01 7.5289927526669791E+00 2.0542710864543769E+00
Si 1.8493511975619519E+01 1.0271746774218776E+01 2.0548036872518218E+00
Si 1.7122496304735396E+01 8.9033556027776921E+00 3.4240040839636872E+00
Si 1.9861922183482445E+01 6.1632481541455126E+00 3.4236040486069363E+00
Si 1.9864727744357968E+01 8.9003969892104298E+00 6.8445076843451824E-01
Si 2.1231375181084449E+01 1.0272998752271784E+01 4.7941439618168094E+00
Si 1.7122562007090398E+01 6.1632870932323875E+00 6.1632248573964663E+00
Si 1.8491821535273818E+01 7.5337114768124049E+00 1.0273142714549765E+01
Si 2.1231184686501450E+01 7.5338741120523807E+00 7.5339235999670535E+00
Si 1.8491781461442795E+01 1.0273050532462090E+01 7.5338212928498347E+00
Si 1.7122060661400287E+01 8.9034417620676916E+00 8.9035665749426034E+00
Si 1.9861471460890677E+01 6.1634741609495114E+00 8.9036084397837776E+00
Si 1.9861438888804674E+01 8.9035714209495147E+00 6.1635495756563854E+00
Si 2.1231251128997158E+01 1.0273017539353701E+01 1.0273181585379772E+01
Si 1.7122269647528135E+01 6.1634512047583794E+00 1.1642785749005922E+01
Si 1.8492121253908714E+01 7.5335978023912569E+00 1.5752526488948622E+01
Si 2.1231599824231115E+01 7.5333223405326830E+00 1.3012805952524424E+01
Si 1.8491992971919437E+01 1.0272880230978055E+01 1.3012835626433271E+01
Si 1.7122064406560419E+01 8.9031811631678028E+00 1.4382768582248191E+01
Si 1.9861923154880905E+01 6.1636234754421624E+00 1.4382962573908578E+01
Si 1.9861529265871628E+01 8.9033542680395481E+00 1.1642849919963712E+01
Si 2.1231495464384071E+01 1.0273005611072106E+01 1.5752354597851934E+01
Si 1.7122039061176931E+01 6.1637575228334907E+00 1.7122162221536151E+01
Si 1.8492104549159489E+01 7.5334757468069400E+00 2.1231588458821843E+01
Si 2.1231635506889599E+01 7.5334875651056361E+00 1.8491989575997117E+01
Si 1.8492118137937705E+01 1.0273040733473527E+01 1.8492103668541642E+01
Si 1.7121920474065753E+01 8.9033112800383538E+00 1.9861930713426784E+01
Si 1.9861831909015052E+01 6.1643511712686339E+00 1.9861702557390583E+01
Si 1.9861878046973548E+01 8.9032690804821524E+00 1.7121903478281784E+01
Si 2.1231552348765831E+01 1.0273104382600748E+01 2.1231685286430562E+01
Si 1.7121945051075269E+01 6.1637997628216175E+00 2.2601183479679921E+01
Si 1.8492093061050625E+01 7.5332387020834126E+00 2.6710763227091785E+01
Si 2.1231142580079620E+01 7.5339235680633987E+00 2.3970837841147109E+01
Si 1.8491877916181590E+01 1.0273129797850183E+01 2.3971232649209519E+01
Si 1.7122072720538668E+01 8.9032671505325869E+00 2.5341014540116692E+01
Si 1.9861477086087120E+01 6.1647150050503994E+00 2.5340759098282845E+01
Si 1.9861822436728740E+01 8.9032446784954935E+00 2.2600841925178528E+01
Si 2.1231665939123289E+01 1.0273115358459609E+01 2.6710701745024650E+01
Si 1.7123050259232592E+01 1.1642216938712725E+01 6.8468720439908082E-01
Si 1.8491831224256604E+01 1.3012655483713569E+01 4.7940793519605069E+00
Si 2.1231795245598136E+01 1.3012940483984199E+01 2.0545480989866132E+00
Si 1.8491884423883452E+01 1.5752593439598165E+01 2.0546261574312257E+00
Si 1.7122180388067644E+01 1.4382720287606313E+01 3.4241659191159610E+00
Si 1.9861597378569012E+01 1.1642873050811094E+01 3.4242604326352981E+00
Si 1.9861995341055575E+01 1.4382593579411274E+01 6.8478908868318100E-01
Si 2.1231807510851169E+01 1.5752429483493309E+01 4.7940852312940425E+00
Si 1.7122270144904981E+01 1.1642683849539734E+01 6.1634355161430259E+00
Si 1.8492052735308906E+01 1.3012605877825068E+01 1.0273117050302963E+01
Si 2.1231591429177119E+01 1.3012755189963682E+01 7.5335953127862449E+00
Si 1.8491885840829234E+01 1.5752413869498856E+01 7.5337968679357346E+00
Si 1.7122060436027759E+01 1.4382443939999371E+01 8.9033264427764642E+00
Si 1.9861554117081081E+01 1.1642671054406545E+01 8.9035066924416437E+00
Si 1.9861854054208997E+01 1.4382907585646867E+01 6.1639314082298693E+00
Si 2.1231378219322917E+01 1.5752394855906674E+01 1.0273182299071523E+01
Si 1.7122258585612041E+01 1.1642761899194475E+01 1.1642955693480580E+01
Si 1.8492246244473190E+01 1.3012725328270671E+01 1.5752260267171993E+01
Si 2.1231339347896711E+01 1.3012679197783230E+01 1.3012699989651999E+01
Si 1.8492069522821630E+01 1.5752302725958652E+01 1.3012783403107601E+01
Si 1.7122049628064286E+01 1.4382490931737822E+01 1.4382573138902004E+01
Si 1.9861792669652402E+01 1.1642868378681802E+01 1.4382612261904411E+01
Si 1.9861672898010610E+01 1.4382633678591608E+01 1.1643062753066740E+01
Si 2.1231416168541255E+01 1.5752332485545264E+01 1.5752338605221729E+01
Si 1.7122291209474188E+01 1.1642927823857354E+01 1.7122069847998681E+01
Si 1.8492008452367806E+01 1.3012684704742592E+01 2.1231427605939125E+01
Si 2.1231431496807751E+01 1.3012660823032512E+01 1.8492020459803985E+01
Si 1.8492001796547061E+01 1.5752311796508749E+01 1.8491965380866827E+01
Si 1.7122142159916748E+01 1.4382422656016232E+01 1.9861733183723057E+01
Si 1.9861873772220154E+01 1.1643280684799148E+01 1.9861883978996541E+01
Si 1.9861784409202961E+01 1.4382403390535009E+01 1.7122038124226460E+01
Si 2.1231560862025926E+01 1.5752207019193143E+01 2.1231594664697571E+01
Si 1.7122043415481034E+01 1.1643062380073799E+01 2.2601430041744049E+01
Si 1.8491867711516367E+01 1.3012630692607729E+01 2.6710260930309516E+01
Si 2.1231772531527238E+01 1.3012600393603485E+01 2.3970995690374675E+01
Si 1.8491915883311929E+01 1.5752649665572743E+01 2.3971071599133865E+01
Si 1.7122151475396489E+01 1.4382635827033880E+01 2.5340878276314516E+01
Si 1.9861601303398096E+01 1.1643071239942946E+01 2.5340912619151947E+01
Si 1.9861849625566546E+01 1.4382205750291924E+01 2.2601303322152223E+01
Si 2.1231874601947691E+01 1.5752321361937417E+01 2.6710536456543142E+01
Si 1.7123042628094922E+01 1.7123046475376363E+01 6.8487574945874319E-01
Si 1.8491799926644337E+01 1.8491766234003642E+01 4.7938519955006882E+00
Si 2.1231723046174899E+01 1.8491937339925286E+01 2.0543698300416700E+00
Si 1.8491976552037258E+01 2.1231641202951899E+01 2.0543740110391382E+00
Si 1.7121976763402717E+01 1.9861603832140297E+01 3.4241211322012388E+00
Si 1.9861658601828516E+01 1.7121920317396157E+01 3.4241251486080482E+00
Si 1.9864836738146817E+01 1.9864782764646925E+01 6.8524290002335841E-01
Si 2.1230984326130990E+01 2.1230959967452158E+01 4.7943232198027896E+00
Si 1.7121890977978534E+01 1.7121964430731822E+01 6.1637578170979124E+00
Si 1.8491958118471388E+01 1.8492075885909760E+01 1.0273219483509108E+01
Si 2.1231397272080429E+01 1.8491908416148298E+01 7.5335348121506014E+00
Si 1.8491814891048488E+01 2.1231455329663667E+01 7.5335491514284563E+00
Si 1.7121692725888938E+01 1.9861754245646640E+01 8.9034076670301552E+00
Si 1.9861694707288489E+01 1.7121852582429643E+01 8.9034330484114008E+00
Si 1.9861605849991275E+01 1.9861649522866657E+01 6.1643462140542802E+00
Si 2.1231360914428198E+01 2.1231555109521395E+01 1.0273043872558285E+01
Si 1.7122026139644596E+01 1.7122048662996672E+01 1.1642966252769966E+01
Si 1.8491952214272821E+01 1.8491964456968102E+01 1.5752325558564586E+01
Si 2.1231379286666812E+01 1.8492037218020691E+01 1.3012744667012333E+01
Si 1.8491932789019451E+01 2.1231554793770265E+01 1.3012764486303615E+01
Si 1.7122017321117294E+01 1.9861783957342087E+01 1.4382478226841343E+01
Si 1.9861712884324515E+01 1.7122015529442635E+01 1.4382426643685099E+01
Si 1.9861725223846818E+01 1.9861874431658336E+01 1.1643398396550245E+01
Si 2.1231493418740158E+01 2.1231628541101902E+01 1.5752281780674048E+01
Si 1.7122098417239872E+01 1.7122273776615465E+01 1.7122283593116009E+01
Si 1.8491995688664822E+01 1.8491964070698888E+01 2.1231288157912182E+01
Si 2.1231293353646500E+01 1.8491857280056770E+01 1.8491955947179040E+01
Si 1.8491894411745168E+01 2.1231314059288440E+01 1.8491783255433351E+01
Si 1.7122293970730340E+01 1.9861688426722246E+01 1.9861599008780100E+01
Si 1.9861525692568481E+01 1.7122179802797543E+01 1.9861573256694637E+01
Si 1.9861557409158490E+01 1.9861496969959898E+01 1.7122207465478883E+01
Si 2.1231306865759951E+01 2.1231137748592815E+01 2.1231254188575623E+01
Si 1.7122378410005851E+01 1.7122365438563357E+01 2.2601532271734708E+01
Si 1.8493506776423789E+01 1.8493603169194117E+01 2.6710170129532866E+01
Si 2.1231672992243496E+01 1.8492130106253619E+01 2.3971034782679688E+01
Si 1.8492313895733894E+01 2.1231442031061743E+01 2.3971033133964127E+01
Si 1.7122347419481901E+01 1.9861685137851786E+01 2.5340822218831580E+01
Si 1.9861705101610816E+01 1.7122475356418608E+01 2.5340879698456614E+01
Si 1.9861653585568327E+01 1.9861404332371396E+01 2.2601626003648402E+01
Si 2.1236367970233836E+01 2.1236192543122865E+01 2.6710840270126443E+01
Si 1.7121691572261376E+01 2.2601136335069103E+01 6.8526975667688950E-01
Si 1.8492052639617675E+01 2.3971079884168716E+01 4.7939801775135518E+00
Si 2.1229421487237882E+01 2.3970102250863167E+01 2.0539329216325313E+00
Si 1.8490702930795614E+01 2.6710466199294398E+01 2.0547244055201519E+00
Si 1.7121304172214050E+01 2.5340500063753559E+01 3.4246736171858219E+00
Si 1.9861305332156853E+01 2.2600165307118196E+01 3.4244094209202380E+00
Si 1.9859557151898528E+01 2.5340379471118382E+01 6.8594122540227731E-01
Si 2.1229317869688956E+01 2.6711246504093882E+01 4.7949961576879341E+00
Si 1.7121673350675653E+01 2.2601134595190270E+01 6.1639659046738853E+00
Si 1.8491789081389175E+01 2.3971261419366115E+01 1.0273219623358013E+01
Si 2.1231002167289020E+01 2.3970622349065685E+01 7.5338850543040010E+00
Si 1.8492100362666950E+01 2.6710777847655244E+01 7.5335292167573886E+00
Si 1.7121945862421178E+01 2.5341122574302069E+01 8.9034991335194604E+00
Si 1.9861567005751560E+01 2.2600727716948281E+01 8.9032565578942808E+00
Si 1.9861277177556847E+01 2.5340666750072764E+01 6.1648913337672164E+00
Si 2.1231899311257369E+01 2.6710719382177473E+01 1.0273078876899477E+01
Si 1.7121941687335553E+01 2.2601439079193206E+01 1.1643105790098025E+01
Si 1.8491782331696463E+01 2.3971241835225094E+01 1.5752440968107434E+01
Si 2.1231844116237443E+01 2.3971073103821446E+01 1.3012516973557560E+01
Si 1.8491954071249239E+01 2.6710505517125629E+01 1.3012384275005362E+01
Si 1.7122181742553561E+01 2.5341108246393574E+01 1.4382343248708862E+01
Si 1.9861861946167298E+01 2.2601444043189861E+01 1.4382177315790376E+01
Si 1.9861695243791502E+01 2.5341015539926367E+01 1.1642974773574702E+01
Si 2.1231920999931486E+01 2.6710511046601525E+01 1.5752180854464985E+01
Si 1.7122282807317422E+01 2.2601600586766914E+01 1.7122171926741522E+01
Si 1.8492256421191726E+01 2.3970845726061963E+01 2.1231464095606707E+01
Si 2.1231485990413859E+01 2.3970925314849776E+01 1.8492109146601738E+01
Si 1.8493509554192066E+01 2.6710167658185117E+01 1.8493444742130592E+01
Si 1.7122482064829427E+01 2.5340758612704899E+01 1.9861604062670065E+01
Si 1.9861578276473619E+01 2.2601408150066945E+01 1.9861446304817566E+01
Si 1.9861653934135745E+01 2.5340861879890191E+01 1.7122302681083674E+01
Si 2.1236142045706373E+01 2.6710506322292304E+01 2.1236285866038632E+01
Si 1.7122602064641299E+01 2.2601781244876271E+01 2.2601900235172167E+01
Si 1.8491317795605234E+01 2.3970514938158630E+01 2.6710176587238021E+01
Si 2.1231032357296534E+01 2.3970181448196360E+01 2.3970454681682604E+01
Si 1.8491347565059382E+01 2.6709937490520630E+01 2.3970685980085058E+01
Si 1.7121696867133927E+01 2.5340690188225167E+01 2.5340871434535515E+01
Si 1.9861850135557464E+01 2.2601738983994821E+01 2.5341538917109670E+01
Si 1.9861732512725361E+01 2.5341177355776129E+01 2.2601955577480130E+01
Si 2.1226998676776986E+01 2.6709668213631971E+01 2.6709829375359423E+01
Si 2.2594195064710384E+01 6.8483858740301784E-01 6.8487951602885411E-01
Si 2.3980058778946994E+01 2.0600518829378065E+00 4.7852806033898769E+00
Si 2.6711565980921453E+01 2.0535595995907521E+00 2.0535033468392414E+00
Si 2.3979914844999701E+01 4.7851984396086076E+00 2.0601279776911166E+00
Si 2.2600329440504751E+01 3.4232621599108395E+00 3.4234216288438204E+00
Si 2.5345316212737767E+01 6.6562393604866577E-01 3.4198101971004027E+00
Si 2.5345152547440104E+01 3.4198094795619611E+00 6.6564297560660013E-01
Si 2.6705003363038159E+01 4.7851744370340352E+00 4.7851715521341784E+00
Si 2.2607982002453245E+01 6.8288653245695063E-01 6.1570723522339748E+00
Si 2.3970750797277400E+01 2.0549859195060138E+00 1.0273821202465337E+01
Si 2.6709773299295705E+01 2.0552834928910220E+00 7.5381863545331500E+00
Si 2.3970406500367201E+01 4.7947888607743669E+00 7.5341331053197980E+00
Si 2.2601958348303501E+01 3.4237432793456617E+00 8.9033446256433457E+00
Si 2.5340434763576756E+01 6.8377732003688996E-01 8.9055331198753294E+00
Si 2.5341959105594484E+01 3.4232184989688350E+00 6.1649935914266116E+00
Si 2.6710227911691849E+01 4.7944533064212491E+00 1.0273844021577210E+01
Si 2.2601398313329028E+01 6.8448219332173299E-01 1.1643369743287343E+01
Si 2.3970829113410801E+01 2.0543692166844600E+00 1.5752113179285521E+01
Si 2.6710766846466051E+01 2.0543126813690398E+00 1.3013748595638063E+01
Si 2.3970944062170641E+01 4.7942061461663492E+00 1.3013093067112091E+01
