Generated using Vanderbilt code, version 7 3 4 Author: unknown Generation date: 2 1 2006 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.40000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 0.90000000000 1.80000000000 -4.43071564380 2P 2 1 6.00 0.90000000000 1.80000000000 -2.36633282993 3S 3 0 0.50 0.90000000000 1.80000000000 -0.37667533485 0 Version Number Na Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 9.00000000000 Z valence -95.90191870323 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 819 Number of points in mesh 3 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 6.00 3S 0 1.00 0.00000000000E+00 5.20186466933E-09 1.05354151697E-08 1.60039851438E-08 2.16109926260E-08 2.73599421783E-08 3.32544270814E-08 3.92981315803E-08 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1.11032698108E-07 1.19581438918E-07 1.28793108949E-07 1.38719989880E-07 1.49417098772E-07 1.60944758387E-07 1.73367342468E-07 1.86754548097E-07 2.01181402156E-07 2.16728767853E-07 2.33484068676E-07 2.51540816711E-07 2.71000834016E-07 2.91972611222E-07 3.14574665050E-07 3.38933082453E-07 3.65184854510E-07 3.93477530877E-07 4.23969358568E-07 4.56832033516E-07 4.92249804708E-07 5.30421462501E-07 5.71561661083E-07 6.15900747516E-07 6.63688325673E-07 7.15192618671E-07 7.70702532731E-07 8.30530248699E-07 8.95011180359E-07 9.64508339447E-07 1.03941124499E-06 1.12014088079E-06 1.20715115323E-06 1.30092954941E-06 1.40200425665E-06 1.51094179952E-06 1.62835480074E-06 1.75490262150E-06 1.89129514936E-06 2.03829971967E-06 2.19674109823E-06 2.36750910484E-06 2.55156361802E-06 2.74993654431E-06 2.96374344168E-06 3.19418392747E-06 3.44255231668E-06 3.71024266063E-06 3.99875755643E-06 4.30971741387E-06 4.64486688718E-06 5.00608709823E-06 5.39540552979E-06 5.81500635150E-06 6.26724383474E-06 6.75465590327E-06 7.27997501260E-06 7.84614951170E-06 8.45635185403E-06 9.11400582641E-06 9.82279663173E-06 1.05866976624E-05 1.14099901203E-05 1.22972854268E-05 1.32535560938E-05 1.42841560465E-05 1.53948565633E-05 1.65918761309E-05 1.78819113808E-05 1.92721831495E-05 2.07704658467E-05 2.23851375957E-05 2.41252261086E-05 2.60004521828E-05 2.80212943708E-05 3.01990352494E-05 3.25458320103E-05 3.50747784937E-05 3.77999785309E-05 4.07366265638E-05 4.39010837847E-05 4.73109747519E-05 5.09852809462E-05 5.49444410167E-05 5.92104697683E-05 6.38070709472E-05 6.87597688848E-05 7.40960470389E-05 7.98454932544E-05 8.60399683898E-05 9.27137650492E-05 9.99038014290E-05 1.07649817720E-04 1.15994582101E-04 1.24984130005E-04 1.34667996706E-04 1.45099489534E-04 1.56335961995E-04 1.68439119163E-04 1.81475345362E-04 1.95516040838E-04 2.10638000956E-04 2.26923814850E-04 2.44462280641E-04 2.63348878892E-04 2.83686241352E-04 3.05584686313E-04 3.29162766845E-04 3.54547866928E-04 3.81876845492E-04 4.11296699665E-04 4.42965295484E-04 4.77052140968E-04 5.13739195224E-04 5.53221752652E-04 5.95709360228E-04 6.41426810656E-04 6.90615184090E-04 7.43532948840E-04 8.00457159715E-04 8.61684664937E-04 9.27533448935E-04 9.98344000607E-04 1.07448076582E-03 1.15633370598E-03 1.24431987214E-03 1.33888512530E-03 1.44050587096E-03 1.54969091087E-03 1.66698336501E-03 1.79296262818E-03 1.92824643654E-03 2.07349297399E-03 2.22940301929E-03 2.39672217978E-03 2.57624307997E-03 2.76880765111E-03 2.97530935551E-03 3.19669539770E-03 3.43396892022E-03 3.68819106025E-03 3.96048291703E-03 4.25202736890E-03 4.56407063711E-03 4.89792360711E-03 