Generated using Vanderbilt code, version 7 3 4 Author: unknown Generation date: 4 3 5 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 -0.55948983042 3P 3 1 1.00 10.00000000000 1.76534165215 -0.18594600138 0 Version Number Al Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA LYP B88 BLYP BLYP Exchange-Correlation functional 3.00000000000 Z valence -12.20371113556 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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2.86219735293E-07 2.97861578383E-07 3.09937028100E-07 3.22461437116E-07 3.35450689500E-07 3.48921218916E-07 3.62890027438E-07 3.77374705011E-07 3.92393449567E-07 4.07965087833E-07 4.24109096844E-07 4.40845626195E-07 4.58195521038E-07 4.76180345874E-07 4.94822409149E-07 5.14144788690E-07 5.34171358004E-07 5.54926813476E-07 5.76436702487E-07 5.98727452497E-07 6.21826401107E-07 6.45761827157E-07 6.70562982868E-07 6.96260127090E-07 7.22884559675E-07 7.50468657016E-07 7.79045908805E-07 8.08650956031E-07 8.39319630277E-07 8.71088994352E-07 9.03997384302E-07 9.38084452851E-07 9.73391214326E-07 1.00996009110E-06 1.04783496161E-06 1.08706121003E-06 1.12768577761E-06 1.16975721578E-06 1.21332574101E-06 1.25844329163E-06 1.30516358649E-06 1.35354218563E-06 1.40363655308E-06 1.45550612171E-06 1.50921236030E-06 1.56481884297E-06 1.62239132085E-06 1.68199779627E-06 1.74370859942E-06 1.80759646766E-06 1.87373662752E-06 1.94220687940E-06 2.01308768530E-06 2.08646225937E-06 2.16241666169E-06 2.24103989509E-06 2.32242400536E-06 2.40666418482E-06 2.49385887944E-06 2.58410989954E-06 2.67752253433E-06 2.77420567026E-06 2.87427191344E-06 2.97783771622E-06 3.08502350800E-06 3.19595383061E-06 3.31075747815E-06 3.42956764167E-06 3.55252205871E-06 3.67976316796E-06 3.81143826913E-06 3.94769968830E-06 4.08870494882E-06 4.23461694806E-06 4.38560414012E-06 4.54184072482E-06 4.70350684300E-06 4.87078877853E-06 5.04387916712E-06 5.22297721228E-06 5.40828890859E-06 5.60002727247E-06 5.79841258091E-06 6.00367261821E-06 6.21604293115E-06 6.43576709276E-06 6.66309697512E-06 6.89829303133E-06 7.14162458712E-06 7.39337014233E-06 7.65381768264E-06 7.92326500178E-06 8.20202003487E-06 8.49040120285E-06 8.78873776876E-06 9.09737020602E-06 9.41665057927E-06 9.74694293806E-06 1.00886237239E-05 1.04420821914E-05 1.08077208430E-05 1.11859558793E-05 1.15772176640E-05 1.19819512053E-05 1.24006166527E-05 1.28336898115E-05 1.32816626741E-05 1.37450439701E-05 1.42243597344E-05 1.47201538946E-05 1.52329888787E-05 1.57634462431E-05 1.63121273222E-05 1.68796538997E-05 1.74666689028E-05 1.80738371200E-05 1.87018459432E-05 1.93514061352E-05 2.00232526226E-05 2.07181453163E-05 2.14368699593E-05 2.21802390040E-05 2.29490925178E-05 2.37442991214E-05 2.45667569571E-05 2.54173946910E-05 2.62971725489E-05 2.72070833872E-05 2.81481538003E-05 2.91214452653E-05 3.01280553263E-05 3.11691188172E-05 3.22458091280E-05 3.33593395127E-05 3.45109644414E-05 3.57019809997E-05 3.69337303336E-05 3.82075991452E-05 3.95250212375E-05 4.08874791131E-05 4.22965056257E-05 4.37536856886E-05 4.52606580407E-05 4.68191170723E-05 4.84308147130E-05 5.00975623835E-05 5.18212330135E-05 5.36037631281E-05 5.54471550050E-05 5.73534789045E-05 5.93248753753E-05 6.13635576388E-05 6.34718140531E-05 6.56520106622E-05 6.79065938297E-05 7.02380929636E-05 7.26491233318E-05 7.51423889742E-05 7.77206857128E-05 8.03869042642E-05 