Si 2.2601534383904401E+01 3.4240362655659822E+00 1.4382833594757326E+01
Si 2.5340951568591137E+01 6.8466211624203421E-01 1.4382657414972689E+01
Si 2.5340903243025693E+01 3.4242800502628659E+00 1.1643466065885928E+01
Si 2.6710614157203945E+01 4.7944074838282740E+00 1.5752056373903669E+01
Si 2.2601261571774454E+01 6.8515647397821422E-01 1.7121819192317894E+01
Si 2.3970208363134372E+01 2.0537983810331011E+00 2.1229400215562130E+01
Si 2.6710514362916289E+01 2.0545705296397903E+00 1.8490914673027600E+01
Si 2.3971166857441968E+01 4.7938622687983576E+00 1.8492198976714540E+01
Si 2.2600241226441614E+01 3.4243174393447031E+00 1.9861401233881924E+01
Si 2.5340426883334295E+01 6.8574163234425922E-01 1.9859592787065289E+01
Si 2.5340605060867937E+01 3.4245498613111525E+00 1.7121527565600609E+01
Si 2.6711241189333386E+01 4.7948995579042695E+00 2.1229524197086377E+01
Si 2.2608083757072986E+01 6.8672791310294612E-01 2.2607970804159940E+01
Si 2.3959707233619092E+01 2.0563479213337623E+00 2.6708581986808220E+01
Si 2.6708713150192469E+01 2.0563974606766711E+00 2.3959769629666134E+01
Si 2.3969668581678782E+01 4.7953500349722100E+00 2.3969581186654757E+01
Si 2.2595917137879162E+01 3.4283240689502850E+00 2.5336617862724474E+01
Si 2.5345365320012228E+01 7.0399611169574361E-01 2.5345280673239539E+01
Si 2.5336739929301743E+01 3.4282743290909332E+00 2.2595882363605604E+01
Si 2.6708504984991968E+01 4.8053844052833359E+00 2.6708663963938275E+01
Si 2.2608079462529755E+01 6.1571496031683886E+00 6.8285642291617510E-01
Si 2.3970249057641571E+01 7.5342068138878036E+00 4.7948582877796211E+00
Si 2.6709634074632973E+01 7.5381040283795073E+00 2.0554680777742540E+00
Si 2.3970573728668086E+01 1.0273761607021154E+01 2.0550649639205480E+00
Si 2.2601766039276512E+01 8.9033993552093893E+00 3.4237651012860284E+00
Si 2.5341750866043363E+01 6.1649254093425290E+00 3.4233578788075416E+00
Si 2.5340404806967143E+01 8.9054893996779114E+00 6.8394312364471910E-01
Si 2.6710236820633789E+01 1.0273731217423503E+01 4.7945484569976733E+00
Si 2.2601413639531685E+01 6.1637021276922912E+00 6.1637908678328399E+00
Si 2.3971094615268168E+01 7.5335616945090722E+00 1.0272967694881631E+01
Si 2.6710738128228133E+01 7.5288524735532372E+00 7.5289005767067829E+00
Si 2.3971000035250679E+01 1.0272920809565150E+01 7.5336341710256898E+00
Si 2.2601612749781580E+01 8.9034974222161622E+00 8.9036241955573097E+00
Si 2.5341497516017817E+01 6.1632145696200435E+00 8.9034009524242421E+00
Si 2.5341402631762865E+01 8.9033502523326966E+00 6.1632947821610200E+00
Si 2.6710268214608398E+01 1.0271492063921379E+01 1.0271671144086527E+01
Si 2.2601895938642937E+01 6.1632991234549630E+00 1.1642645879003281E+01
Si 2.3971040525004479E+01 7.5332025299330896E+00 1.5752475056593411E+01
Si 2.6710679764690308E+01 7.5332216811313000E+00 1.3012926813390322E+01
Si 2.3971050110123773E+01 1.0273170147009694E+01 1.3012478590812627E+01
Si 2.2601305305525731E+01 8.9030706972552061E+00 1.4382789753504435E+01
Si 2.5341016242089136E+01 6.1637398455787533E+00 1.4382787381791395E+01
Si 2.5340931183985141E+01 8.9033772129623774E+00 1.1642817467228973E+01
Si 2.6710347954462495E+01 1.0273039229587308E+01 1.5752579920455307E+01
Si 2.2601234150885528E+01 6.1638129201522629E+00 1.7121822836045116E+01
Si 2.3970785732275846E+01 7.5339833272487642E+00 2.1231062107263512E+01
Si 2.6710734142810431E+01 7.5332332782512914E+00 1.8492004034215725E+01
Si 2.3971106423124681E+01 1.0273128226218171E+01 1.8491899193318737E+01
Si 2.2600679976487932E+01 8.9033347813092121E+00 1.9861850118424599E+01
Si 2.5340689049175332E+01 6.1647670264175680E+00 1.9861426777838432E+01
Si 2.5340910897724797E+01 8.9033086990854304E+00 1.7122078714618425E+01
Si 2.6710708841491449E+01 1.0273062216052004E+01 2.1231653248715791E+01
Si 2.2599471174117618E+01 6.1656086930542227E+00 2.2599409330149207E+01
Si 2.3970258569554101E+01 7.5356750193254891E+00 2.6711160620850844E+01
Si 2.6711295800180142E+01 7.5356255762365612E+00 2.3970131178784616E+01
Si 2.3971199040048813E+01 1.0272852479706238E+01 2.3971155117210852E+01
Si 2.2600238690441131E+01 8.9037098111195139E+00 2.5340739712455498E+01
Si 2.5336711095870008E+01 6.1692150188282948E+00 2.5336613265583726E+01
Si 2.5340759713914260E+01 8.9036532708758820E+00 2.2600223340496068E+01
Si 2.6710435743262362E+01 1.0274362277653271E+01 2.6710513323899452E+01
Si 2.2601152047906343E+01 1.1643293225780532E+01 6.8456029518303319E-01
Si 2.3970881334115344E+01 1.3012979862433212E+01 4.7942234192820496E+00
Si 2.6710724896189664E+01 1.3013480011279384E+01 2.0543979825047796E+00
Si 2.3970831547963162E+01 1.5751989705678684E+01 2.0545112320679420E+00
Si 2.2601403430519547E+01 1.4382779935675163E+01 3.4241468466503822E+00
Si 2.5340850683367048E+01 1.1643260942108336E+01 3.4243942537640826E+00
Si 2.5340838250760399E+01 1.4382399617861450E+01 6.8480985378509318E-01
Si 2.6710617130055613E+01 1.5751978653890763E+01 4.7945497664182808E+00
Si 2.2601742436214469E+01 1.1642594968999061E+01 6.1633513586469189E+00
Si 2.3971128046785953E+01 1.3012457691075126E+01 1.0273318994183118E+01
Si 2.6710496646149863E+01 1.3012886170574971E+01 7.5333504869325374E+00
Si 2.3970912999153668E+01 1.5752443790971260E+01 7.5333057609939562E+00
Si 2.2601259005934448E+01 1.4382816772239133E+01 8.9033858542964168E+00
Si 2.5340917238344719E+01 1.1642615377112053E+01 8.9035416255717372E+00
Si 2.5340871769480096E+01 1.4382715768383280E+01 6.1638112496807071E+00
Si 2.6710266389648911E+01 1.5752631398432447E+01 1.0273176980218846E+01
Si 2.2601466955760326E+01 1.1642731360315912E+01 1.1642727519928799E+01
Si 2.3971147710181448E+01 1.3012449723064931E+01 1.5752511299150308E+01
Si 2.6710365759857243E+01 1.3011956449846076E+01 1.3012065903700559E+01
Si 2.3971015142419557E+01 1.5752611301648475E+01 1.3012440770978950E+01
Si 2.2601251317754475E+01 1.4382509937497275E+01 1.4382486791893866E+01
Si 2.5340897084085967E+01 1.1642767872868490E+01 1.4382614849955383E+01
Si 2.5340912169313615E+01 1.4382609683504400E+01 1.1642970502001376E+01
Si 2.6710317391643532E+01 1.5752991628140030E+01 1.5752973115546236E+01
Si 2.2601394088532228E+01 1.1643024538106456E+01 1.7121958418532135E+01
Si 2.3971006759039934E+01 1.3012596692643905E+01 2.1231795734644823E+01
Si 2.6710346897401688E+01 1.3012392078343506E+01 1.8491800241184649E+01
Si 2.3971078425504661E+01 1.5752520022541642E+01 1.8491829129255354E+01
Si 2.2601291312266181E+01 1.4382207545307592E+01 1.9861861828446987E+01
Si 2.5340900730697967E+01 1.1643019552308450E+01 1.9861651978263346E+01
Si 2.5340888921991503E+01 1.4382406446239521E+01 1.7122150833797043E+01
Si 2.6710585004930646E+01 1.5752135083266387E+01 2.1231752611922854E+01
Si 2.2601222778789360E+01 1.1643280821134805E+01 2.2601221669564666E+01
Si 2.3970512031284031E+01 1.3013035202113356E+01 2.6710560631497525E+01
Si 2.6710619180340760E+01 1.3013008176578509E+01 2.3970544708695542E+01
Si 2.3970848008205600E+01 1.5751988853242921E+01 2.3970778973413694E+01
Si 2.2601219999481231E+01 1.4382333324393233E+01 2.5340894088895922E+01
Si 2.5340481242425977E+01 1.1643674255025761E+01 2.5340461414082302E+01
Si 2.5340959578362668E+01 1.4382319282924614E+01 2.2601276635704071E+01
Si 2.6710631286217957E+01 1.5751430093773545E+01 2.6710536610318698E+01
Si 2.2601318317181629E+01 1.7121804473235422E+01 6.8528093191979855E-01
Si 2.3971157949171666E+01 1.8492171825474490E+01 4.7939604952492392E+00
Si 2.6710597728791139E+01 1.8490790909350174E+01 2.0546579507221914E+00
Si 2.3970170768749981E+01 2.1229351901914310E+01 2.0538588144551082E+00
Si 2.2600172880267213E+01 1.9861339755101259E+01 3.4243650309989389E+00
Si 2.5340602035390912E+01 1.7121441156576672E+01 3.4246789370199320E+00
Si 2.5340555274747864E+01 1.9859608804213963E+01 6.8583591176493108E-01
Si 2.6711231032577100E+01 2.1229360563354348E+01 4.7949914330037329E+00
Si 2.2601166574102542E+01 1.7121821407885477E+01 6.1639167518844387E+00
Si 2.3971080996011949E+01 1.8492031430441067E+01 1.0273044027418466E+01
Si 2.6710809962586229E+01 1.8491951697205387E+01 7.5334439943748341E+00
Si 2.3970730353726836E+01 2.1231092573820042E+01 7.5339039385488951E+00
Si 2.2600521326165431E+01 1.9861835263423735E+01 8.9031887064603197E+00
Si 2.5340839608487467E+01 1.7122032561365621E+01 8.9033557694812711E+00
Si 2.5340765598955659E+01 1.9861304279713075E+01 6.1649201323824627E+00
Si 2.6710836517805195E+01 2.1231688403380982E+01 1.0272986046838312E+01
Si 2.2601359483697372E+01 1.7122176746073574E+01 1.1643025119000859E+01
Si 2.3971102285707474E+01 1.8491793117210793E+01 1.5752517634492870E+01
Si 2.6710283140327597E+01 1.8491964102472096E+01 1.3012397390402942E+01
Si 2.3970888504309674E+01 2.1231686256309587E+01 1.3012498874946088E+01
Si 2.2601256554178072E+01 1.9861860631533720E+01 1.4382286008438884E+01
Si 2.5340874090900165E+01 1.7122161505447043E+01 1.4382356150587889E+01
Si 2.5340897157163312E+01 1.9861741170109589E+01 1.1642903835637760E+01
Si 2.6710596695792898E+01 2.1231685880038437E+01 1.5752171229281203E+01
Si 2.2601528415200516E+01 1.7122286394230212E+01 1.7122330150978840E+01
Si 2.3971071687789600E+01 1.8492059455624290E+01 2.1231478304073068E+01
Si 2.6710263142185394E+01 1.8493354485514597E+01 1.8493461027996961E+01
Si 2.3971013065098536E+01 2.1231272013155174E+01 1.8492147096177760E+01
Si 2.2601590085659200E+01 1.9861378808562034E+01 1.9861551454198629E+01
Si 2.5340899185006997E+01 1.7122284174592423E+01 1.9861620888668373E+01
Si 2.5340944232462430E+01 1.9861507078611531E+01 1.7122314325987556E+01
Si 2.6710836964946282E+01 2.1236025009623464E+01 2.1236236305880229E+01
Si 2.2601809997084050E+01 1.7122378153856701E+01 2.2601705894765548E+01
Si 2.3970693386199368E+01 1.8491352466728038E+01 2.6710138501692786E+01
Si 2.6710243724039255E+01 1.8491176345631420E+01 2.3970512675600489E+01
Si 2.3970423648628504E+01 2.1230993267211094E+01 2.3970301728268335E+01
Si 2.2601982705436825E+01 1.9861812644164658E+01 2.5341415264647630E+01
Si 2.5340739534350508E+01 1.7121717934791938E+01 2.5340657179800665E+01
Si 2.5341487729483305E+01 1.9861632662287050E+01 2.2601854409019907E+01
Si 2.6709816958122044E+01 2.1226962111232982E+01 2.6709641165431393E+01
Si 2.2608206165478457E+01 2.2608115451810701E+01 6.8691115970055161E-01
Si 2.3969676823927617E+01 2.3969657699910449E+01 4.7953227773464207E+00
Si 2.6708685097909360E+01 2.3959546615012314E+01 2.0564942400585715E+00
Si 2.3959707273790453E+01 2.6708628558280203E+01 2.0564834144286346E+00
Si 2.2595783233232996E+01 2.5336728795188538E+01 3.4284399882257102E+00
Si 2.5336688377399479E+01 2.2595747259328267E+01 3.4284052174428603E+00
Si 2.5345371162276976E+01 2.5345246722084784E+01 7.0426701677798420E-01
Si 2.6708633229296797E+01 2.6708568153697243E+01 4.8053363980752906E+00
Si 2.2599427165458550E+01 2.2599363180870000E+01 6.1654855500849228E+00
Si 2.3971168012357019E+01 2.3971072405273116E+01 1.0272835470648157E+01
Si 2.6711189430123952E+01 2.3970195292066091E+01 7.5356382218624427E+00
Si 2.3970091458333805E+01 2.6711189595160917E+01 7.5356683107348115E+00
Si 2.2600206480250119E+01 2.5340561729840871E+01 8.9036276751572707E+00
Si 2.5340744604085682E+01 2.2600157808316624E+01 8.9036314389865758E+00
Si 2.5336655763918280E+01 2.5336723739936595E+01 6.1691917773120926E+00
Si 2.6710554467889438E+01 2.6710435222033343E+01 1.0274343305556652E+01
Si 2.2601089210687118E+01 2.2601156511176082E+01 1.1643155959918916E+01
Si 2.3970874469537943E+01 2.3970543119535442E+01 1.5751996557521220E+01
Si 2.6710565474371464E+01 2.3970524711559108E+01 1.3013020734235953E+01
Si 2.3970759216145883E+01 2.6710484536025977E+01 1.3013105753084849E+01
Si 2.2601406075889734E+01 2.5340837809712344E+01 1.4382368856764346E+01
Si 2.5340918841792032E+01 2.2601044342451040E+01 1.4382220832247468E+01
Si 2.5340537357255002E+01 2.5340413027708770E+01 1.1643584486723581E+01
Si 2.6710700779145963E+01 2.6710432812699615E+01 1.5751656991148478E+01
Si 2.2601794746018456E+01 2.2601614136970220E+01 1.7122501564695590E+01
Si 2.3970299517907293E+01 2.3970196107948418E+01 2.1230901254225390E+01
Si 2.6710037068046617E+01 2.3970372747021450E+01 1.8491430057718606E+01
Si 2.3970608933890112E+01 2.6709944954838274E+01 1.8491314868838668E+01
Si 2.2601793244037559E+01 2.5341253371115922E+01 1.9861721557593341E+01
Si 2.5341356597366591E+01 2.2601580968175448E+01 1.9861820934952561E+01
Si 2.5340712531302447E+01 2.5340425399420489E+01 1.7121810352103623E+01
Si 2.6709712506044497E+01 2.6709672658822686E+01 2.1227046303529299E+01
Si 2.2601423239197878E+01 2.2601362614695397E+01 2.2601417392033362E+01
Si 2.3980111843753679E+01 2.3980007155575027E+01 2.6705022239636495E+01
Si 2.6705138248611583E+01 2.3979849300103272E+01 2.3979845160323340E+01
Si 2.3979992607749651E+01 2.6704878258990817E+01 2.3979939926016950E+01
Si 2.2600186835833991E+01 2.5341821323641287E+01 2.5341922938440138E+01
Si 2.5341927855697978E+01 2.2600185206254260E+01 2.5341800763483949E+01
