Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 10 6 2004 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.76534165215E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 10.00000000000 1.76534165215 -0.56982787779 3P 3 1 1.00 10.00000000000 1.76534165215 -0.19933323955 0 Version Number Al Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 3.00000000000 Z valence -12.18899008180 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 893 Number of points in mesh 2 2 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 1.00 0.00000000000E+00 1.17887612203E-06 2.37756482565E-06 3.59639908765E-06 4.83571748095E-06 6.09586426862E-06 7.37718949954E-06 8.68004910562E-06 1.00048050007E-05 1.13518251810E-05 1.27214838275E-05 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2.34429886505E-08 2.48055403212E-08 2.62304536526E-08 2.77201142898E-08 2.92769933094E-08 3.09036501913E-08 3.26027358938E-08 3.43769960335E-08 3.62292741742E-08 3.81625152297E-08 4.01797689814E-08 4.22841937186E-08 4.44790600025E-08 4.67677545591E-08 4.91537843060E-08 5.16407805172E-08 5.42325031301E-08 5.69328452008E-08 5.97458375111E-08 6.26756533340E-08 6.57266133618E-08 6.89031908034E-08 7.22100166557E-08 7.56518851557E-08 7.92337594185E-08 8.29607772691E-08 8.68382572729E-08 9.08717049727E-08 9.50668193393E-08 9.94294994420E-08 1.03965851348E-07 1.08682195255E-07 1.13585072873E-07 1.18681255054E-07 1.23977749679E-07 1.29481809825E-07 1.35200942202E-07 1.41142915880E-07 1.47315771314E-07 1.53727829683E-07 1.60387702536E-07 1.67304301779E-07 1.74486849996E-07 1.81944891124E-07 1.89688301494E-07 1.97727301244E-07 2.06072466127E-07 2.14734739720E-07 2.23725446045E-07 2.33056302629E-07 2.42739433998E-07 2.52787385645E-07 2.63213138461E-07 2.74030123666E-07 2.85252238249E-07 2.96893860927E-07 3.08969868656E-07 3.21495653701E-07 3.34487141289E-07 3.47960807862E-07 3.61933699950E-07 3.76423453695E-07 3.91448315029E-07 4.07027160549E-07 4.23179519095E-07 4.39925594069E-07 4.57286286511E-07 4.75283218962E-07 4.93938760138E-07 5.13276050442E-07 5.33319028353E-07 5.54092457704E-07 5.75621955892E-07 5.97934023048E-07 6.21056072201E-07 6.45016460467E-07 6.69844521299E-07 6.95570597835E-07 7.22226077380E-07 7.49843427064E-07 7.78456230708E-07 8.08099226949E-07 8.38808348655E-07 8.70620763693E-07 9.03574917069E-07 9.37710574511E-07 9.73068867530E-07 1.00969234001E-06 1.04762499641E-06 1.08691235154E-06 1.12760148210E-06 1.16974107994E-06 1.21338150713E-06 1.25857485290E-06 1.30537499252E-06 1.35383764820E-06 1.40402045201E-06 1.45598301101E-06 1.50978697450E-06 1.56549610367E-06 1.62317634351E-06 1.68289589724E-06 1.74472530321E-06 1.80873751448E-06 1.87500798103E-06 1.94361473482E-06 2.01463847770E-06 2.08816267237E-06 2.16427363631E-06 2.24306063906E-06 2.32461600266E-06 2.40903520561E-06 2.49641699026E-06 2.58686347394E-06 2.68048026384E-06 2.77737657573E-06 2.87766535681E-06 2.98146341263E-06 3.08889153843E-06 3.20007465483E-06 3.31514194822E-06 3.43422701586E-06 3.55746801591E-06 3.68500782261E-06 3.81699418664E-06 3.95357990100E-06 4.09492297249E-06 4.24118679902E-06 4.39254035291E-06 4.54915837047E-06 4.71122154798E-06 4.87891674430E-06 5.05243719040E-06 5.23198270602E-06 5.41775992357E-06 5.60998251981E-06 5.80887145522E-06 6.01465522159E-06 6.22757009802E-06 6.44786041554E-06 6.67577883077E-06 6.91158660886E-06 7.15555391600E-06 7.40796012191E-06 7.66909411252E-06 7.93925461333E-06 8.21875052373E-06 8.50790126261E-06 8.80703712579E-06 9.11649965548E-06 9.43664202235E-06 9.76782942054E-06 1.01104394760E-05 1.04648626690E-05 1.08315027703E-05 1.12107772929E-05 1.16031179587E-05 1.20089711809E-05 1.24287985632E-05 1.28630774152E-05 1.33123012863E-05 1.37769805168E-05 1.42576428081E-05 1.47548338121E-05 1.52691177410E-05 1.58010779971E-05 1.63513178246E-05 