8.31440334573E-05 8.59951635604E-05 8.89434897201E-05 9.19923155183E-05 9.51450566481E-05 9.84052447151E-05 1.01776531167E-04 1.05262691359E-04 1.08867628750E-04 1.12595379249E-04 1.16450115705E-04 1.20436152548E-04 1.24557950590E-04 1.28820121985E-04 1.33227435359E-04 1.37784821118E-04 1.42497376926E-04 1.47370373377E-04 1.52409259855E-04 1.57619670595E-04 1.63007430946E-04 1.68578563850E-04 1.74339296535E-04 1.80296067440E-04 1.86455533372E-04 1.92824576905E-04 1.99410314031E-04 2.06220102065E-04 2.13261547828E-04 2.20542516093E-04 2.28071138331E-04 2.35855821741E-04 2.43905258591E-04 2.52228435879E-04 2.60834645313E-04 2.69733493631E-04 2.78934913274E-04 2.88449173415E-04 2.98286891368E-04 3.08459044368E-04 3.18976981772E-04 3.29852437649E-04 3.41097543812E-04 3.52724843285E-04 3.64747304224E-04 3.77178334309E-04 3.90031795625E-04 4.03322020043E-04 4.17063825120E-04 4.31272530542E-04 4.45963975115E-04 4.61154534332E-04 4.76861138538E-04 4.93101291701E-04 5.09893090822E-04 5.27255245999E-04 5.45207101167E-04 5.63768655540E-04 5.82960585770E-04 6.02804268867E-04 6.23321805876E-04 6.44536046363E-04 6.66470613727E-04 6.89149931355E-04 7.12599249672E-04 7.36844674092E-04 7.61913193917E-04 7.87832712206E-04 8.14632076652E-04 8.42341111496E-04 8.70990650519E-04 9.00612571140E-04 9.31239829665E-04 9.62906497719E-04 9.95647799905E-04 1.02950015273E-03 1.06450120482E-03 1.10068987854E-03 1.13810641293E-03 1.17679240817E-03 1.21679087146E-03 1.25814626451E-03 1.30090455255E-03 1.34511325504E-03 1.39082149806E-03 1.43808006847E-03 1.48694146984E-03 1.53745998030E-03 1.58969171230E-03 1.64369467439E-03 1.69952883505E-03 1.75725618862E-03 1.81694082353E-03 1.87864899268E-03 1.94244918629E-03 2.00841220708E-03 2.07661124800E-03 2.14712197260E-03 2.22002259794E-03 2.29539398041E-03 2.37331970429E-03 2.45388617333E-03 2.53718270531E-03 2.62330162976E-03 2.71233838896E-03 2.80439164221E-03 2.89956337362E-03 2.99795900339E-03 3.09968750289E-03 3.20486151338E-03 3.31359746877E-03 3.42601572240E-03 3.54224067792E-03 3.66240092459E-03 3.78662937695E-03 3.91506341907E-03 4.04784505356E-03 4.18512105546E-03 4.32704313116E-03 4.47376808246E-03 4.62545797606E-03 4.78228031852E-03 4.94440823693E-03 5.11202066546E-03 5.28530253789E-03 5.46444498652E-03 5.64964554735E-03 5.84110837197E-03 6.03904444628E-03 6.24367181622E-03 6.45521582075E-03 6.67390933231E-03 6.89999300495E-03 7.13371553038E-03 7.37533390221E-03 7.62511368854E-03 7.88332931322E-03 8.15026434596E-03 8.42621180167E-03 8.71147444917E-03 9.00636512953E-03 9.31120708451E-03 9.62633429512E-03 9.95209183077E-03 1.02888362092E-02 1.06369357678E-02 1.09967710456E-02 1.13687351782E-02 1.17532343035E-02 1.21506879809E-02 1.25615296223E-02 1.29862069367E-02 1.34251823882E-02 1.38789336671E-02 1.43479541759E-02 1.48327535290E-02 1.53338580678E-02 1.58518113901E-02 1.63871748958E-02 1.69405283480E-02 1.75124704502E-02 1.81036194404E-02 1.87146137020E-02 1.93461123919E-02 1.99987960861E-02 2.06733674437E-02 2.13705518889E-02 2.20910983121E-02 2.28357797895E-02 2.36053943229E-02 2.44007655983E-02 2.52227437652E-02 2.60722062363E-02 2.69500585075E-02 2.78572349992E-02 2.87946999184E-02 2.97634481430E-02 3.07645061273E-02 3.17989328292E-02 3.28678206605E-02 3.39722964581E-02 3.51135224790E-02 3.62926974170E-02 3.75110574419E-02 3.87698772616E-02 4.00704712066E-02 4.14141943372E-02 