Si 2.5341851377920989E+01 2.5341693425659553E+01 2.2600135020919428E+01
Si 2.6711613153697442E+01 2.6711622492371799E+01 2.6711720998308671E+01
&END COORD
&KIND Si
ELEMENT Si
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q4
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL_UZH
WFN_RESTART_FILE_NAME ./cp2k-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 3 #Spin multiplicity
LSD
&QS
EPS_DEFAULT 1E-14 #This is default. Set all EPS_xxx to values such that the energy will be correct up to this value
METHOD GPW
&END QS
&POISSON
PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
PSOLVER PERIODIC #The way to solve Poisson equation
&END POISSON
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&MGRID
CUTOFF 600
REL_CUTOFF 70
&END MGRID
&SCF
MAX_SCF 200
EPS_SCF 1.0E-05 #Convergence threshold of density matrix during SCF
#SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
ADDED_MOS 10 10
&DIAGONALIZATION
ALGORITHM STANDARD #Algorithm for diagonalization. DAVIDSON is faster for large systems
&END DIAGONALIZATION
&MIXING #How to mix old and new density matrices
METHOD BROYDEN_MIXING #PULAY_MIXING is also a good alternative
ALPHA 0.05 #Default. Mixing 40% of new density matrix with the old one
NBROYDEN 8 #Default is 4. Number of previous steps stored for the actual mixing scheme
&END MIXING
#&OT
# PRECONDITIONER FULL_ALL #FULL_SINGLE_INVERSE is also worth to try. FULL_ALL is better but quite expensive for large sy
# MINIMIZER CG #CG is worth to consider in difficult cases
# LINESEARCH 3PNT #1D line search algorithm for CG. 2PNT is default, 3PNT is better but more costly. GOLD is best but very e
#&END OT
#&OUTER_SCF
# MAX_SCF 20 #Maximum number of steps of outer SCF
# EPS_SCF 1.0E-05 #Convergence threshold of outer SCF
#&END OUTER_SCF
&PRINT
&RESTART OFF #Use "&RESTART OFF" can prevent generating wfn file
&END RESTART
&END PRINT
&END SCF
&PRINT
&MO_CUBES
WRITE_CUBE F
NHOMO 1
NLUMO 10
&END MO_CUBES
&HYPERFINE_COUPLING_TENSOR
&END HYPERFINE_COUPLING_TENSOR
&E_DENSITY_CUBE
STRIDE 1 #Stride of exported cube file
&END E_DENSITY_CUBE
&END PRINT
&END DFT
&END FORCE_EVAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION #Search for minimum
OPTIMIZER BFGS #Can also be CG (more robust for difficult cases) or LBFGS
MAX_ITER 250 #Maximum number of geometry optimization
#The following thresholds of geometry convergence are the default ones
MAX_DR 3E-3 #Maximum geometry change
RMS_DR 1.5E-3 #RMS geometry change
MAX_FORCE 4.5E-4 #Maximum force
RMS_FORCE 3E-4 #RMS force
&END GEO_OPT
&PRINT
&RESTART
BACKUP_COPIES 0 #Maximum number of backing up restart file
&END RESTART
&END PRINT
&END MOTION
-------------- next part --------------
JOBID| JOBFS 32179316.gadi-pbs
DBCSR| CPU Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 96
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2021-12-03 10:24:10.618
***** ** *** *** ** PROGRAM STARTED ON gadi-hmem-clx-0010.gadi.nci.or
** **** ****** PROGRAM STARTED BY hm1876
***** ** ** ** ** PROGRAM PROCESS ID 2591031
**** ** ******* ** PROGRAM STARTED IN /scratch/ad73/hm1876/Si/cp2k-8.1/c_ce
ll/PBE/DZVP-GTH-PBE/supercell/1P/5x5x
5/hyperfine-pcH2-nodiffuse-1-P-only/c
harge-density-different/si
CP2K| version string: CP2K version 8.2
CP2K| source code revision number: git:310b7ab
CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack xsmm
CP2K| max_contr=4 plumed2 spglib mkl check_diag libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Thu Jul 15 10:54:38 AEST 2021
CP2K| Program compiled on gadi-cpu-clx-2916.gadi.nci.org.au
CP2K| Program compiled for Linux-x86-64-intel-nci
CP2K| Data directory path /home/561/hm1876/cp2k/data
CP2K| Input file name cp2k.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_SET
GLOBAL| Potential file name POTENTIAL_UZH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name cp2k
GLOBAL| Run type ENERGY
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14
GLOBAL| Matrix multiplication library SCALAP
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 96
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8268 CPU @ 2.90GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 1560073648 1559923108 1560073648 1559998378
MEMORY| MemFree 1518549380 1518549380 1529792364 1524170851
MEMORY| Buffers 4 4 4 4
MEMORY| Cached 17278856 7509556 17278856 12394206
MEMORY| Slab 6935112 6237848 6935112 6586480
MEMORY| SReclaimable 1089804 1089804 1576088 1332946
MEMORY| MemLikelyFree 1536918044 1536918044 1538878012 1537898007
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 20560.363933
CELL_TOP| Vector a [angstrom 27.395 0.000 0.000 |a| = 27.395355
CELL_TOP| Vector b [angstrom 0.000 27.395 0.000 |b| = 27.395355
CELL_TOP| Vector c [angstrom 0.000 0.000 27.395 |c| = 27.395355
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 20560.363933
CELL| Vector a [angstrom]: 27.395 0.000 0.000 |a| = 27.395355
CELL| Vector b [angstrom]: 0.000 27.395 0.000 |b| = 27.395355
CELL| Vector c [angstrom]: 0.000 0.000 27.395 |c| = 27.395355
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 20560.363933
CELL_REF| Vector a [angstrom 27.395 0.000 0.000 |a| = 27.395355
CELL_REF| Vector b [angstrom 0.000 27.395 0.000 |b| = 27.395355
CELL_REF| Vector c [angstrom 0.000 0.000 27.395 |c| = 27.395355
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
*******************************************************************************
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** **
** ##### ## ## **
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** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2021) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 3
DFT| Number of spin states 2
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 300.0
QS| Multi grid cutoff [a.u.]: 1) grid level 300.0
QS| 2) grid level 100.0
QS| 3) grid level 33.3
QS| 4) grid level 11.1
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 35.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-07
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-16
QS| eps_rho_gspace: 1.0E-14
QS| eps_rho_rspace: 1.0E-14
QS| eps_gvg_rspace: 1.0E-07
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-09
ATOMIC KIND INFORMATION
1. Atomic kind: Si Number of atoms: 999
Orbital Basis Set DZVP-GTH-PBE
Number of orbital shell sets: 2
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 3s 1.181529 0.259643
0.445462 -0.095379
0.167459 -0.148372
0.056429 -0.015092
1 2 4s 1.181529 0.000000
0.445462 0.000000
0.167459 0.000000
0.056429 0.082516
1 3 4px 1.181529 0.080513
0.445462 -0.136607
0.167459 -0.082962
0.056429 -0.013959
1 3 4py 1.181529 0.080513
0.445462 -0.136607
0.167459 -0.082962
0.056429 -0.013959
1 3 4pz 1.181529 0.080513
0.445462 -0.136607
0.167459 -0.082962
0.056429 -0.013959
1 4 5px 1.181529 0.000000
0.445462 0.000000
0.167459 0.000000
0.056429 0.039203
1 4 5py 1.181529 0.000000
0.445462 0.000000
0.167459 0.000000
0.056429 0.039203
1 4 5pz 1.181529 0.000000
0.445462 0.000000
0.167459 0.000000
0.056429 0.039203
2 1 3dx2 0.450000 0.406941
2 1 3dxy 0.450000 0.704842
2 1 3dxz 0.450000 0.704842
2 1 3dy2 0.450000 0.406941
2 1 3dyz 0.450000 0.704842
2 1 3dz2 0.450000 0.406941
Atomic covalent radius [Angstrom]: 1.110
Atomic van der Waals radius [Angstrom]: 2.100
GTH Potential information for GTH-PBE-q4
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 2.582849
Electronic configuration (s p d ...): 2 2 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.439983 -6.269270
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.435635 8.951852 -2.706271
-2.706271 3.493787
1 0.497958 2.431277
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 1
- Atoms: 999
- Shell sets: 1998
- Shells: 4995
- Primitive Cartesian functions: 4995
- Cartesian basis functions: 13986
- Spherical basis functions: 12987
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 0
- Non-local part of the GTH pseudopotential: 2
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Si 14 2.056315 2.056413 4.805438 4.0000 28.0855
2 1 Si 14 4.805374 2.056550 2.056533 4.0000 28.0855
3 1 Si 14 2.056359 4.805422 2.056392 4.0000 28.0855
4 1 Si 14 0.704050 3.419846 3.419816 4.0000 28.0855
5 1 Si 14 3.419766 0.704144 3.419904 4.0000 28.0855
6 1 Si 14 3.419885 3.419963 0.704137 4.0000 28.0855
7 1 Si 14 4.795413 4.795381 4.795406 4.0000 28.0855
8 1 Si 14 0.684806 0.684809 6.170997 4.0000 28.0855
9 1 Si 14 2.054665 2.054562 10.274346 4.0000 28.0855
10 1 Si 14 4.794925 2.053797 7.535594 4.0000 28.0855
11 1 Si 14 2.053867 4.794949 7.535580 4.0000 28.0855
12 1 Si 14 0.685911 3.424618 8.905480 4.0000 28.0855
13 1 Si 14 3.424680 0.685823 8.905480 4.0000 28.0855
14 1 Si 14 3.428357 3.428320 6.169202 4.0000 28.0855
15 1 Si 14 4.793842 4.793906 10.272798 4.0000 28.0855
16 1 Si 14 0.684894 0.684857 11.644118 4.0000 28.0855
17 1 Si 14 2.054357 2.054261 15.751592 4.0000 28.0855
18 1 Si 14 4.794460 2.054425 13.013198 4.0000 28.0855
19 1 Si 14 2.054542 4.794320 13.013053 4.0000 28.0855
20 1 Si 14 0.684930 3.424235 14.382640 4.0000 28.0855
21 1 Si 14 3.424277 0.684768 14.382610 4.0000 28.0855
22 1 Si 14 3.424654 3.424492 11.643698 4.0000 28.0855
23 1 Si 14 4.794149 4.794102 15.752053 4.0000 28.0855
24 1 Si 14 0.684775 0.684786 17.121107 4.0000 28.0855
25 1 Si 14 2.055361 2.055354 21.227095 4.0000 28.0855
26 1 Si 14 4.794419 2.054835 18.491410 4.0000 28.0855
27 1 Si 14 2.055013 4.794380 18.491338 4.0000 28.0855
28 1 Si 14 0.683933 3.424657 19.859735 4.0000 28.0855
29 1 Si 14 3.424501 0.683774 19.859701 4.0000 28.0855
30 1 Si 14 3.424293 3.424135 17.121790 4.0000 28.0855
31 1 Si 14 4.794746 4.794845 21.230917 4.0000 28.0855
32 1 Si 14 0.684861 0.684841 22.594137 4.0000 28.0855
33 1 Si 14 2.053583 2.053640 26.711606 4.0000 28.0855
34 1 Si 14 4.785212 2.060058 23.979856 4.0000 28.0855
35 1 Si 14 2.060155 4.785133 23.979996 4.0000 28.0855
36 1 Si 14 0.665643 3.419849 25.345332 4.0000 28.0855
37 1 Si 14 3.419799 0.665733 25.345251 4.0000 28.0855
38 1 Si 14 3.423341 3.423276 22.600195 4.0000 28.0855
39 1 Si 14 4.785202 4.785269 26.704979 4.0000 28.0855
40 1 Si 14 0.684679 6.170965 0.684921 4.0000 28.0855
41 1 Si 14 2.053967 7.535734 4.794819 4.0000 28.0855
42 1 Si 14 4.794868 7.535674 2.053743 4.0000 28.0855
43 1 Si 14 2.054742 10.274416 2.054563 4.0000 28.0855
44 1 Si 14 0.685898 8.905555 3.424570 4.0000 28.0855
45 1 Si 14 3.428402 6.169199 3.428289 4.0000 28.0855
46 1 Si 14 3.424568 8.905459 0.685749 4.0000 28.0855
47 1 Si 14 4.793945 10.272992 4.793920 4.0000 28.0855
48 1 Si 14 0.686938 6.157143 6.156976 4.0000 28.0855
49 1 Si 14 2.054428 7.533486 10.273078 4.0000 28.0855
50 1 Si 14 4.794275 7.534080 7.533926 4.0000 28.0855
51 1 Si 14 2.054307 10.273230 7.533394 4.0000 28.0855
52 1 Si 14 0.685278 8.900352 8.900268 4.0000 28.0855
53 1 Si 14 3.424323 6.164926 8.903639 4.0000 28.0855
54 1 Si 14 3.424336 8.903839 6.164833 4.0000 28.0855
55 1 Si 14 4.793966 10.273376 10.273273 4.0000 28.0855
56 1 Si 14 0.685341 6.163880 11.643314 4.0000 28.0855
57 1 Si 14 2.054625 7.533131 15.752174 4.0000 28.0855
58 1 Si 14 4.794086 7.533294 13.012635 4.0000 28.0855
59 1 Si 14 2.054870 10.273258 13.012576 4.0000 28.0855
60 1 Si 14 0.684979 8.903120 14.382579 4.0000 28.0855
61 1 Si 14 3.424217 6.163657 14.382264 4.0000 28.0855
62 1 Si 14 3.424236 8.903491 11.643081 4.0000 28.0855
63 1 Si 14 4.794055 10.273322 15.752667 4.0000 28.0855
64 1 Si 14 0.684588 6.163803 17.121799 4.0000 28.0855
65 1 Si 14 2.054429 7.528852 21.236152 4.0000 28.0855
66 1 Si 14 4.794129 7.533613 18.492088 4.0000 28.0855
67 1 Si 14 2.054724 10.271442 18.493352 4.0000 28.0855
68 1 Si 14 0.684448 8.900185 19.864744 4.0000 28.0855
69 1 Si 14 3.423736 6.163252 19.861640 4.0000 28.0855
70 1 Si 14 3.424190 8.903373 17.122303 4.0000 28.0855
71 1 Si 14 4.794060 10.273048 21.231329 4.0000 28.0855
72 1 Si 14 0.682970 6.157032 22.608019 4.0000 28.0855
73 1 Si 14 2.055166 7.538031 26.709788 4.0000 28.0855
74 1 Si 14 4.794663 7.534254 23.970356 4.0000 28.0855
75 1 Si 14 2.054956 10.273711 23.970590 4.0000 28.0855
76 1 Si 14 0.683829 8.905482 25.340472 4.0000 28.0855
77 1 Si 14 3.423173 6.164973 25.341893 4.0000 28.0855
78 1 Si 14 3.423714 8.903436 22.601748 4.0000 28.0855
79 1 Si 14 4.794344 10.273924 26.710082 4.0000 28.0855
80 1 Si 14 0.684959 11.644066 0.684791 4.0000 28.0855
81 1 Si 14 2.054514 13.013176 4.794424 4.0000 28.0855
82 1 Si 14 4.794590 13.013135 2.054528 4.0000 28.0855
83 1 Si 14 2.054348 15.751465 2.054349 4.0000 28.0855
84 1 Si 14 0.684835 14.382524 3.424263 4.0000 28.0855
85 1 Si 14 3.424684 11.643782 3.424594 4.0000 28.0855
86 1 Si 14 3.424320 14.382487 0.684891 4.0000 28.0855
87 1 Si 14 4.794188 15.752144 4.794298 4.0000 28.0855
88 1 Si 14 0.685208 11.643481 6.163888 4.0000 28.0855
89 1 Si 14 2.054681 13.012547 10.273265 4.0000 28.0855
90 1 Si 14 4.794125 13.012719 7.533379 4.0000 28.0855
91 1 Si 14 2.054574 15.752260 7.533293 4.0000 28.0855