1.69204609831E-05 1.75091524441E-05 1.81180591110E-05 1.87478705639E-05 1.93992998293E-05 2.00730841757E-05 2.07699859369E-05 2.14907933625E-05 2.22363214976E-05 2.30074130926E-05 2.38049395428E-05 2.46298018614E-05 2.54829316844E-05 2.63652923094E-05 2.72778797708E-05 2.82217239506E-05 2.91978897264E-05 3.02074781600E-05 3.12516277242E-05 3.23315155730E-05 3.34483588537E-05 3.46034160642E-05 3.57979884556E-05 3.70334214835E-05 3.83111063068E-05 3.96324813391E-05 4.09990338518E-05 4.24123016311E-05 4.38738746923E-05 4.53853970513E-05 4.69485685568E-05 4.85651467839E-05 5.02369489925E-05 5.19658541519E-05 5.37538050340E-05 5.56028103771E-05 5.75149471242E-05 5.94923627352E-05 6.15372775799E-05 6.36519874097E-05 6.58388659150E-05 6.81003673679E-05 7.04390293555E-05 7.28574756052E-05 7.53584189058E-05 7.79446641275E-05 8.06191113452E-05 8.33847590661E-05 8.62447075676E-05 8.92021623486E-05 9.22604376964E-05 9.54229603764E-05 9.86932734447E-05 1.02075040192E-04 1.05572048218E-04 1.09188213649E-04 1.12927585492E-04 1.16794350142E-04 1.20792836038E-04 1.24927518478E-04 1.29203024599E-04 1.33624138522E-04 1.38195806673E-04 1.42923143288E-04 1.47811436097E-04 1.52866152204E-04 1.58092944170E-04 1.63497656296E-04 1.69086331119E-04 1.74865216136E-04 1.80840770744E-04 1.87019673423E-04 1.93408829159E-04 2.00015377120E-04 2.06846698590E-04 2.13910425175E-04 2.21214447277E-04 2.28766922872E-04 2.36576286565E-04 2.44651258968E-04 2.53000856386E-04 2.61634400835E-04 2.70561530392E-04 2.79792209907E-04 2.89336742068E-04 2.99205778840E-04 3.09410333297E-04 3.19961791850E-04 3.30871926889E-04 3.42152909852E-04 3.53817324736E-04 3.65878182068E-04 3.78348933341E-04 3.91243485946E-04 4.04576218602E-04 4.18361997313E-04 4.32616191856E-04 4.47354692837E-04 4.62593929313E-04 4.78350887016E-04 4.94643127187E-04 5.11488806050E-04 5.28906694942E-04 5.46916201123E-04 5.65537389284E-04 5.84791003788E-04 6.04698491656E-04 6.25282026329E-04 6.46564532236E-04 6.68569710181E-04 6.91322063595E-04 7.14846925668E-04 7.39170487400E-04 7.64319826586E-04 7.90322937795E-04 8.17208763338E-04 8.45007225300E-04 8.73749258629E-04 9.03466845360E-04 9.34193049969E-04 9.65962055934E-04 9.98809203516E-04 1.03277102881E-03 1.06788530412E-03 1.10419107967E-03 1.14172872672E-03 1.18053998217E-03 1.22066799460E-03 1.26215737187E-03 1.30505423039E-03 1.34940624590E-03 1.39526270611E-03 1.44267456497E-03 1.49169449884E-03 1.54237696454E-03 1.59477825926E-03 1.64895658259E-03 1.70497210053E-03 1.76288701169E-03 1.82276561568E-03 1.88467438380E-03 1.94868203207E-03 2.01485959670E-03 2.08328051209E-03 2.15402069142E-03 2.22715860989E-03 2.30277539080E-03 2.38095489444E-03 2.46178380991E-03 2.54535175009E-03 2.63175134963E-03 2.72107836630E-03 2.81343178561E-03 2.90891392898E-03 3.00763056540E-03 3.10969102686E-03 3.21520832752E-03 3.32429928685E-03 3.43708465686E-03 3.55368925342E-03 3.67424209202E-03 3.79887652788E-03 3.92773040076E-03 4.06094618442E-03 4.19867114105E-03 4.34105748071E-03 4.48826252600E-03 4.64044888205E-03 4.79778461217E-03 4.96044341905E-03 5.12860483196E-03 5.30245440002E-03 5.48218389164E-03 5.66799150052E-03 5.86008205822E-03 6.05866725361E-03 6.26396585937E-03 6.47620396580E-03 6.69561522203E-03 6.92244108505E-03 7.15693107660E-03 7.39934304831E-03 7.64994345520E-03 7.90900763789E-03 8.17682011373E-03 8.45367487707E-03 8.73987570906E-03 9.03573649703E-03 9.34158156404E-03 9.65774600853E-03 9.98457605466E-03 1.03224294135E-02 1.06716756551E-02 1.10326965927E-02 1.14058866777E-02 1.17916534080E-02 1.21904177472E-02 1.26026145580E-02 1.30286930478E-02 1.34691172280E-02 1.39243663868E-02 1.43949355764E-02 1.48813361145E-02 1.53840961006E-02 1.59037609472E-02 1.64408939268E-02 1.69960767347E-02 1.75699100677E-02 1.81630142201E-02 1.87760296953E-02 1.94096178364E-02 