4.28024435723E-02 4.42366588414E-02 4.57183242577E-02 4.72489693129E-02 4.88301700931E-02 5.04635505163E-02 5.21507835882E-02 5.38935926795E-02 5.56937528202E-02 5.75530920132E-02 5.94734925633E-02 6.14568924235E-02 6.35052865542E-02 6.56207282971E-02 6.78053307592E-02 7.00612682076E-02 7.23907774721E-02 7.47961593527E-02 7.72797800321E-02 7.98440724881E-02 8.24915379039E-02 8.52247470749E-02 8.80463418054E-02 9.09590362952E-02 9.39656185090E-02 9.70689515261E-02 1.00271974865E-01 1.03577705779E-01 1.06989240514E-01 1.10509755525E-01 1.14142508648E-01 1.17890840209E-01 1.21758174080E-01 1.25748018649E-01 1.29863967724E-01 1.34109701337E-01 1.38488986446E-01 1.43005677529E-01 1.47663717044E-01 1.52467135754E-01 1.57420052897E-01 1.62526676175E-01 1.67791301564E-01 1.73218312906E-01 1.78812181271E-01 1.84577464068E-01 1.90518803866E-01 1.96640926923E-01 2.02948641355E-01 2.09446834952E-01 2.16140472575E-01 2.23034593106E-01 2.30134305910E-01 2.37444786758E-01 2.44971273152E-01 2.52719059015E-01 2.60693488660E-01 2.68899949990E-01 2.77343866844E-01 2.86030690414E-01 2.94965889646E-01 3.04154940521E-01 3.13603314128E-01 3.23316463402E-01 3.33299808419E-01 3.43558720097E-01 3.54098502191E-01 3.64924371399E-01 3.76041435434E-01 3.87454668883E-01 3.99168886668E-01 4.11188714898E-01 4.23518558927E-01 4.36162568371E-01 4.49124598870E-01 4.62408170351E-01 4.76016421532E-01 4.89952060428E-01 5.04217310581E-01 5.18813852762E-01 5.33742761877E-01 5.49004438818E-01 5.64598537005E-01 5.80523883385E-01 5.96778393653E-01 6.13358981506E-01 6.30261461740E-01 6.47480447053E-01 6.65009238445E-01 6.82839709138E-01 7.00962182000E-01 7.19365300484E-01 7.38035893150E-01 7.56958831870E-01 7.76116883860E-01 7.95490557694E-01 8.15057943468E-01 8.34794547263E-01 8.54673120015E-01 8.74663480786E-01 8.94732334331E-01 9.14843082623E-01 9.34955629761E-01 9.55026179313E-01 9.75007022745E-01 9.94846317016E-01 1.01448784882E+00 1.03387078225E+00 1.05292938571E+00 1.07159273331E+00 1.08978437470E+00 1.10742196670E+00 1.12441685914E+00 1.14067362689E+00 1.15608953963E+00 1.17055396151E+00 1.18394767375E+00 1.19614211579E+00 1.20699854406E+00 1.21636711363E+00 1.22408589606E+00 1.22997985868E+00 1.23385984615E+00 1.23552162559E+00 1.23474508317E+00 1.23129369245E+00 1.22491441533E+00 1.21533824364E+00 1.20228164470E+00 1.18544923477E+00 1.16453806929E+00 1.13924400146E+00 1.10927061615E+00 1.07434128048E+00 1.03421485279E+00 9.88705535456E-01 9.37707218076E-01 8.81222404127E-01 8.19395408628E-01 7.52548919476E-01 6.81222195334E-01 6.06208104708E-01 5.28584890547E-01 4.49737000572E-01 3.71357624951E-01 2.95423844861E-01 2.24133669319E-01 1.59792882793E-01 1.04638650235E-01 6.05861948115E-02 2.88842836414E-02 9.66407117610E-03 1.36302278828E-03 3.43420500523E-14 -2.52920657258E-17 -3.84790650834E-18 5.98559616558E-17 -4.93995688172E-17 6.51431738778E-17 -1.38804304952E-17 3.31746996256E-17 -3.19172922511E-17 -4.43648788464E-17 2.94659538982E-17 -2.53690254524E-17 -3.51691735849E-17 -3.89480787047E-18 3.02803653301E-17 2 Number of nonzero Dij 1 1 6.87860803710E+00 2 2 3.30043163920E+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 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 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 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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