92 1 Si 14 0.684814 14.382623 8.903176 4.0000 28.0855
93 1 Si 14 3.424127 11.643167 8.903468 4.0000 28.0855
94 1 Si 14 3.424177 14.382400 6.163826 4.0000 28.0855
95 1 Si 14 4.794086 15.752552 10.273366 4.0000 28.0855
96 1 Si 14 0.685024 11.641996 11.642115 4.0000 28.0855
97 1 Si 14 2.054765 13.012091 15.753022 4.0000 28.0855
98 1 Si 14 4.794048 13.012742 13.012580 4.0000 28.0855
99 1 Si 14 2.054563 15.753182 13.012039 4.0000 28.0855
100 1 Si 14 0.684841 14.382518 14.382522 4.0000 28.0855
101 1 Si 14 3.424342 11.643014 14.382488 4.0000 28.0855
102 1 Si 14 3.424094 14.382569 11.642983 4.0000 28.0855
103 1 Si 14 4.794007 15.752648 15.752516 4.0000 28.0855
104 1 Si 14 0.684747 11.642040 17.122865 4.0000 28.0855
105 1 Si 14 2.054568 13.012849 21.231725 4.0000 28.0855
106 1 Si 14 4.793961 13.012601 18.491815 4.0000 28.0855
107 1 Si 14 2.054632 15.752514 18.491813 4.0000 28.0855
108 1 Si 14 0.684843 14.382420 19.861857 4.0000 28.0855
109 1 Si 14 3.424099 11.642688 19.861418 4.0000 28.0855
110 1 Si 14 3.424215 14.382709 17.122132 4.0000 28.0855
111 1 Si 14 4.794134 15.752613 21.231664 4.0000 28.0855
112 1 Si 14 0.684535 11.643243 22.601149 4.0000 28.0855
113 1 Si 14 2.054354 13.013684 26.710600 4.0000 28.0855
114 1 Si 14 4.794186 13.013093 23.970716 4.0000 28.0855
115 1 Si 14 2.054582 15.751961 23.970468 4.0000 28.0855
116 1 Si 14 0.684860 14.382598 25.340616 4.0000 28.0855
117 1 Si 14 3.424213 11.643496 25.340668 4.0000 28.0855
118 1 Si 14 3.424232 14.382780 22.601095 4.0000 28.0855
119 1 Si 14 4.794534 15.751873 26.710649 4.0000 28.0855
120 1 Si 14 0.684792 17.120928 0.684793 4.0000 28.0855
121 1 Si 14 2.055067 18.491399 4.794517 4.0000 28.0855
122 1 Si 14 4.794505 18.491264 2.055126 4.0000 28.0855
123 1 Si 14 2.055458 21.227129 2.055365 4.0000 28.0855
124 1 Si 14 0.684000 19.859688 3.424665 4.0000 28.0855
125 1 Si 14 3.424245 17.121687 3.424321 4.0000 28.0855
126 1 Si 14 3.424606 19.859469 0.684019 4.0000 28.0855
127 1 Si 14 4.794878 21.231036 4.794843 4.0000 28.0855
128 1 Si 14 0.684581 17.121831 6.163889 4.0000 28.0855
129 1 Si 14 2.054949 18.493475 10.271594 4.0000 28.0855
130 1 Si 14 4.794035 18.492280 7.533754 4.0000 28.0855
131 1 Si 14 2.054423 21.236306 7.528912 4.0000 28.0855
132 1 Si 14 0.684651 19.864756 8.900302 4.0000 28.0855
133 1 Si 14 3.424294 17.122348 8.903517 4.0000 28.0855
134 1 Si 14 3.423756 19.861841 6.163313 4.0000 28.0855
135 1 Si 14 4.794138 21.231557 10.272910 4.0000 28.0855
136 1 Si 14 0.684678 17.123090 11.642011 4.0000 28.0855
137 1 Si 14 2.054712 18.491849 15.752550 4.0000 28.0855
138 1 Si 14 4.793983 18.491916 13.012434 4.0000 28.0855
139 1 Si 14 2.054591 21.231873 13.012836 4.0000 28.0855
140 1 Si 14 0.684917 19.861867 14.382441 4.0000 28.0855
141 1 Si 14 3.424187 17.122239 14.382569 4.0000 28.0855
142 1 Si 14 3.424234 19.861715 11.642640 4.0000 28.0855
143 1 Si 14 4.794155 21.231791 15.752433 4.0000 28.0855
144 1 Si 14 0.684932 17.122939 17.122912 4.0000 28.0855
145 1 Si 14 2.054502 18.492020 21.231601 4.0000 28.0855
146 1 Si 14 4.793824 18.491849 18.491736 4.0000 28.0855
147 1 Si 14 2.054423 21.231693 18.491937 4.0000 28.0855
148 1 Si 14 0.685288 19.864689 19.864664 4.0000 28.0855
149 1 Si 14 3.424060 17.121964 19.861495 4.0000 28.0855
150 1 Si 14 3.424153 19.861726 17.121895 4.0000 28.0855
151 1 Si 14 4.794464 21.230977 21.231115 4.0000 28.0855
152 1 Si 14 0.685371 17.121708 22.600996 4.0000 28.0855
153 1 Si 14 2.054655 18.490587 26.710464 4.0000 28.0855
154 1 Si 14 4.794151 18.492040 23.971345 4.0000 28.0855
155 1 Si 14 2.054104 21.229237 23.970170 4.0000 28.0855
156 1 Si 14 0.685955 19.859471 25.340408 4.0000 28.0855
157 1 Si 14 3.424684 17.121236 25.340519 4.0000 28.0855
158 1 Si 14 3.424671 19.861156 22.600291 4.0000 28.0855
159 1 Si 14 4.794789 21.229367 26.711399 4.0000 28.0855
160 1 Si 14 0.684902 22.594103 0.684813 4.0000 28.0855
161 1 Si 14 2.060154 23.979952 4.785208 4.0000 28.0855
162 1 Si 14 4.785197 23.980095 2.060101 4.0000 28.0855
163 1 Si 14 2.053458 26.711673 2.053492 4.0000 28.0855
164 1 Si 14 0.665707 25.345214 3.419779 4.0000 28.0855
165 1 Si 14 3.423377 22.600263 3.423271 4.0000 28.0855
166 1 Si 14 3.419803 25.345389 0.665626 4.0000 28.0855
167 1 Si 14 4.785228 26.705071 4.785165 4.0000 28.0855
168 1 Si 14 0.682852 22.608049 6.157083 4.0000 28.0855
169 1 Si 14 2.055055 23.970697 10.273724 4.0000 28.0855
170 1 Si 14 4.794906 23.970372 7.534185 4.0000 28.0855
171 1 Si 14 2.055424 26.709740 7.538029 4.0000 28.0855
172 1 Si 14 0.683946 25.340466 8.905407 4.0000 28.0855
173 1 Si 14 3.423801 22.601938 8.903323 4.0000 28.0855
174 1 Si 14 3.423382 25.341851 6.164909 4.0000 28.0855
175 1 Si 14 4.794534 26.710120 10.273816 4.0000 28.0855
176 1 Si 14 0.684578 22.601252 11.643228 4.0000 28.0855
177 1 Si 14 2.054527 23.970516 15.751983 4.0000 28.0855
178 1 Si 14 4.794256 23.970890 13.013001 4.0000 28.0855
179 1 Si 14 2.054346 26.710646 13.013634 4.0000 28.0855
180 1 Si 14 0.684832 25.340662 14.382536 4.0000 28.0855
181 1 Si 14 3.424252 22.601298 14.382710 4.0000 28.0855
182 1 Si 14 3.424307 25.340824 11.643391 4.0000 28.0855
183 1 Si 14 4.794483 26.710461 15.751974 4.0000 28.0855
184 1 Si 14 0.685247 22.601123 17.121760 4.0000 28.0855
185 1 Si 14 2.053901 23.970187 21.229462 4.0000 28.0855
186 1 Si 14 4.793875 23.971056 18.492222 4.0000 28.0855
187 1 Si 14 2.054564 26.710383 18.490774 4.0000 28.0855
188 1 Si 14 0.685760 25.340372 19.859636 4.0000 28.0855
189 1 Si 14 3.424406 22.600110 19.861478 4.0000 28.0855
190 1 Si 14 3.424577 25.340413 17.121393 4.0000 28.0855
191 1 Si 14 4.794865 26.711154 21.229501 4.0000 28.0855
192 1 Si 14 0.687077 22.607876 22.608058 4.0000 28.0855
193 1 Si 14 2.056401 23.959776 26.708665 4.0000 28.0855
194 1 Si 14 4.795336 23.969594 23.969744 4.0000 28.0855
195 1 Si 14 2.056357 26.708694 23.959785 4.0000 28.0855
196 1 Si 14 0.704002 25.345315 25.345311 4.0000 28.0855
197 1 Si 14 3.428338 22.595843 25.336817 4.0000 28.0855
198 1 Si 14 3.428326 25.336691 22.595994 4.0000 28.0855
199 1 Si 14 4.805360 26.708687 26.708572 4.0000 28.0855
200 1 Si 14 6.170827 0.684969 0.684841 4.0000 28.0855
201 1 Si 14 7.535800 2.053758 4.794957 4.0000 28.0855
202 1 Si 14 10.274299 2.054761 2.054559 4.0000 28.0855
203 1 Si 14 7.535708 4.795013 2.053897 4.0000 28.0855
204 1 Si 14 6.169363 3.428365 3.428451 4.0000 28.0855
205 1 Si 14 8.905576 0.685815 3.424550 4.0000 28.0855
206 1 Si 14 8.905385 3.424732 0.685763 4.0000 28.0855
207 1 Si 14 10.272852 4.794004 4.793947 4.0000 28.0855
208 1 Si 14 6.157198 0.686795 6.157137 4.0000 28.0855
209 1 Si 14 7.533337 2.054418 10.273038 4.0000 28.0855
210 1 Si 14 10.273067 2.054270 7.533379 4.0000 28.0855
211 1 Si 14 7.533989 4.794360 7.533980 4.0000 28.0855
212 1 Si 14 6.164806 3.424390 8.903603 4.0000 28.0855
213 1 Si 14 8.900323 0.685223 8.900388 4.0000 28.0855
214 1 Si 14 8.903729 3.424357 6.164896 4.0000 28.0855
215 1 Si 14 10.273260 4.793975 10.273269 4.0000 28.0855
216 1 Si 14 6.163901 0.685240 11.643300 4.0000 28.0855
217 1 Si 14 7.533238 2.054508 15.752264 4.0000 28.0855
218 1 Si 14 10.273094 2.054667 13.012514 4.0000 28.0855
219 1 Si 14 7.533227 4.794057 13.012490 4.0000 28.0855
220 1 Si 14 6.163809 3.424139 14.382342 4.0000 28.0855
221 1 Si 14 8.903044 0.684770 14.382551 4.0000 28.0855
222 1 Si 14 8.903407 3.424150 11.643000 4.0000 28.0855
223 1 Si 14 10.273280 4.794008 15.752678 4.0000 28.0855
224 1 Si 14 6.163811 0.684439 17.121836 4.0000 28.0855
225 1 Si 14 7.528910 2.054446 21.236149 4.0000 28.0855
226 1 Si 14 10.271497 2.054794 18.493529 4.0000 28.0855
227 1 Si 14 7.533482 4.794042 18.492150 4.0000 28.0855
228 1 Si 14 6.163184 3.423672 19.861740 4.0000 28.0855
229 1 Si 14 8.900252 0.684469 19.864814 4.0000 28.0855
230 1 Si 14 8.903410 3.424217 17.122430 4.0000 28.0855
231 1 Si 14 10.272983 4.794106 21.231410 4.0000 28.0855
232 1 Si 14 6.157087 0.682838 22.607896 4.0000 28.0855
233 1 Si 14 7.537912 2.055483 26.709715 4.0000 28.0855
234 1 Si 14 10.273657 2.055008 23.970606 4.0000 28.0855
235 1 Si 14 7.534008 4.794928 23.970137 4.0000 28.0855
236 1 Si 14 6.164861 3.423389 25.341734 4.0000 28.0855
237 1 Si 14 8.905316 0.683958 25.340399 4.0000 28.0855
238 1 Si 14 8.903332 3.423803 22.601786 4.0000 28.0855
239 1 Si 14 10.273664 4.794618 26.709973 4.0000 28.0855
240 1 Si 14 6.157153 6.157154 0.686818 4.0000 28.0855
241 1 Si 14 7.533906 7.534112 4.794194 4.0000 28.0855
242 1 Si 14 10.273234 7.533356 2.054275 4.0000 28.0855
243 1 Si 14 7.533432 10.273069 2.054313 4.0000 28.0855
244 1 Si 14 6.164759 8.903783 3.424245 4.0000 28.0855
245 1 Si 14 8.903766 6.164998 3.424361 4.0000 28.0855
246 1 Si 14 8.900379 8.900270 0.685237 4.0000 28.0855
247 1 Si 14 10.273222 10.273254 4.793886 4.0000 28.0855
248 1 Si 14 6.165585 6.165687 6.165557 4.0000 28.0855
249 1 Si 14 7.533443 7.533592 10.273056 4.0000 28.0855
250 1 Si 14 10.273041 7.533547 7.533516 4.0000 28.0855
251 1 Si 14 7.533519 10.273128 7.533523 4.0000 28.0855
252 1 Si 14 6.164307 8.903408 8.903310 4.0000 28.0855
253 1 Si 14 8.903328 6.164360 8.903351 4.0000 28.0855
254 1 Si 14 8.903274 8.903368 6.164275 4.0000 28.0855
255 1 Si 14 10.273120 10.272996 10.273148 4.0000 28.0855
256 1 Si 14 6.163816 6.163909 11.643142 4.0000 28.0855
257 1 Si 14 7.533457 7.533351 15.752347 4.0000 28.0855
258 1 Si 14 10.272921 7.533769 13.012777 4.0000 28.0855
259 1 Si 14 7.533613 10.273160 13.012943 4.0000 28.0855
260 1 Si 14 6.163746 8.903170 14.382398 4.0000 28.0855
261 1 Si 14 8.903161 6.163694 14.382245 4.0000 28.0855
262 1 Si 14 8.903122 8.903394 11.643331 4.0000 28.0855
263 1 Si 14 10.273003 10.273254 15.752508 4.0000 28.0855
264 1 Si 14 6.163207 6.163203 17.122428 4.0000 28.0855
265 1 Si 14 7.533873 7.533946 21.231052 4.0000 28.0855
266 1 Si 14 10.273134 7.533881 18.491938 4.0000 28.0855
267 1 Si 14 7.533862 10.273358 18.491931 4.0000 28.0855
268 1 Si 14 6.163540 8.903715 19.861370 4.0000 28.0855
269 1 Si 14 8.903550 6.163489 19.861417 4.0000 28.0855
270 1 Si 14 8.903424 8.903557 17.122300 4.0000 28.0855
271 1 Si 14 10.273252 10.273320 21.231351 4.0000 28.0855
272 1 Si 14 6.163562 6.163908 22.601305 4.0000 28.0855
273 1 Si 14 7.528862 7.529012 26.710623 4.0000 28.0855
274 1 Si 14 10.272967 7.533664 23.970846 4.0000 28.0855
275 1 Si 14 7.533551 10.272901 23.970869 4.0000 28.0855
276 1 Si 14 6.163149 8.903505 25.341378 4.0000 28.0855
277 1 Si 14 8.903255 6.163393 25.341197 4.0000 28.0855
278 1 Si 14 8.903605 8.903638 22.601418 4.0000 28.0855
279 1 Si 14 10.271619 10.271466 26.710192 4.0000 28.0855
280 1 Si 14 6.163900 11.643283 0.685174 4.0000 28.0855
281 1 Si 14 7.533301 13.012693 4.794146 4.0000 28.0855
282 1 Si 14 10.273220 13.012352 2.054606 4.0000 28.0855
283 1 Si 14 7.533359 15.752106 2.054511 4.0000 28.0855
284 1 Si 14 6.163839 14.382436 3.424258 4.0000 28.0855
285 1 Si 14 8.903383 11.643089 3.424151 4.0000 28.0855
286 1 Si 14 8.903134 14.382357 0.684738 4.0000 28.0855
287 1 Si 14 10.273243 15.752619 4.793844 4.0000 28.0855
288 1 Si 14 6.163896 11.643334 6.163968 4.0000 28.0855
289 1 Si 14 7.533837 13.012590 10.273141 4.0000 28.0855
290 1 Si 14 10.273032 13.012688 7.533634 4.0000 28.0855
291 1 Si 14 7.533441 15.752330 7.533489 4.0000 28.0855
292 1 Si 14 6.163895 14.382212 8.903346 4.0000 28.0855
293 1 Si 14 8.903373 11.643161 8.903294 4.0000 28.0855
294 1 Si 14 8.903242 14.382348 6.163765 4.0000 28.0855
295 1 Si 14 10.273133 15.752375 10.272937 4.0000 28.0855
296 1 Si 14 6.163760 11.643200 11.643255 4.0000 28.0855
297 1 Si 14 7.533872 13.012937 15.752480 4.0000 28.0855
298 1 Si 14 10.273058 13.012904 13.012758 4.0000 28.0855
299 1 Si 14 7.533879 15.752425 13.012791 4.0000 28.0855
300 1 Si 14 6.164020 14.382669 14.382631 4.0000 28.0855
301 1 Si 14 8.903427 11.643210 14.382484 4.0000 28.0855
302 1 Si 14 8.903438 14.382501 11.642967 4.0000 28.0855
303 1 Si 14 10.273070 15.752452 15.752421 4.0000 28.0855
304 1 Si 14 6.163632 11.642950 17.122323 4.0000 28.0855
305 1 Si 14 7.533499 13.012921 21.231636 4.0000 28.0855
306 1 Si 14 10.273120 13.013110 18.492247 4.0000 28.0855
307 1 Si 14 7.533651 15.752629 18.492083 4.0000 28.0855
308 1 Si 14 6.163801 14.382959 19.861844 4.0000 28.0855
309 1 Si 14 8.903595 11.643038 19.861667 4.0000 28.0855
310 1 Si 14 8.903407 14.382946 17.122232 4.0000 28.0855
311 1 Si 14 10.273201 15.752504 21.231546 4.0000 28.0855
312 1 Si 14 6.163303 11.642658 22.601679 4.0000 28.0855
313 1 Si 14 7.533311 13.012707 26.710310 4.0000 28.0855
314 1 Si 14 10.273402 13.012455 23.971047 4.0000 28.0855
315 1 Si 14 7.533356 15.752450 23.970942 4.0000 28.0855
316 1 Si 14 6.163804 14.382699 25.340801 4.0000 28.0855
317 1 Si 14 8.903549 11.642557 25.340730 4.0000 28.0855
318 1 Si 14 8.903378 14.382827 22.601329 4.0000 28.0855
319 1 Si 14 10.273145 15.752568 26.710338 4.0000 28.0855
320 1 Si 14 6.163866 17.121740 0.684626 4.0000 28.0855
321 1 Si 14 7.533555 18.492140 4.794214 4.0000 28.0855
322 1 Si 14 10.271442 18.493619 2.054855 4.0000 28.0855