2.00644614727E-02 2.07412655856E-02 2.14407579919E-02 2.21636900463E-02 2.29108373625E-02 2.36830005541E-02 2.44810059947E-02 2.53057065982E-02 2.61579826197E-02 2.70387424761E-02 2.79489235881E-02 2.88894932435E-02 2.98614494813E-02 3.08658219971E-02 3.19036730709E-02 3.29760985164E-02 3.40842286517E-02 3.52292292929E-02 3.64123027695E-02 3.76346889609E-02 3.88976663567E-02 4.02025531374E-02 4.15507082774E-02 4.29435326700E-02 4.43824702728E-02 4.58690092748E-02 4.74046832835E-02 4.89910725324E-02 5.06298051074E-02 5.23225581924E-02 5.40710593326E-02 5.58770877142E-02 5.77424754611E-02 5.96691089453E-02 6.16589301112E-02 6.37139378119E-02 6.58361891549E-02 6.80278008576E-02 7.02909506078E-02 7.26278784295E-02 7.50408880492E-02 7.75323482624E-02 8.01046942948E-02 8.27604291577E-02 8.55021249909E-02 8.83324243925E-02 9.12540417287E-02 9.42697644207E-02 9.73824542023E-02 1.00595048345E-01 1.03910560840E-01 1.07332083541E-01 1.10862787242E-01 1.14505922708E-01 1.18264821625E-01 1.22142897480E-01 1.26143646348E-01 1.30270647590E-01 1.34527564426E-01 1.38918144408E-01 1.43446219737E-01 1.48115707452E-01 1.52930609435E-01 1.57895012253E-01 1.63013086787E-01 1.68289087654E-01 1.73727352382E-01 1.79332300325E-01 1.85108431288E-01 1.91060323845E-01 1.97192633302E-01 2.03510089295E-01 2.10017492973E-01 2.16719713736E-01 2.23621685481E-01 2.30728402327E-01 2.38044913749E-01 2.45576319094E-01 2.53327761405E-01 2.61304420497E-01 2.69511505231E-01 2.77954244896E-01 2.86637879644E-01 2.95567649875E-01 3.04748784498E-01 3.14186487974E-01 3.23885926015E-01 3.33852209865E-01 3.44090379013E-01 3.54605382226E-01 3.65402056768E-01 3.76485105657E-01 3.87859072808E-01 3.99528315909E-01 4.11496976850E-01 4.23768949535E-01 4.36347844898E-01 4.49236952917E-01 4.62439201453E-01 4.75957111687E-01 4.89792749980E-01 5.03947675936E-01 5.18422886475E-01 5.33218755721E-01 5.48334970523E-01 5.63770461430E-01 5.79523328971E-01 5.95590765103E-01 6.11968969717E-01 6.28653062127E-01 6.45636987508E-01 6.62913418271E-01 6.80473650426E-01 6.98307495038E-01 7.16403164899E-01 7.34747156628E-01 7.53324128429E-01 7.72116773803E-01 7.91105691512E-01 8.10269252140E-01 8.29583461567E-01 8.49021821650E-01 8.68555188331E-01 8.88151627265E-01 9.07776266911E-01 9.27391148743E-01 9.46955073968E-01 9.66423445679E-01 9.85748104895E-01 1.00487715829E+00 1.02375479468E+00 1.04232108660E+00 1.06051177209E+00 1.07825801114E+00 1.09548610987E+00 1.11211720469E+00 1.12806689741E+00 1.14324483183E+00 1.15755420162E+00 1.17089117958E+00 1.18314425895E+00 1.19419349988E+00 1.20390967719E+00 1.21215333141E+00 1.21877373283E+00 1.22360777999E+00 1.22647886913E+00 1.22719579178E+00 1.22555174358E+00 1.22132356078E+00 1.21427134093E+00 1.20413865340E+00 1.19065360101E+00 1.17353105811E+00 1.15247647778E+00 1.12719172874E+00 1.09738348331E+00 1.06277472040E+00 1.02311991614E+00 9.78224448885E-01 9.27968617255E-01 8.72336425603E-01 8.11448893456E-01 7.45601052109E-01 6.75300965324E-01 6.01308024107E-01 5.24666410989E-01 4.46728032831E-01 3.69157452507E-01 2.93909527470E-01 2.23168748273E-01 1.59237836919E-01 1.04362141951E-01 6.04757415587E-02 2.88546608707E-02 9.66156716753E-03 1.36366189365E-03 -1.21964329413E-13 -8.16031924546E-19 5.08927036942E-17 -1.99527555996E-17 4.57915431317E-17 2.24305595978E-17 2.80912536072E-17 -3.86312210997E-17 -2.27830605334E-17 2.28899266749E-17 7.81598548816E-17 -4.96713685127E-18 3.57136859060E-17 -4.33578585295E-17 7.93413736136E-17 2 Number of nonzero Dij 1 1 6.96820764360E+00 2 2 3.32770180529E+00 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 9.00000000000E-01 2 9.00000000000E-01 3 9.00000000000E-01 1 1 0 i j (l(j)) 0.00000000000E+00 Q_int 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 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