323 1 Si 14 7.528708 21.236250 2.054388 4.0000 28.0855
324 1 Si 14 6.163231 19.861756 3.423836 4.0000 28.0855
325 1 Si 14 8.903355 17.122443 3.424177 4.0000 28.0855
326 1 Si 14 8.900201 19.864862 0.684537 4.0000 28.0855
327 1 Si 14 10.272827 21.231539 4.793945 4.0000 28.0855
328 1 Si 14 6.163205 17.122548 6.163444 4.0000 28.0855
329 1 Si 14 7.533927 18.491921 10.273245 4.0000 28.0855
330 1 Si 14 10.273296 18.491894 7.533660 4.0000 28.0855
331 1 Si 14 7.533967 21.231119 7.533942 4.0000 28.0855
332 1 Si 14 6.163597 19.861500 8.903728 4.0000 28.0855
333 1 Si 14 8.903571 17.122312 8.903412 4.0000 28.0855
334 1 Si 14 8.903674 19.861497 6.163468 4.0000 28.0855
335 1 Si 14 10.273344 21.231199 10.273207 4.0000 28.0855
336 1 Si 14 6.163653 17.122333 11.642837 4.0000 28.0855
337 1 Si 14 7.533711 18.492126 15.752319 4.0000 28.0855
338 1 Si 14 10.273144 18.492131 13.012817 4.0000 28.0855
339 1 Si 14 7.533534 21.231775 13.012813 4.0000 28.0855
340 1 Si 14 6.163798 19.861928 14.382767 4.0000 28.0855
341 1 Si 14 8.903514 17.122140 14.382720 4.0000 28.0855
342 1 Si 14 8.903576 19.861687 11.642926 4.0000 28.0855
343 1 Si 14 10.273178 21.231458 15.752506 4.0000 28.0855
344 1 Si 14 6.163712 17.122132 17.121923 4.0000 28.0855
345 1 Si 14 7.533635 18.492037 21.231487 4.0000 28.0855
346 1 Si 14 10.273230 18.492070 18.491989 4.0000 28.0855
347 1 Si 14 7.533472 21.231437 18.491978 4.0000 28.0855
348 1 Si 14 6.164327 19.861626 19.861661 4.0000 28.0855
349 1 Si 14 8.903439 17.121936 19.861832 4.0000 28.0855
350 1 Si 14 8.903338 19.861777 17.121841 4.0000 28.0855
351 1 Si 14 10.273008 21.231670 21.231560 4.0000 28.0855
352 1 Si 14 6.164057 17.121839 22.601108 4.0000 28.0855
353 1 Si 14 7.533326 18.492013 26.710895 4.0000 28.0855
354 1 Si 14 10.273061 18.491925 23.971247 4.0000 28.0855
355 1 Si 14 7.534024 21.231137 23.970870 4.0000 28.0855
356 1 Si 14 6.164887 19.861457 25.340916 4.0000 28.0855
357 1 Si 14 8.903317 17.122011 25.340993 4.0000 28.0855
358 1 Si 14 8.903308 19.861868 22.600737 4.0000 28.0855
359 1 Si 14 10.273019 21.231704 26.710700 4.0000 28.0855
360 1 Si 14 6.156908 22.608039 0.682891 4.0000 28.0855
361 1 Si 14 7.534120 23.970393 4.794858 4.0000 28.0855
362 1 Si 14 10.273548 23.970525 2.054827 4.0000 28.0855
363 1 Si 14 7.538052 26.709844 2.055267 4.0000 28.0855
364 1 Si 14 6.165018 25.341943 3.423264 4.0000 28.0855
365 1 Si 14 8.903147 22.601892 3.423651 4.0000 28.0855
366 1 Si 14 8.905275 25.340409 0.683769 4.0000 28.0855
367 1 Si 14 10.273815 26.709927 4.794344 4.0000 28.0855
368 1 Si 14 6.163818 22.601410 6.163825 4.0000 28.0855
369 1 Si 14 7.533691 23.970869 10.272878 4.0000 28.0855
370 1 Si 14 10.272926 23.970903 7.533600 4.0000 28.0855
371 1 Si 14 7.528985 26.710661 7.528998 4.0000 28.0855
372 1 Si 14 6.163347 25.341380 8.903472 4.0000 28.0855
373 1 Si 14 8.903708 22.601395 8.903599 4.0000 28.0855
374 1 Si 14 8.903427 25.341385 6.163296 4.0000 28.0855
375 1 Si 14 10.271604 26.710218 10.271610 4.0000 28.0855
376 1 Si 14 6.163310 22.601839 11.642603 4.0000 28.0855
377 1 Si 14 7.533335 23.970957 15.752540 4.0000 28.0855
378 1 Si 14 10.273260 23.971171 13.012554 4.0000 28.0855
379 1 Si 14 7.533257 26.710444 13.012758 4.0000 28.0855
380 1 Si 14 6.163871 25.340838 14.382716 4.0000 28.0855
381 1 Si 14 8.903335 22.601354 14.382893 4.0000 28.0855
382 1 Si 14 8.903456 25.340793 11.642624 4.0000 28.0855
383 1 Si 14 10.273162 26.710377 15.752615 4.0000 28.0855
384 1 Si 14 6.163933 22.601142 17.121878 4.0000 28.0855
385 1 Si 14 7.533913 23.970727 21.231172 4.0000 28.0855
386 1 Si 14 10.273095 23.971140 18.491981 4.0000 28.0855
387 1 Si 14 7.533319 26.710659 18.492078 4.0000 28.0855
388 1 Si 14 6.164777 25.340625 19.861428 4.0000 28.0855
389 1 Si 14 8.903136 22.600692 19.861796 4.0000 28.0855
390 1 Si 14 8.903398 25.340924 17.122083 4.0000 28.0855
391 1 Si 14 10.272995 26.710710 21.231812 4.0000 28.0855
392 1 Si 14 6.165625 22.599423 22.599544 4.0000 28.0855
393 1 Si 14 7.535470 23.970133 26.711155 4.0000 28.0855
394 1 Si 14 10.272899 23.971188 23.971228 4.0000 28.0855
395 1 Si 14 7.535599 26.711190 23.970091 4.0000 28.0855
396 1 Si 14 6.169152 25.336707 25.336625 4.0000 28.0855
397 1 Si 14 8.903671 22.600279 25.340780 4.0000 28.0855
398 1 Si 14 8.903663 25.340651 22.600316 4.0000 28.0855
399 1 Si 14 10.274137 26.710490 26.710410 4.0000 28.0855
400 1 Si 14 11.643909 0.684828 0.684867 4.0000 28.0855
401 1 Si 14 13.012974 2.054521 4.794380 4.0000 28.0855
402 1 Si 14 15.751484 2.054340 2.054465 4.0000 28.0855
403 1 Si 14 13.013199 4.794423 2.054435 4.0000 28.0855
404 1 Si 14 11.643640 3.424756 3.424556 4.0000 28.0855
405 1 Si 14 14.382490 0.684816 3.424333 4.0000 28.0855
406 1 Si 14 14.382525 3.424081 0.684816 4.0000 28.0855
407 1 Si 14 15.751949 4.794242 4.794322 4.0000 28.0855
408 1 Si 14 11.643231 0.685131 6.163766 4.0000 28.0855
409 1 Si 14 13.012391 2.054689 10.273254 4.0000 28.0855
410 1 Si 14 15.752135 2.054425 7.533279 4.0000 28.0855
411 1 Si 14 13.012495 4.794051 7.533299 4.0000 28.0855
412 1 Si 14 11.642954 3.424116 8.903433 4.0000 28.0855
413 1 Si 14 14.382407 0.684798 8.903165 4.0000 28.0855
414 1 Si 14 14.382208 3.424090 6.163793 4.0000 28.0855
415 1 Si 14 15.752536 4.793859 10.273281 4.0000 28.0855
416 1 Si 14 11.642031 0.684962 11.642147 4.0000 28.0855
417 1 Si 14 13.011989 2.054698 15.753138 4.0000 28.0855
418 1 Si 14 15.753024 2.054873 13.012180 4.0000 28.0855
419 1 Si 14 13.012413 4.794014 13.012672 4.0000 28.0855
420 1 Si 14 11.642822 3.424079 14.382533 4.0000 28.0855
421 1 Si 14 14.382547 0.684953 14.382602 4.0000 28.0855
422 1 Si 14 14.382322 3.424177 11.643026 4.0000 28.0855
423 1 Si 14 15.752592 4.794153 15.752634 4.0000 28.0855
424 1 Si 14 11.642036 0.684730 17.123077 4.0000 28.0855
425 1 Si 14 13.012888 2.054417 21.231642 4.0000 28.0855
426 1 Si 14 15.752613 2.054749 18.491763 4.0000 28.0855
427 1 Si 14 13.012534 4.794018 18.491885 4.0000 28.0855
428 1 Si 14 11.642700 3.424144 19.861573 4.0000 28.0855
429 1 Si 14 14.382628 0.684777 19.861803 4.0000 28.0855
430 1 Si 14 14.382628 3.424274 17.122133 4.0000 28.0855
431 1 Si 14 15.752600 4.794013 21.231729 4.0000 28.0855
432 1 Si 14 11.643254 0.684526 22.601177 4.0000 28.0855
433 1 Si 14 13.013480 2.054272 26.710598 4.0000 28.0855
434 1 Si 14 15.752025 2.054391 23.970508 4.0000 28.0855
435 1 Si 14 13.013041 4.794039 23.970684 4.0000 28.0855
436 1 Si 14 11.643299 3.424348 25.340744 4.0000 28.0855
437 1 Si 14 14.382509 0.684817 25.340682 4.0000 28.0855
438 1 Si 14 14.382786 3.424017 22.601119 4.0000 28.0855
439 1 Si 14 15.752026 4.794242 26.710530 4.0000 28.0855
440 1 Si 14 11.643376 6.163808 0.685099 4.0000 28.0855
441 1 Si 14 13.012575 7.533356 4.793979 4.0000 28.0855
442 1 Si 14 15.752367 7.533097 2.054396 4.0000 28.0855
443 1 Si 14 13.012624 10.273152 2.054591 4.0000 28.0855
444 1 Si 14 11.643105 8.903510 3.424034 4.0000 28.0855
445 1 Si 14 14.382364 6.163825 3.424137 4.0000 28.0855
446 1 Si 14 14.382650 8.902984 0.684779 4.0000 28.0855
447 1 Si 14 15.752621 10.273156 4.793786 4.0000 28.0855
448 1 Si 14 11.643235 6.163970 6.163907 4.0000 28.0855
449 1 Si 14 13.012796 7.533666 10.273153 4.0000 28.0855
450 1 Si 14 15.752227 7.533415 7.533375 4.0000 28.0855
451 1 Si 14 13.012648 10.273053 7.533674 4.0000 28.0855
452 1 Si 14 11.643283 8.903198 8.903333 4.0000 28.0855
453 1 Si 14 14.382261 6.163682 8.903204 4.0000 28.0855
454 1 Si 14 14.382221 8.903261 6.163689 4.0000 28.0855
455 1 Si 14 15.752223 10.273049 10.273223 4.0000 28.0855
456 1 Si 14 11.643089 6.163851 11.643227 4.0000 28.0855
457 1 Si 14 13.012739 7.533898 15.752472 4.0000 28.0855
458 1 Si 14 15.752341 7.533610 13.012794 4.0000 28.0855
459 1 Si 14 13.012663 10.272905 13.012965 4.0000 28.0855
460 1 Si 14 11.642841 8.903441 14.382619 4.0000 28.0855
461 1 Si 14 14.382474 6.163959 14.382658 4.0000 28.0855
462 1 Si 14 14.382363 8.903336 11.643239 4.0000 28.0855
463 1 Si 14 15.752412 10.272938 15.752284 4.0000 28.0855
464 1 Si 14 11.642822 6.163642 17.122378 4.0000 28.0855
465 1 Si 14 13.012867 7.533523 21.231625 4.0000 28.0855
466 1 Si 14 15.752436 7.533810 18.492073 4.0000 28.0855
467 1 Si 14 13.012745 10.273223 18.492095 4.0000 28.0855
468 1 Si 14 11.642873 8.903582 19.861620 4.0000 28.0855
469 1 Si 14 14.382927 6.163790 19.861891 4.0000 28.0855
470 1 Si 14 14.382686 8.903528 17.122113 4.0000 28.0855
471 1 Si 14 15.752411 10.273055 21.231557 4.0000 28.0855
472 1 Si 14 11.642651 6.163318 22.601693 4.0000 28.0855
473 1 Si 14 13.012924 7.533167 26.710380 4.0000 28.0855
474 1 Si 14 15.752564 7.533116 23.971069 4.0000 28.0855
475 1 Si 14 13.012643 10.273265 23.971133 4.0000 28.0855
476 1 Si 14 11.642756 8.903399 25.340805 4.0000 28.0855
477 1 Si 14 14.382769 6.163540 25.340814 4.0000 28.0855
478 1 Si 14 14.382926 8.903173 22.601455 4.0000 28.0855
479 1 Si 14 15.752724 10.273131 26.710412 4.0000 28.0855
480 1 Si 14 11.642148 11.641960 0.684869 4.0000 28.0855
481 1 Si 14 13.012491 13.012535 4.793842 4.0000 28.0855
482 1 Si 14 15.753050 13.012160 2.054694 4.0000 28.0855
483 1 Si 14 13.011900 15.753160 2.054586 4.0000 28.0855
484 1 Si 14 11.642850 14.382473 3.424011 4.0000 28.0855
485 1 Si 14 14.382498 11.642928 3.424084 4.0000 28.0855
486 1 Si 14 14.382457 14.382583 0.684873 4.0000 28.0855
487 1 Si 14 15.752484 15.752583 4.793945 4.0000 28.0855
488 1 Si 14 11.643085 11.643151 6.163686 4.0000 28.0855
489 1 Si 14 13.012815 13.012768 10.272922 4.0000 28.0855
490 1 Si 14 15.752337 13.012593 7.533604 4.0000 28.0855
491 1 Si 14 13.012724 15.752309 7.533647 4.0000 28.0855
492 1 Si 14 11.643043 14.382364 8.903295 4.0000 28.0855
493 1 Si 14 14.382422 11.642935 8.903359 4.0000 28.0855
494 1 Si 14 14.382530 14.382505 6.163781 4.0000 28.0855
495 1 Si 14 15.752331 15.752219 10.272838 4.0000 28.0855
496 1 Si 14 11.643029 11.642969 11.643008 4.0000 28.0855
497 1 Si 14 13.012939 13.012920 15.752213 4.0000 28.0855
498 1 Si 14 15.752160 13.012898 13.012899 4.0000 28.0855
499 1 Si 14 13.012940 15.752310 13.012847 4.0000 28.0855
500 1 Si 14 11.643135 14.382667 14.382575 4.0000 28.0855
501 1 Si 14 14.382552 11.643020 14.382576 4.0000 28.0855
502 1 Si 14 14.382548 14.382591 11.642987 4.0000 28.0855
503 1 Si 14 15.752157 15.752171 15.752181 4.0000 28.0855
504 1 Si 14 11.642782 11.643072 17.122412 4.0000 28.0855
505 1 Si 14 13.012963 13.012824 21.231344 4.0000 28.0855
506 1 Si 14 15.752503 13.012684 18.492128 4.0000 28.0855
507 1 Si 14 13.012962 15.752300 18.492135 4.0000 28.0855
508 1 Si 14 11.643213 14.382855 19.861901 4.0000 28.0855
509 1 Si 14 14.382837 11.643010 19.861765 4.0000 28.0855
510 1 Si 14 14.382676 14.382456 17.122099 4.0000 28.0855
511 1 Si 14 15.752471 15.752399 21.231407 4.0000 28.0855
512 1 Si 14 11.643026 11.642854 22.601493 4.0000 28.0855
513 1 Si 14 13.012086 13.012037 26.710341 4.0000 28.0855
514 1 Si 14 15.752656 13.012502 23.971163 4.0000 28.0855
515 1 Si 14 13.012560 15.752564 23.971092 4.0000 28.0855
516 1 Si 14 11.642935 14.382659 25.340908 4.0000 28.0855
517 1 Si 14 14.382752 11.642879 25.340964 4.0000 28.0855
518 1 Si 14 14.382683 14.382576 22.601275 4.0000 28.0855
519 1 Si 14 15.752967 15.753111 26.710392 4.0000 28.0855
520 1 Si 14 11.641906 17.123121 0.684707 4.0000 28.0855
521 1 Si 14 13.012526 18.491818 4.793800 4.0000 28.0855
522 1 Si 14 15.752587 18.491881 2.054588 4.0000 28.0855
523 1 Si 14 13.012795 21.231776 2.054463 4.0000 28.0855
524 1 Si 14 11.642628 19.861670 3.424152 4.0000 28.0855
525 1 Si 14 14.382634 17.122180 3.424000 4.0000 28.0855
526 1 Si 14 14.382458 19.861901 0.684787 4.0000 28.0855
527 1 Si 14 15.752381 21.231745 4.793991 4.0000 28.0855
528 1 Si 14 11.642861 17.122255 6.163387 4.0000 28.0855
529 1 Si 14 13.012851 18.491996 10.273140 4.0000 28.0855
530 1 Si 14 15.752299 18.491952 7.533691 4.0000 28.0855
531 1 Si 14 13.012754 21.231538 7.533400 4.0000 28.0855
532 1 Si 14 11.642942 19.861435 8.903492 4.0000 28.0855
533 1 Si 14 14.382632 17.121979 8.903335 4.0000 28.0855
534 1 Si 14 14.382791 19.861777 6.163674 4.0000 28.0855
535 1 Si 14 15.752283 21.231445 10.273138 4.0000 28.0855
536 1 Si 14 11.642850 17.122314 11.642816 4.0000 28.0855
537 1 Si 14 13.012908 18.492195 15.752341 4.0000 28.0855
538 1 Si 14 15.752337 18.492224 13.012775 4.0000 28.0855
539 1 Si 14 13.012728 21.231458 13.012902 4.0000 28.0855
540 1 Si 14 11.643082 19.861812 14.382786 4.0000 28.0855
541 1 Si 14 14.382582 17.122153 14.382523 4.0000 28.0855
542 1 Si 14 14.382624 19.861815 11.643136 4.0000 28.0855
543 1 Si 14 15.752235 21.231371 15.752374 4.0000 28.0855
544 1 Si 14 11.643222 17.122165 17.122146 4.0000 28.0855
545 1 Si 14 13.012612 18.492025 21.231341 4.0000 28.0855
546 1 Si 14 15.752285 18.492096 18.492134 4.0000 28.0855
547 1 Si 14 13.012696 21.231536 18.492076 4.0000 28.0855
548 1 Si 14 11.643233 19.861930 19.861816 4.0000 28.0855
549 1 Si 14 14.382430 17.122057 19.861791 4.0000 28.0855
550 1 Si 14 14.382379 19.861800 17.122178 4.0000 28.0855
551 1 Si 14 15.752346 21.231743 21.231621 4.0000 28.0855
552 1 Si 14 11.643063 17.122117 22.601495 4.0000 28.0855
553 1 Si 14 13.012349 18.491905 26.710300 4.0000 28.0855
554 1 Si 14 15.752537 18.491865 23.971068 4.0000 28.0855
555 1 Si 14 13.012562 21.231746 23.970842 4.0000 28.0855
556 1 Si 14 11.642992 19.861758 25.340870 4.0000 28.0855
557 1 Si 14 14.382399 17.122230 25.340905 4.0000 28.0855
558 1 Si 14 14.382283 19.861856 22.601146 4.0000 28.0855
559 1 Si 14 15.752126 21.231833 26.710480 4.0000 28.0855
560 1 Si 14 11.643185 22.601161 0.684458 4.0000 28.0855
561 1 Si 14 13.013001 23.970771 4.794211 4.0000 28.0855
562 1 Si 14 15.751896 23.970673 2.054464 4.0000 28.0855
563 1 Si 14 13.013522 26.710645 2.054361 4.0000 28.0855
564 1 Si 14 11.643338 25.340550 3.424165 4.0000 28.0855
565 1 Si 14 14.382661 22.601241 3.424061 4.0000 28.0855
566 1 Si 14 14.382455 25.340788 0.684747 4.0000 28.0855
567 1 Si 14 15.752006 26.710631 4.794572 4.0000 28.0855
568 1 Si 14 11.642533 22.601711 6.163258 4.0000 28.0855
569 1 Si 14 13.012453 23.971089 10.273326 4.0000 28.0855
570 1 Si 14 15.752431 23.971077 7.533412 4.0000 28.0855
571 1 Si 14 13.012728 26.710449 7.533214 4.0000 28.0855
572 1 Si 14 11.642650 25.340801 8.903462 4.0000 28.0855
573 1 Si 14 14.382700 22.601296 8.903254 4.0000 28.0855
574 1 Si 14 14.382698 25.340895 6.163790 4.0000 28.0855
575 1 Si 14 15.752515 26.710553 10.273325 4.0000 28.0855
576 1 Si 14 11.642774 22.601526 11.642909 4.0000 28.0855
577 1 Si 14 13.012551 23.971241 15.752658 4.0000 28.0855
578 1 Si 14 15.752561 23.971230 13.012544 4.0000 28.0855
579 1 Si 14 13.012096 26.710397 13.012151 4.0000 28.0855
580 1 Si 14 11.642945 25.340991 14.382702 4.0000 28.0855
581 1 Si 14 14.382542 22.601377 14.382634 4.0000 28.0855
582 1 Si 14 14.382593 25.340961 11.642951 4.0000 28.0855
583 1 Si 14 15.753114 26.710524 15.753020 4.0000 28.0855
584 1 Si 14 11.643104 22.601454 17.122097 4.0000 28.0855
585 1 Si 14 13.012544 23.971091 21.231816 4.0000 28.0855
586 1 Si 14 15.752570 23.971122 18.491749 4.0000 28.0855
587 1 Si 14 13.012439 26.710338 18.491896 4.0000 28.0855
588 1 Si 14 11.642935 25.340960 19.861749 4.0000 28.0855
589 1 Si 14 14.382250 22.601439 19.861856 4.0000 28.0855
590 1 Si 14 14.382524 25.341057 17.122140 4.0000 28.0855
591 1 Si 14 15.752338 26.710462 21.231723 4.0000 28.0855
592 1 Si 14 11.643191 22.601271 22.601160 4.0000 28.0855
593 1 Si 14 13.012948 23.970569 26.710519 4.0000 28.0855
594 1 Si 14 15.752050 23.970863 23.970886 4.0000 28.0855
595 1 Si 14 13.013044 26.710549 23.970525 4.0000 28.0855
596 1 Si 14 11.643604 25.340559 25.340474 4.0000 28.0855
597 1 Si 14 14.382193 22.601274 25.340823 4.0000 28.0855
598 1 Si 14 14.382387 25.340926 22.601245 4.0000 28.0855
599 1 Si 14 15.751462 26.710721 26.710687 4.0000 28.0855
600 1 Si 14 17.121039 0.684861 0.684919 4.0000 28.0855
601 1 Si 14 18.491295 2.055087 4.794503 4.0000 28.0855
602 1 Si 14 21.227213 2.055361 2.055506 4.0000 28.0855
603 1 Si 14 18.491458 4.794357 2.055062 4.0000 28.0855
604 1 Si 14 17.121625 3.424370 3.424385 4.0000 28.0855
605 1 Si 14 19.859590 0.683998 3.424673 4.0000 28.0855
606 1 Si 14 19.859800 3.424577 0.683993 4.0000 28.0855
607 1 Si 14 21.231064 4.794826 4.794783 4.0000 28.0855
608 1 Si 14 17.121892 0.684522 6.163959 4.0000 28.0855
609 1 Si 14 18.493619 2.054845 10.271596 4.0000 28.0855
610 1 Si 14 21.236274 2.054488 7.528859 4.0000 28.0855
611 1 Si 14 18.492140 4.794009 7.533613 4.0000 28.0855
612 1 Si 14 17.122343 3.424063 8.903447 4.0000 28.0855
613 1 Si 14 19.864990 0.684538 8.900374 4.0000 28.0855
614 1 Si 14 19.861781 3.423784 6.163235 4.0000 28.0855
615 1 Si 14 21.231615 4.794132 10.272891 4.0000 28.0855
616 1 Si 14 17.122986 0.684944 11.642167 4.0000 28.0855
617 1 Si 14 18.491989 2.054737 15.752527 4.0000 28.0855
618 1 Si 14 21.231980 2.054572 13.012867 4.0000 28.0855
619 1 Si 14 18.491929 4.793963 13.012503 4.0000 28.0855
620 1 Si 14 17.122260 3.424325 14.382713 4.0000 28.0855
621 1 Si 14 19.862051 0.684907 14.382465 4.0000 28.0855
622 1 Si 14 19.861792 3.424225 11.642654 4.0000 28.0855
623 1 Si 14 21.231899 4.793897 15.752534 4.0000 28.0855
624 1 Si 14 17.123123 0.685044 17.122967 4.0000 28.0855
625 1 Si 14 18.492065 2.054173 21.231708 4.0000 28.0855
626 1 Si 14 21.231755 2.054234 18.492116 4.0000 28.0855
627 1 Si 14 18.491951 4.793792 18.491925 4.0000 28.0855
628 1 Si 14 17.122099 3.423977 19.861668 4.0000 28.0855
629 1 Si 14 19.864807 0.685024 19.864825 4.0000 28.0855
630 1 Si 14 19.861779 3.424040 17.122105 4.0000 28.0855
631 1 Si 14 21.231136 4.794340 21.231051 4.0000 28.0855
632 1 Si 14 17.121861 0.685068 22.601191 4.0000 28.0855
633 1 Si 14 18.490907 2.054539 26.710518 4.0000 28.0855
634 1 Si 14 21.229480 2.053786 23.970037 4.0000 28.0855
635 1 Si 14 18.492262 4.793787 23.971163 4.0000 28.0855
636 1 Si 14 17.121498 3.424407 25.340450 4.0000 28.0855
637 1 Si 14 19.859670 0.685726 25.340404 4.0000 28.0855
638 1 Si 14 19.861454 3.424320 22.600127 4.0000 28.0855
639 1 Si 14 21.229578 4.794883 26.711267 4.0000 28.0855
640 1 Si 14 17.121915 6.163612 0.684450 4.0000 28.0855
641 1 Si 14 18.492256 7.533532 4.793957 4.0000 28.0855
642 1 Si 14 21.236240 7.528993 2.054271 4.0000 28.0855
643 1 Si 14 18.493512 10.271747 2.054804 4.0000 28.0855
644 1 Si 14 17.122496 8.903356 3.424004 4.0000 28.0855
645 1 Si 14 19.861922 6.163248 3.423604 4.0000 28.0855
646 1 Si 14 19.864728 8.900397 0.684451 4.0000 28.0855
647 1 Si 14 21.231375 10.272999 4.794144 4.0000 28.0855
648 1 Si 14 17.122562 6.163287 6.163225 4.0000 28.0855
649 1 Si 14 18.491822 7.533711 10.273143 4.0000 28.0855
650 1 Si 14 21.231185 7.533874 7.533924 4.0000 28.0855
651 1 Si 14 18.491781 10.273051 7.533821 4.0000 28.0855
652 1 Si 14 17.122061 8.903442 8.903567 4.0000 28.0855
653 1 Si 14 19.861471 6.163474 8.903608 4.0000 28.0855
654 1 Si 14 19.861439 8.903571 6.163550 4.0000 28.0855
655 1 Si 14 21.231251 10.273018 10.273182 4.0000 28.0855
656 1 Si 14 17.122270 6.163451 11.642786 4.0000 28.0855
657 1 Si 14 18.492121 7.533598 15.752526 4.0000 28.0855
658 1 Si 14 21.231600 7.533322 13.012806 4.0000 28.0855
659 1 Si 14 18.491993 10.272880 13.012836 4.0000 28.0855
660 1 Si 14 17.122064 8.903181 14.382769 4.0000 28.0855
661 1 Si 14 19.861923 6.163623 14.382963 4.0000 28.0855
662 1 Si 14 19.861529 8.903354 11.642850 4.0000 28.0855
663 1 Si 14 21.231495 10.273006 15.752355 4.0000 28.0855
664 1 Si 14 17.122039 6.163758 17.122162 4.0000 28.0855
665 1 Si 14 18.492105 7.533476 21.231588 4.0000 28.0855
666 1 Si 14 21.231636 7.533488 18.491990 4.0000 28.0855
667 1 Si 14 18.492118 10.273041 18.492104 4.0000 28.0855
668 1 Si 14 17.121920 8.903311 19.861931 4.0000 28.0855
669 1 Si 14 19.861832 6.164351 19.861703 4.0000 28.0855
670 1 Si 14 19.861878 8.903269 17.121903 4.0000 28.0855
671 1 Si 14 21.231552 10.273104 21.231685 4.0000 28.0855
672 1 Si 14 17.121945 6.163800 22.601183 4.0000 28.0855
673 1 Si 14 18.492093 7.533239 26.710763 4.0000 28.0855
674 1 Si 14 21.231143 7.533924 23.970838 4.0000 28.0855
675 1 Si 14 18.491878 10.273130 23.971233 4.0000 28.0855
676 1 Si 14 17.122073 8.903267 25.341015 4.0000 28.0855
677 1 Si 14 19.861477 6.164715 25.340759 4.0000 28.0855
678 1 Si 14 19.861822 8.903245 22.600842 4.0000 28.0855
679 1 Si 14 21.231666 10.273115 26.710702 4.0000 28.0855
680 1 Si 14 17.123050 11.642217 0.684687 4.0000 28.0855
681 1 Si 14 18.491831 13.012655 4.794079 4.0000 28.0855
682 1 Si 14 21.231795 13.012940 2.054548 4.0000 28.0855
683 1 Si 14 18.491884 15.752593 2.054626 4.0000 28.0855
684 1 Si 14 17.122180 14.382720 3.424166 4.0000 28.0855
685 1 Si 14 19.861597 11.642873 3.424260 4.0000 28.0855
686 1 Si 14 19.861995 14.382594 0.684789 4.0000 28.0855
687 1 Si 14 21.231808 15.752429 4.794085 4.0000 28.0855
688 1 Si 14 17.122270 11.642684 6.163436 4.0000 28.0855
689 1 Si 14 18.492053 13.012606 10.273117 4.0000 28.0855
690 1 Si 14 21.231591 13.012755 7.533595 4.0000 28.0855
691 1 Si 14 18.491886 15.752414 7.533797 4.0000 28.0855
692 1 Si 14 17.122060 14.382444 8.903326 4.0000 28.0855
693 1 Si 14 19.861554 11.642671 8.903507 4.0000 28.0855
694 1 Si 14 19.861854 14.382908 6.163931 4.0000 28.0855
695 1 Si 14 21.231378 15.752395 10.273182 4.0000 28.0855
696 1 Si 14 17.122259 11.642762 11.642956 4.0000 28.0855
697 1 Si 14 18.492246 13.012725 15.752260 4.0000 28.0855
698 1 Si 14 21.231339 13.012679 13.012700 4.0000 28.0855
699 1 Si 14 18.492070 15.752303 13.012783 4.0000 28.0855
700 1 Si 14 17.122050 14.382491 14.382573 4.0000 28.0855
701 1 Si 14 19.861793 11.642868 14.382612 4.0000 28.0855
702 1 Si 14 19.861673 14.382634 11.643063 4.0000 28.0855
703 1 Si 14 21.231416 15.752332 15.752339 4.0000 28.0855
704 1 Si 14 17.122291 11.642928 17.122070 4.0000 28.0855
705 1 Si 14 18.492008 13.012685 21.231428 4.0000 28.0855
706 1 Si 14 21.231431 13.012661 18.492020 4.0000 28.0855
707 1 Si 14 18.492002 15.752312 18.491965 4.0000 28.0855
708 1 Si 14 17.122142 14.382423 19.861733 4.0000 28.0855
709 1 Si 14 19.861874 11.643281 19.861884 4.0000 28.0855
710 1 Si 14 19.861784 14.382403 17.122038 4.0000 28.0855
711 1 Si 14 21.231561 15.752207 21.231595 4.0000 28.0855
712 1 Si 14 17.122043 11.643062 22.601430 4.0000 28.0855
713 1 Si 14 18.491868 13.012631 26.710261 4.0000 28.0855
714 1 Si 14 21.231773 13.012600 23.970996 4.0000 28.0855
715 1 Si 14 18.491916 15.752650 23.971072 4.0000 28.0855
716 1 Si 14 17.122151 14.382636 25.340878 4.0000 28.0855
717 1 Si 14 19.861601 11.643071 25.340913 4.0000 28.0855
718 1 Si 14 19.861850 14.382206 22.601303 4.0000 28.0855
719 1 Si 14 21.231875 15.752321 26.710536 4.0000 28.0855
720 1 Si 14 17.123043 17.123046 0.684876 4.0000 28.0855
721 1 Si 14 18.491800 18.491766 4.793852 4.0000 28.0855
722 1 Si 14 21.231723 18.491937 2.054370 4.0000 28.0855
723 1 Si 14 18.491977 21.231641 2.054374 4.0000 28.0855
724 1 Si 14 17.121977 19.861604 3.424121 4.0000 28.0855
725 1 Si 14 19.861659 17.121920 3.424125 4.0000 28.0855
726 1 Si 14 19.864837 19.864783 0.685243 4.0000 28.0855
727 1 Si 14 21.230984 21.230960 4.794323 4.0000 28.0855
728 1 Si 14 17.121891 17.121964 6.163758 4.0000 28.0855
729 1 Si 14 18.491958 18.492076 10.273219 4.0000 28.0855
730 1 Si 14 21.231397 18.491908 7.533535 4.0000 28.0855
731 1 Si 14 18.491815 21.231455 7.533549 4.0000 28.0855
732 1 Si 14 17.121693 19.861754 8.903408 4.0000 28.0855
733 1 Si 14 19.861695 17.121853 8.903433 4.0000 28.0855
734 1 Si 14 19.861606 19.861650 6.164346 4.0000 28.0855
735 1 Si 14 21.231361 21.231555 10.273044 4.0000 28.0855
736 1 Si 14 17.122026 17.122049 11.642966 4.0000 28.0855
737 1 Si 14 18.491952 18.491964 15.752326 4.0000 28.0855
738 1 Si 14 21.231379 18.492037 13.012745 4.0000 28.0855
739 1 Si 14 18.491933 21.231555 13.012764 4.0000 28.0855
740 1 Si 14 17.122017 19.861784 14.382478 4.0000 28.0855
741 1 Si 14 19.861713 17.122016 14.382427 4.0000 28.0855
742 1 Si 14 19.861725 19.861874 11.643398 4.0000 28.0855
743 1 Si 14 21.231493 21.231629 15.752282 4.0000 28.0855
744 1 Si 14 17.122098 17.122274 17.122284 4.0000 28.0855
745 1 Si 14 18.491996 18.491964 21.231288 4.0000 28.0855
746 1 Si 14 21.231293 18.491857 18.491956 4.0000 28.0855
747 1 Si 14 18.491894 21.231314 18.491783 4.0000 28.0855
748 1 Si 14 17.122294 19.861688 19.861599 4.0000 28.0855
749 1 Si 14 19.861526 17.122180 19.861573 4.0000 28.0855
750 1 Si 14 19.861557 19.861497 17.122207 4.0000 28.0855
751 1 Si 14 21.231307 21.231138 21.231254 4.0000 28.0855
752 1 Si 14 17.122378 17.122365 22.601532 4.0000 28.0855
753 1 Si 14 18.493507 18.493603 26.710170 4.0000 28.0855
754 1 Si 14 21.231673 18.492130 23.971035 4.0000 28.0855
755 1 Si 14 18.492314 21.231442 23.971033 4.0000 28.0855
756 1 Si 14 17.122347 19.861685 25.340822 4.0000 28.0855
757 1 Si 14 19.861705 17.122475 25.340880 4.0000 28.0855
758 1 Si 14 19.861654 19.861404 22.601626 4.0000 28.0855
759 1 Si 14 21.236368 21.236193 26.710840 4.0000 28.0855
760 1 Si 14 17.121692 22.601136 0.685270 4.0000 28.0855
761 1 Si 14 18.492053 23.971080 4.793980 4.0000 28.0855
762 1 Si 14 21.229421 23.970102 2.053933 4.0000 28.0855
763 1 Si 14 18.490703 26.710466 2.054724 4.0000 28.0855
764 1 Si 14 17.121304 25.340500 3.424674 4.0000 28.0855
765 1 Si 14 19.861305 22.600165 3.424409 4.0000 28.0855
766 1 Si 14 19.859557 25.340379 0.685941 4.0000 28.0855
767 1 Si 14 21.229318 26.711247 4.794996 4.0000 28.0855
768 1 Si 14 17.121673 22.601135 6.163966 4.0000 28.0855
769 1 Si 14 18.491789 23.971261 10.273220 4.0000 28.0855
770 1 Si 14 21.231002 23.970622 7.533885 4.0000 28.0855
771 1 Si 14 18.492100 26.710778 7.533529 4.0000 28.0855
772 1 Si 14 17.121946 25.341123 8.903499 4.0000 28.0855
773 1 Si 14 19.861567 22.600728 8.903257 4.0000 28.0855
774 1 Si 14 19.861277 25.340667 6.164891 4.0000 28.0855
775 1 Si 14 21.231899 26.710719 10.273079 4.0000 28.0855
776 1 Si 14 17.121942 22.601439 11.643106 4.0000 28.0855
777 1 Si 14 18.491782 23.971242 15.752441 4.0000 28.0855
778 1 Si 14 21.231844 23.971073 13.012517 4.0000 28.0855
779 1 Si 14 18.491954 26.710506 13.012384 4.0000 28.0855
780 1 Si 14 17.122182 25.341108 14.382343 4.0000 28.0855
781 1 Si 14 19.861862 22.601444 14.382177 4.0000 28.0855
782 1 Si 14 19.861695 25.341016 11.642975 4.0000 28.0855
783 1 Si 14 21.231921 26.710511 15.752181 4.0000 28.0855
784 1 Si 14 17.122283 22.601601 17.122172 4.0000 28.0855
785 1 Si 14 18.492256 23.970846 21.231464 4.0000 28.0855
786 1 Si 14 21.231486 23.970925 18.492109 4.0000 28.0855
787 1 Si 14 18.493510 26.710168 18.493445 4.0000 28.0855
788 1 Si 14 17.122482 25.340759 19.861604 4.0000 28.0855
789 1 Si 14 19.861578 22.601408 19.861446 4.0000 28.0855
790 1 Si 14 19.861654 25.340862 17.122303 4.0000 28.0855
791 1 Si 14 21.236142 26.710506 21.236286 4.0000 28.0855
792 1 Si 14 17.122602 22.601781 22.601900 4.0000 28.0855
793 1 Si 14 18.491318 23.970515 26.710177 4.0000 28.0855
794 1 Si 14 21.231032 23.970181 23.970455 4.0000 28.0855
795 1 Si 14 18.491348 26.709937 23.970686 4.0000 28.0855
796 1 Si 14 17.121697 25.340690 25.340871 4.0000 28.0855
797 1 Si 14 19.861850 22.601739 25.341539 4.0000 28.0855
798 1 Si 14 19.861733 25.341177 22.601956 4.0000 28.0855
799 1 Si 14 21.226999 26.709668 26.709829 4.0000 28.0855
800 1 Si 14 22.594195 0.684839 0.684880 4.0000 28.0855
801 1 Si 14 23.980059 2.060052 4.785281 4.0000 28.0855
802 1 Si 14 26.711566 2.053560 2.053503 4.0000 28.0855
803 1 Si 14 23.979915 4.785198 2.060128 4.0000 28.0855
804 1 Si 14 22.600329 3.423262 3.423422 4.0000 28.0855
805 1 Si 14 25.345316 0.665624 3.419810 4.0000 28.0855
806 1 Si 14 25.345153 3.419809 0.665643 4.0000 28.0855
807 1 Si 14 26.705003 4.785174 4.785172 4.0000 28.0855
808 1 Si 14 22.607982 0.682887 6.157072 4.0000 28.0855
809 1 Si 14 23.970751 2.054986 10.273821 4.0000 28.0855
810 1 Si 14 26.709773 2.055283 7.538186 4.0000 28.0855
811 1 Si 14 23.970407 4.794789 7.534133 4.0000 28.0855
812 1 Si 14 22.601958 3.423743 8.903345 4.0000 28.0855
813 1 Si 14 25.340435 0.683777 8.905533 4.0000 28.0855
814 1 Si 14 25.341959 3.423218 6.164994 4.0000 28.0855
815 1 Si 14 26.710228 4.794453 10.273844 4.0000 28.0855
816 1 Si 14 22.601398 0.684482 11.643370 4.0000 28.0855
817 1 Si 14 23.970829 2.054369 15.752113 4.0000 28.0855
818 1 Si 14 26.710767 2.054313 13.013749 4.0000 28.0855
819 1 Si 14 23.970944 4.794206 13.013093 4.0000 28.0855
820 1 Si 14 22.601534 3.424036 14.382834 4.0000 28.0855
821 1 Si 14 25.340952 0.684662 14.382657 4.0000 28.0855
822 1 Si 14 25.340903 3.424280 11.643466 4.0000 28.0855
823 1 Si 14 26.710614 4.794407 15.752056 4.0000 28.0855
824 1 Si 14 22.601262 0.685156 17.121819 4.0000 28.0855
825 1 Si 14 23.970208 2.053798 21.229400 4.0000 28.0855
826 1 Si 14 26.710514 2.054571 18.490915 4.0000 28.0855
827 1 Si 14 23.971167 4.793862 18.492199 4.0000 28.0855
828 1 Si 14 22.600241 3.424317 19.861401 4.0000 28.0855
829 1 Si 14 25.340427 0.685742 19.859593 4.0000 28.0855
830 1 Si 14 25.340605 3.424550 17.121528 4.0000 28.0855
831 1 Si 14 26.711241 4.794900 21.229524 4.0000 28.0855
832 1 Si 14 22.608084 0.686728 22.607971 4.0000 28.0855
833 1 Si 14 23.959707 2.056348 26.708582 4.0000 28.0855
834 1 Si 14 26.708713 2.056397 23.959770 4.0000 28.0855
835 1 Si 14 23.969669 4.795350 23.969581 4.0000 28.0855
836 1 Si 14 22.595917 3.428324 25.336618 4.0000 28.0855
837 1 Si 14 25.345365 0.703996 25.345281 4.0000 28.0855
838 1 Si 14 25.336740 3.428274 22.595882 4.0000 28.0855
839 1 Si 14 26.708505 4.805384 26.708664 4.0000 28.0855
840 1 Si 14 22.608079 6.157150 0.682856 4.0000 28.0855
841 1 Si 14 23.970249 7.534207 4.794858 4.0000 28.0855
842 1 Si 14 26.709634 7.538104 2.055468 4.0000 28.0855
843 1 Si 14 23.970574 10.273762 2.055065 4.0000 28.0855
844 1 Si 14 22.601766 8.903399 3.423765 4.0000 28.0855
845 1 Si 14 25.341751 6.164925 3.423358 4.0000 28.0855
846 1 Si 14 25.340405 8.905489 0.683943 4.0000 28.0855
847 1 Si 14 26.710237 10.273731 4.794548 4.0000 28.0855
848 1 Si 14 22.601414 6.163702 6.163791 4.0000 28.0855
849 1 Si 14 23.971095 7.533562 10.272968 4.0000 28.0855
850 1 Si 14 26.710738 7.528852 7.528901 4.0000 28.0855
851 1 Si 14 23.971000 10.272921 7.533634 4.0000 28.0855
852 1 Si 14 22.601613 8.903497 8.903624 4.0000 28.0855
853 1 Si 14 25.341498 6.163215 8.903401 4.0000 28.0855
854 1 Si 14 25.341403 8.903350 6.163295 4.0000 28.0855
855 1 Si 14 26.710268 10.271492 10.271671 4.0000 28.0855
856 1 Si 14 22.601896 6.163299 11.642646 4.0000 28.0855
857 1 Si 14 23.971041 7.533203 15.752475 4.0000 28.0855
858 1 Si 14 26.710680 7.533222 13.012927 4.0000 28.0855
859 1 Si 14 23.971050 10.273170 13.012479 4.0000 28.0855
860 1 Si 14 22.601305 8.903071 14.382790 4.0000 28.0855
861 1 Si 14 25.341016 6.163740 14.382787 4.0000 28.0855
862 1 Si 14 25.340931 8.903377 11.642817 4.0000 28.0855
863 1 Si 14 26.710348 10.273039 15.752580 4.0000 28.0855
864 1 Si 14 22.601234 6.163813 17.121823 4.0000 28.0855
865 1 Si 14 23.970786 7.533983 21.231062 4.0000 28.0855
866 1 Si 14 26.710734 7.533233 18.492004 4.0000 28.0855
867 1 Si 14 23.971106 10.273128 18.491899 4.0000 28.0855
868 1 Si 14 22.600680 8.903335 19.861850 4.0000 28.0855
869 1 Si 14 25.340689 6.164767 19.861427 4.0000 28.0855
870 1 Si 14 25.340911 8.903309 17.122079 4.0000 28.0855
871 1 Si 14 26.710709 10.273062 21.231653 4.0000 28.0855
872 1 Si 14 22.599471 6.165609 22.599409 4.0000 28.0855
873 1 Si 14 23.970259 7.535675 26.711161 4.0000 28.0855
874 1 Si 14 26.711296 7.535626 23.970131 4.0000 28.0855
875 1 Si 14 23.971199 10.272852 23.971155 4.0000 28.0855
876 1 Si 14 22.600239 8.903710 25.340740 4.0000 28.0855
877 1 Si 14 25.336711 6.169215 25.336613 4.0000 28.0855
878 1 Si 14 25.340760 8.903653 22.600223 4.0000 28.0855
879 1 Si 14 26.710436 10.274362 26.710513 4.0000 28.0855
880 1 Si 14 22.601152 11.643293 0.684560 4.0000 28.0855
881 1 Si 14 23.970881 13.012980 4.794223 4.0000 28.0855
882 1 Si 14 26.710725 13.013480 2.054398 4.0000 28.0855
883 1 Si 14 23.970832 15.751990 2.054511 4.0000 28.0855
884 1 Si 14 22.601403 14.382780 3.424147 4.0000 28.0855
885 1 Si 14 25.340851 11.643261 3.424394 4.0000 28.0855
886 1 Si 14 25.340838 14.382400 0.684810 4.0000 28.0855
887 1 Si 14 26.710617 15.751979 4.794550 4.0000 28.0855
888 1 Si 14 22.601742 11.642595 6.163351 4.0000 28.0855
889 1 Si 14 23.971128 13.012458 10.273319 4.0000 28.0855
890 1 Si 14 26.710497 13.012886 7.533350 4.0000 28.0855
891 1 Si 14 23.970913 15.752444 7.533306 4.0000 28.0855
892 1 Si 14 22.601259 14.382817 8.903386 4.0000 28.0855
893 1 Si 14 25.340917 11.642615 8.903542 4.0000 28.0855
894 1 Si 14 25.340872 14.382716 6.163811 4.0000 28.0855
895 1 Si 14 26.710266 15.752631 10.273177 4.0000 28.0855
896 1 Si 14 22.601467 11.642731 11.642728 4.0000 28.0855
897 1 Si 14 23.971148 13.012450 15.752511 4.0000 28.0855
898 1 Si 14 26.710366 13.011956 13.012066 4.0000 28.0855
899 1 Si 14 23.971015 15.752611 13.012441 4.0000 28.0855
900 1 Si 14 22.601251 14.382510 14.382487 4.0000 28.0855
901 1 Si 14 25.340897 11.642768 14.382615 4.0000 28.0855
902 1 Si 14 25.340912 14.382610 11.642971 4.0000 28.0855
903 1 Si 14 26.710317 15.752992 15.752973 4.0000 28.0855
904 1 Si 14 22.601394 11.643025 17.121958 4.0000 28.0855
905 1 Si 14 23.971007 13.012597 21.231796 4.0000 28.0855
906 1 Si 14 26.710347 13.012392 18.491800 4.0000 28.0855
907 1 Si 14 23.971078 15.752520 18.491829 4.0000 28.0855
908 1 Si 14 22.601291 14.382208 19.861862 4.0000 28.0855
909 1 Si 14 25.340901 11.643020 19.861652 4.0000 28.0855
910 1 Si 14 25.340889 14.382406 17.122151 4.0000 28.0855
911 1 Si 14 26.710585 15.752135 21.231753 4.0000 28.0855
912 1 Si 14 22.601223 11.643281 22.601222 4.0000 28.0855
913 1 Si 14 23.970512 13.013035 26.710561 4.0000 28.0855
914 1 Si 14 26.710619 13.013008 23.970545 4.0000 28.0855
915 1 Si 14 23.970848 15.751989 23.970779 4.0000 28.0855
916 1 Si 14 22.601220 14.382333 25.340894 4.0000 28.0855
917 1 Si 14 25.340481 11.643674 25.340461 4.0000 28.0855
918 1 Si 14 25.340960 14.382319 22.601277 4.0000 28.0855
919 1 Si 14 26.710631 15.751430 26.710537 4.0000 28.0855
920 1 Si 14 22.601318 17.121804 0.685281 4.0000 28.0855
921 1 Si 14 23.971158 18.492172 4.793960 4.0000 28.0855
922 1 Si 14 26.710598 18.490791 2.054658 4.0000 28.0855
923 1 Si 14 23.970171 21.229352 2.053859 4.0000 28.0855
924 1 Si 14 22.600173 19.861340 3.424365 4.0000 28.0855
925 1 Si 14 25.340602 17.121441 3.424679 4.0000 28.0855
926 1 Si 14 25.340555 19.859609 0.685836 4.0000 28.0855
927 1 Si 14 26.711231 21.229361 4.794991 4.0000 28.0855
928 1 Si 14 22.601167 17.121821 6.163917 4.0000 28.0855
929 1 Si 14 23.971081 18.492031 10.273044 4.0000 28.0855
930 1 Si 14 26.710810 18.491952 7.533444 4.0000 28.0855
931 1 Si 14 23.970730 21.231093 7.533904 4.0000 28.0855
932 1 Si 14 22.600521 19.861835 8.903189 4.0000 28.0855
933 1 Si 14 25.340840 17.122033 8.903356 4.0000 28.0855
934 1 Si 14 25.340766 19.861304 6.164920 4.0000 28.0855
935 1 Si 14 26.710837 21.231688 10.272986 4.0000 28.0855
936 1 Si 14 22.601359 17.122177 11.643025 4.0000 28.0855
937 1 Si 14 23.971102 18.491793 15.752518 4.0000 28.0855
938 1 Si 14 26.710283 18.491964 13.012397 4.0000 28.0855
939 1 Si 14 23.970889 21.231686 13.012499 4.0000 28.0855
940 1 Si 14 22.601257 19.861861 14.382286 4.0000 28.0855
941 1 Si 14 25.340874 17.122162 14.382356 4.0000 28.0855
942 1 Si 14 25.340897 19.861741 11.642904 4.0000 28.0855
943 1 Si 14 26.710597 21.231686 15.752171 4.0000 28.0855
944 1 Si 14 22.601528 17.122286 17.122330 4.0000 28.0855
945 1 Si 14 23.971072 18.492059 21.231478 4.0000 28.0855
946 1 Si 14 26.710263 18.493354 18.493461 4.0000 28.0855
947 1 Si 14 23.971013 21.231272 18.492147 4.0000 28.0855
948 1 Si 14 22.601590 19.861379 19.861551 4.0000 28.0855
949 1 Si 14 25.340899 17.122284 19.861621 4.0000 28.0855
950 1 Si 14 25.340944 19.861507 17.122314 4.0000 28.0855
951 1 Si 14 26.710837 21.236025 21.236236 4.0000 28.0855
952 1 Si 14 22.601810 17.122378 22.601706 4.0000 28.0855
953 1 Si 14 23.970693 18.491352 26.710139 4.0000 28.0855
954 1 Si 14 26.710244 18.491176 23.970513 4.0000 28.0855
955 1 Si 14 23.970424 21.230993 23.970302 4.0000 28.0855
956 1 Si 14 22.601983 19.861813 25.341415 4.0000 28.0855
957 1 Si 14 25.340740 17.121718 25.340657 4.0000 28.0855
958 1 Si 14 25.341488 19.861633 22.601854 4.0000 28.0855
959 1 Si 14 26.709817 21.226962 26.709641 4.0000 28.0855
960 1 Si 14 22.608206 22.608115 0.686911 4.0000 28.0855
961 1 Si 14 23.969677 23.969658 4.795323 4.0000 28.0855
962 1 Si 14 26.708685 23.959547 2.056494 4.0000 28.0855
963 1 Si 14 23.959707 26.708629 2.056483 4.0000 28.0855
964 1 Si 14 22.595783 25.336729 3.428440 4.0000 28.0855
965 1 Si 14 25.336688 22.595747 3.428405 4.0000 28.0855
966 1 Si 14 25.345371 25.345247 0.704267 4.0000 28.0855
967 1 Si 14 26.708633 26.708568 4.805336 4.0000 28.0855
968 1 Si 14 22.599427 22.599363 6.165486 4.0000 28.0855
969 1 Si 14 23.971168 23.971072 10.272835 4.0000 28.0855
970 1 Si 14 26.711189 23.970195 7.535638 4.0000 28.0855
971 1 Si 14 23.970091 26.711190 7.535668 4.0000 28.0855
972 1 Si 14 22.600206 25.340562 8.903628 4.0000 28.0855
973 1 Si 14 25.340745 22.600158 8.903631 4.0000 28.0855
974 1 Si 14 25.336656 25.336724 6.169192 4.0000 28.0855
975 1 Si 14 26.710554 26.710435 10.274343 4.0000 28.0855
976 1 Si 14 22.601089 22.601157 11.643156 4.0000 28.0855
977 1 Si 14 23.970874 23.970543 15.751997 4.0000 28.0855
978 1 Si 14 26.710565 23.970525 13.013021 4.0000 28.0855
979 1 Si 14 23.970759 26.710485 13.013106 4.0000 28.0855
980 1 Si 14 22.601406 25.340838 14.382369 4.0000 28.0855
981 1 Si 14 25.340919 22.601044 14.382221 4.0000 28.0855
982 1 Si 14 25.340537 25.340413 11.643584 4.0000 28.0855
983 1 Si 14 26.710701 26.710433 15.751657 4.0000 28.0855
984 1 Si 14 22.601795 22.601614 17.122502 4.0000 28.0855
985 1 Si 14 23.970300 23.970196 21.230901 4.0000 28.0855
986 1 Si 14 26.710037 23.970373 18.491430 4.0000 28.0855
987 1 Si 14 23.970609 26.709945 18.491315 4.0000 28.0855
988 1 Si 14 22.601793 25.341253 19.861722 4.0000 28.0855
989 1 Si 14 25.341357 22.601581 19.861821 4.0000 28.0855
990 1 Si 14 25.340713 25.340425 17.121810 4.0000 28.0855
991 1 Si 14 26.709713 26.709673 21.227046 4.0000 28.0855
992 1 Si 14 22.601423 22.601363 22.601417 4.0000 28.0855
993 1 Si 14 23.980112 23.980007 26.705022 4.0000 28.0855
994 1 Si 14 26.705138 23.979849 23.979845 4.0000 28.0855
995 1 Si 14 23.979993 26.704878 23.979940 4.0000 28.0855
996 1 Si 14 22.600187 25.341821 25.341923 4.0000 28.0855
997 1 Si 14 25.341928 22.600185 25.341801 4.0000 28.0855
998 1 Si 14 25.341851 25.341693 22.600135 4.0000 28.0855
999 1 Si 14 26.711613 26.711622 26.711721 4.0000 28.0855
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 200
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 10 10
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 300.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -202 202 Points: 405
PW_GRID| Bounds 2 -202 202 Points: 405
PW_GRID| Bounds 3 -202 202 Points: 405
PW_GRID| Volume element (a.u.^3) 0.2089E-02 Volume (a.u.^3) 138748.2150
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 691980.5 692145 691740
PW_GRID| G-Rays 1708.6 1709 1708
PW_GRID| Real Space Points 691980.5 820125 656100
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 100.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -120 119 Points: 240
PW_GRID| Bounds 2 -120 119 Points: 240
PW_GRID| Bounds 3 -120 119 Points: 240
PW_GRID| Volume element (a.u.^3) 0.1004E-01 Volume (a.u.^3) 138748.2150
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 144000.0 144480 143760
PW_GRID| G-Rays 600.0 602 599
PW_GRID| Real Space Points 144000.0 172800 115200
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 96 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 33.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -67 67 Points: 135
PW_GRID| Bounds 2 -67 67 Points: 135
PW_GRID| Bounds 3 -67 67 Points: 135
PW_GRID| Volume element (a.u.^3) 0.5639E-01 Volume (a.u.^3) 138748.2150
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 25628.9 25785 25515
PW_GRID| G-Rays 189.8 191 189
PW_GRID| Real Space Points 25628.9 36450 18225
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 96 processors
PW_GRID| Real space group dimensions 8 12
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 11.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -40 39 Points: 80
PW_GRID| Bounds 2 -40 39 Points: 80
PW_GRID| Bounds 3 -40 39 Points: 80
PW_GRID| Volume element (a.u.^3) 0.2710 Volume (a.u.^3) 138748.2150
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 5333.3 5520 5200
PW_GRID| G-Rays 66.7 69 65
PW_GRID| Real Space Points 5333.3 5600 4800
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -202 202 Points: 405
RS_GRID| Bounds 2 -202 202 Points: 405
RS_GRID| Bounds 3 -202 202 Points: 405
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 31
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 31
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 31
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 163.2 164 163
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 163.2 164 163
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 129.5 130 129
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -120 119 Points: 240
RS_GRID| Bounds 2 -120 119 Points: 240
RS_GRID| Bounds 3 -120 119 Points: 240
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 28
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 28
RS_GRID| Real space distribution over 6 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 28
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 116.0 116 116
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 116.0 116 116
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 96.0 96 96
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -67 67 Points: 135
RS_GRID| Bounds 2 -67 67 Points: 135
RS_GRID| Bounds 3 -67 67 Points: 135
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -40 39 Points: 80
RS_GRID| Bounds 2 -40 39 Points: 80
RS_GRID| Bounds 3 -40 39 Points: 80
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
Spin 1
Number of electrons: 1999
Number of occupied orbitals: 1999
Number of molecular orbitals: 2009
Spin 2
Number of electrons: 1997
Number of occupied orbitals: 1997
Number of molecular orbitals: 2007
Number of orbital functions: 12987
Number of independent orbital functions: 12987
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 4.00
Total number of electrons 14.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.427491E-01 -3.664251521077
2 0.167822E-01 -3.666650256009
3 0.295762E-04 -3.667107339013
4 0.350963E-05 -3.667107340914
5 0.166902E-05 -3.667107340927
6 0.109123E-05 -3.667107340930
7 0.434647E-08 -3.667107340931
Energy components [Hartree] Total Energy :: -3.667107340931
Band Energy :: -1.003892728446
Kinetic Energy :: 1.364478003281
Potential Energy :: -5.031585344212
Virial (-V/T) :: 3.687553285662
Core Energy :: -5.652239660608
XC Energy :: -0.972717059111
Coulomb Energy :: 2.957849378788
Total Pseudopotential Energy :: -7.062810722312
Local Pseudopotential Energy :: -7.882765039444
Nonlocal Pseudopotential Energy :: 0.819954317132
Confinement :: 0.460930584226
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.375137 -10.208004
1 1 2.000 -0.126809 -3.450651
Total Electron Density at R=0: 0.000001
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
1999 1998.000 1.001
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
1997 1998.000 0.999
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.50E-01 24.8 0.87827861 -3996.1233251294 -4.00E+03
2 Broy./Diag. 0.50E-01 27.8 0.20268758 -3906.4614863761 8.97E+01
3 Broy./Diag. 0.50E-01 27.8 0.26076469 -3910.4248893092 -3.96E+00
4 Broy./Diag. 0.50E-01 27.8 0.04901498 -3931.9607191192 -2.15E+01
5 Broy./Diag. 0.50E-01 27.8 0.04773436 -3939.7229345027 -7.76E+00
6 Broy./Diag. 0.50E-01 27.9 0.24607435 -3936.7567486537 2.97E+00
7 Broy./Diag. 0.50E-01 28.0 0.05046105 -3933.9196986132 2.84E+00
8 Broy./Diag. 0.50E-01 28.2 0.01905649 -3931.1457554029 2.77E+00
9 Broy./Diag. 0.50E-01 28.2 0.23172478 -3929.9922219651 1.15E+00
10 Broy./Diag. 0.50E-01 28.3 0.00598469 -3929.8181599141 1.74E-01
11 Broy./Diag. 0.50E-01 28.2 0.03451064 -3929.6081192437 2.10E-01
12 Broy./Diag. 0.50E-01 28.2 0.00644397 -3929.5532746060 5.48E-02
13 Broy./Diag. 0.50E-01 28.2 0.02980471 -3929.6083703938 -5.51E-02
14 Broy./Diag. 0.50E-01 28.3 0.01372762 -3929.6357893340 -2.74E-02
15 Broy./Diag. 0.50E-01 28.2 0.01449820 -3929.6830910031 -4.73E-02
16 Broy./Diag. 0.50E-01 28.1 0.02088421 -3929.6906625331 -7.57E-03
17 Broy./Diag. 0.50E-01 28.3 0.04836841 -3929.8487319198 -1.58E-01
18 Broy./Diag. 0.50E-01 28.2 0.10103884 -3929.8773704106 -2.86E-02
19 Broy./Diag. 0.50E-01 28.2 0.08388513 -3929.8645524573 1.28E-02
20 Broy./Diag. 0.50E-01 28.2 0.01132910 -3929.8677243475 -3.17E-03
21 Broy./Diag. 0.50E-01 28.4 0.00981660 -3929.8399150408 2.78E-02
22 Broy./Diag. 0.50E-01 28.2 0.05424547 -3929.8510938627 -1.12E-02
23 Broy./Diag. 0.50E-01 28.3 0.01795132 -3929.8824975765 -3.14E-02
24 Broy./Diag. 0.50E-01 28.2 0.00855018 -3929.9219599577 -3.95E-02
25 Broy./Diag. 0.50E-01 28.3 0.04275779 -3929.9764499489 -5.45E-02
26 Broy./Diag. 0.50E-01 28.2 0.04589576 -3929.9218454598 5.46E-02
27 Broy./Diag. 0.50E-01 28.3 0.00412672 -3929.9973960369 -7.56E-02
28 Broy./Diag. 0.50E-01 28.2 0.00805874 -3929.9730282425 2.44E-02
29 Broy./Diag. 0.50E-01 28.2 0.01537693 -3929.9038179920 6.92E-02
30 Broy./Diag. 0.50E-01 28.2 0.01742169 -3929.8344648943 6.94E-02
31 Broy./Diag. 0.50E-01 28.2 0.05606502 -3929.8464684715 -1.20E-02
32 Broy./Diag. 0.50E-01 28.2 0.02481980 -3929.8984412554 -5.20E-02
33 Broy./Diag. 0.50E-01 28.2 0.01324206 -3929.9202976212 -2.19E-02
34 Broy./Diag. 0.50E-01 28.4 0.05489492 -3929.8785113409 4.18E-02
35 Broy./Diag. 0.50E-01 28.2 0.01782317 -3929.8586904652 1.98E-02
36 Broy./Diag. 0.50E-01 28.2 0.01616333 -3929.8494213717 9.27E-03
37 Broy./Diag. 0.50E-01 28.2 0.03345565 -3929.8623926872 -1.30E-02
38 Broy./Diag. 0.50E-01 28.2 0.00846275 -3929.8690246783 -6.63E-03
39 Broy./Diag. 0.50E-01 28.2 0.00468801 -3929.8673081805 1.72E-03
40 Broy./Diag. 0.50E-01 28.3 0.00836640 -3929.8546430683 1.27E-02
41 Broy./Diag. 0.50E-01 28.2 0.04317899 -3929.8438474389 1.08E-02
42 Broy./Diag. 0.50E-01 28.2 0.08754989 -3929.8354526769 8.39E-03
43 Broy./Diag. 0.50E-01 28.3 0.11482584 -3929.8340363013 1.42E-03
44 Broy./Diag. 0.50E-01 28.3 0.20200785 -3929.8328492310 1.19E-03
45 Broy./Diag. 0.50E-01 28.2 0.14726948 -3929.8445280446 -1.17E-02
46 Broy./Diag. 0.50E-01 28.2 0.02752539 -3929.8360473720 8.48E-03
47 Broy./Diag. 0.50E-01 28.4 0.01142482 -3929.8296272515 6.42E-03
48 Broy./Diag. 0.50E-01 28.2 0.01352506 -3929.8361672761 -6.54E-03
49 Broy./Diag. 0.50E-01 28.2 0.01346898 -3929.8449253643 -8.76E-03
50 Broy./Diag. 0.50E-01 28.2 0.01565819 -3929.8471954513 -2.27E-03
51 Broy./Diag. 0.50E-01 28.2 0.00354239 -3929.8465865513 6.09E-04
52 Broy./Diag. 0.50E-01 28.3 0.00747699 -3929.8482091763 -1.62E-03
53 Broy./Diag. 0.50E-01 28.4 0.00365843 -3929.8526027705 -4.39E-03
54 Broy./Diag. 0.50E-01 28.5 0.00318447 -3929.8513519645 1.25E-03
55 Broy./Diag. 0.50E-01 28.4 0.00602745 -3929.8399275501 1.14E-02
56 Broy./Diag. 0.50E-01 28.5 0.00822946 -3929.8337398940 6.19E-03
57 Broy./Diag. 0.50E-01 28.6 0.01502931 -3929.8342275945 -4.88E-04
58 Broy./Diag. 0.50E-01 28.5 0.00726332 -3929.8344796177 -2.52E-04
59 Broy./Diag. 0.50E-01 28.5 0.00230426 -3929.8348054917 -3.26E-04
60 Broy./Diag. 0.50E-01 28.6 0.00228058 -3929.8350509454 -2.45E-04
61 Broy./Diag. 0.50E-01 28.5 0.00301589 -3929.8352201292 -1.69E-04
62 Broy./Diag. 0.50E-01 28.5 0.00310411 -3929.8345141931 7.06E-04
63 Broy./Diag. 0.50E-01 28.5 0.00261619 -3929.8333382177 1.18E-03
64 Broy./Diag. 0.50E-01 28.5 0.00237141 -3929.8345355743 -1.20E-03
65 Broy./Diag. 0.50E-01 28.5 0.00900799 -3929.8353644477 -8.29E-04
66 Broy./Diag. 0.50E-01 28.5 0.00915495 -3929.8359109479 -5.47E-04
67 Broy./Diag. 0.50E-01 28.5 0.00136556 -3929.8353016146 6.09E-04
68 Broy./Diag. 0.50E-01 28.5 0.00201571 -3929.8350089196 2.93E-04
69 Broy./Diag. 0.50E-01 28.6 0.00356014 -3929.8341762054 8.33E-04
70 Broy./Diag. 0.50E-01 28.6 0.00760404 -3929.8361182717 -1.94E-03
71 Broy./Diag. 0.50E-01 28.5 0.02342319 -3929.8384922813 -2.37E-03
72 Broy./Diag. 0.50E-01 28.5 0.00778301 -3929.8402060079 -1.71E-03
73 Broy./Diag. 0.50E-01 28.5 0.00818583 -3929.8411134217 -9.07E-04
74 Broy./Diag. 0.50E-01 28.5 0.01313199 -3929.8414013275 -2.88E-04
75 Broy./Diag. 0.50E-01 28.5 0.00374832 -3929.8412302098 1.71E-04
76 Broy./Diag. 0.50E-01 28.5 0.01016822 -3929.8416867223 -4.57E-04
77 Broy./Diag. 0.50E-01 28.5 0.00522830 -3929.8405439659 1.14E-03
78 Broy./Diag. 0.50E-01 28.6 0.01932686 -3929.8393633676 1.18E-03
79 Broy./Diag. 0.50E-01 28.5 0.00736485 -3929.8387595584 6.04E-04
80 Broy./Diag. 0.50E-01 28.5 0.00570941 -3929.8368303309 1.93E-03
81 Broy./Diag. 0.50E-01 28.5 0.00494812 -3929.8334208062 3.41E-03
82 Broy./Diag. 0.50E-01 28.5 0.00956646 -3929.8312720435 2.15E-03
83 Broy./Diag. 0.50E-01 28.5 0.00580246 -3929.8292761324 2.00E-03
84 Broy./Diag. 0.50E-01 28.5 0.01373139 -3929.8286541361 6.22E-04
85 Broy./Diag. 0.50E-01 28.5 0.00293935 -3929.8284138423 2.40E-04
86 Broy./Diag. 0.50E-01 28.6 0.00747974 -3929.8291137537 -7.00E-04
87 Broy./Diag. 0.50E-01 28.5 0.00112806 -3929.8290330594 8.07E-05
88 Broy./Diag. 0.50E-01 28.5 0.00164858 -3929.8298363949 -8.03E-04
89 Broy./Diag. 0.50E-01 28.5 0.00593525 -3929.8314180640 -1.58E-03
90 Broy./Diag. 0.50E-01 28.6 0.00223956 -3929.8315814265 -1.63E-04
91 Broy./Diag. 0.50E-01 28.5 0.00185566 -3929.8312843874 2.97E-04
92 Broy./Diag. 0.50E-01 28.5 0.00468905 -3929.8311376644 1.47E-04
93 Broy./Diag. 0.50E-01 28.5 0.00779127 -3929.8306609448 4.77E-04
94 Broy./Diag. 0.50E-01 28.6 0.00900502 -3929.8318354546 -1.17E-03
95 Broy./Diag. 0.50E-01 28.6 0.00191335 -3929.8323624308 -5.27E-04
96 Broy./Diag. 0.50E-01 28.6 0.00079855 -3929.8324583927 -9.60E-05
97 Broy./Diag. 0.50E-01 28.6 0.01654719 -3929.8319714495 4.87E-04
98 Broy./Diag. 0.50E-01 28.6 0.00307436 -3929.8303793764 1.59E-03
99 Broy./Diag. 0.50E-01 28.6 0.00977847 -3929.8291470718 1.23E-03
100 Broy./Diag. 0.50E-01 28.6 0.00217477 -3929.8296622412 -5.15E-04
101 Broy./Diag. 0.50E-01 28.6 0.00490454 -3929.8298301959 -1.68E-04
102 Broy./Diag. 0.50E-01 29.0 0.00427125 -3929.8305221777 -6.92E-04
103 Broy./Diag. 0.50E-01 29.0 0.00178671 -3929.8306408452 -1.19E-04
104 Broy./Diag. 0.50E-01 29.0 0.01580022 -3929.8307494617 -1.09E-04
105 Broy./Diag. 0.50E-01 29.0 0.00372369 -3929.8306749074 7.46E-05
106 Broy./Diag. 0.50E-01 28.9 0.00400021 -3929.8306982003 -2.33E-05
107 Broy./Diag. 0.50E-01 29.2 0.00384696 -3929.8297598792 9.38E-04
108 Broy./Diag. 0.50E-01 29.1 0.00184570 -3929.8303044787 -5.45E-04
109 Broy./Diag. 0.50E-01 29.0 0.00985527 -3929.8310242864 -7.20E-04
110 Broy./Diag. 0.50E-01 29.0 0.00678116 -3929.8312472686 -2.23E-04
111 Broy./Diag. 0.50E-01 29.0 0.00093450 -3929.8312694150 -2.21E-05
112 Broy./Diag. 0.50E-01 29.1 0.00074621 -3929.8315382433 -2.69E-04
113 Broy./Diag. 0.50E-01 29.0 0.01533053 -3929.8313437257 1.95E-04
114 Broy./Diag. 0.50E-01 28.9 0.00308329 -3929.8314789076 -1.35E-04
115 Broy./Diag. 0.50E-01 29.0 0.00298384 -3929.8327035570 -1.22E-03
116 Broy./Diag. 0.50E-01 29.0 0.00306471 -3929.8316555277 1.05E-03
117 Broy./Diag. 0.50E-01 29.0 0.00932051 -3929.8318453208 -1.90E-04
118 Broy./Diag. 0.50E-01 28.9 0.00185971 -3929.8312128409 6.32E-04
119 Broy./Diag. 0.50E-01 29.0 0.00255054 -3929.8308516177 3.61E-04
120 Broy./Diag. 0.50E-01 29.0 0.00271473 -3929.8304760349 3.76E-04
121 Broy./Diag. 0.50E-01 29.0 0.00368904 -3929.8304337237 4.23E-05
122 Broy./Diag. 0.50E-01 29.0 0.00161421 -3929.8303612181 7.25E-05
123 Broy./Diag. 0.50E-01 29.0 0.00047013 -3929.8305363288 -1.75E-04
124 Broy./Diag. 0.50E-01 29.0 0.00148022 -3929.8313006991 -7.64E-04
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