5.25496281074E-03 5.63663095524E-03 6.04443699339E-03 6.47995552053E-03 6.94482554347E-03 7.44074822556E-03 7.96948380555E-03 8.53284718239E-03 9.13270218316E-03 9.77095425879E-03 1.04495412570E-02 1.11704221683E-02 1.19355633867E-02 1.27469222420E-02 1.36064273846E-02 1.45159556329E-02 1.54773047543E-02 1.64921618296E-02 1.75620664414E-02 1.86883683172E-02 1.98721785577E-02 2.11143139634E-02 2.24152335492E-02 2.37749665626E-02 2.51930312174E-02 2.66683430038E-02 2.81991121950E-02 2.97827290846E-02 3.14156365098E-02 3.30931885476E-02 3.48094946713E-02 3.65572485930E-02 3.83275413205E-02 4.01096578845E-02 4.18908577155E-02 4.36561388117E-02 4.53879862910E-02 4.70661065959E-02 4.86671489088E-02 5.01644168313E-02 5.15275734220E-02 5.27223448317E-02 5.37102285805E-02 5.44482142190E-02 5.48885265667E-02 5.49784029984E-02 5.46599202184E-02 5.38698871412E-02 5.25398255614E-02 5.05960624788E-02 4.79599626648E-02 4.45483341688E-02 4.02740436775E-02 3.50468833000E-02 2.87747351662E-02 2.13650833689E-02 1.27269276109E-02 2.77315438351E-03 -8.57657727851E-03 -2.13923794531E-02 -3.57300572488E-02 -5.16263660078E-02 -6.90935742731E-02 -8.81133241133E-02 -1.08629807762E-01 -1.30542319473E-01 -1.53697290644E-01 -1.77879981571E-01 -2.02806082383E-01 -2.28113573385E-01 -2.53355309633E-01 -2.77992928157E-01 -3.01392824878E-01 -3.22825109915E-01 -3.41466614915E-01 -3.56409184808E-01 -3.66674618042E-01 -3.71237700521E-01 -3.69058773989E-01 -3.59127140347E-01 -3.40516275181E-01 -3.12451229643E-01 -2.74387657537E-01 -2.26100519057E-01 -1.67778587959E-01 -1.00118340279E-01 -2.44075841755E-02 5.74146774413E-02 1.42740025498E-01 2.28336424505E-01 3.10484408943E-01 3.85232360253E-01 4.48798537730E-01 4.98140549340E-01 5.31696497517E-01 5.50271497492E-01 5.57993094799E-01 5.63183470214E-01 5.78890687216E-01 6.22685766404E-01 7.15178392215E-01 8.76565921982E-01 1.12048631558E+00 1.44465350349E+00 1.81851130804E+00 2.16998437588E+00 2.37728327549E+00 2.27909930393E+00 1.73551937714E+00 7.87346142582E-01 5.07266518181E-02 -4.00033813982E-03 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 9 Number of nonzero Dij 1 1 -4.35253865882E+00 1 2 1.62822520778E+00 2 2 3.10218038918E+00 3 3 6.19645416276E+00 3 4 -1.75931046641E+01 4 4 3.80112873982E+01 5 5 1.12490328442E+01 5 6 4.41650115860E+00 6 6 1.31800199447E+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 4 9.00000000000E-01 5 9.00000000000E-01 1 1 0 i j (l(j)) 1.04665919417E+00 Q_int 0.00000000000E+00 3.04444043205E-16 1.24879942800E-15 2.88167939490E-15 5.25458972597E-15 8.42208717678E-15 1.24419462879E-14 1.73753350116E-14 2.32869996134E-14 3.02454593289E-14 3.83232112852E-14 4.75969462196E-14 5.81477755548E-14 7.00614704240E-14 8.34287132625E-14 9.83453626211E-14 1.14912731885E-13 1.33237882620E-13 1.53433933308E-13 1.75620384264E-13 1.99923459571E-13 2.26476466935E-13 2.55420176352E-13 2.86903218597E-13 3.21082504541E-13 3.58123666378E-13 3.98201521900E-13 4.41500563005E-13 4.88215469699E-13 5.38551650910E-13 5.92725813486E-13 6.50966560863E-13 7.13515022897E-13 7.80625518515E-13 8.52566252833E-13 9.29620050568E-13 1.01208512758E-12 1.10027590254E-12 1.19452385075E-12 1.29517840241E-12 1.40260788742E-12 1.51720052933E-12 1.63936549085E-12 1.76953397360E-12 1.90816037495E-12 2.05572350479E-12 2.21272786541E-12 2.37970499779E-12 2.55721489746E-12 2.74584750396E-12 2.94622426717E-12 3.15899979496E-12 3.38486358600E-12 3.62454185226E-12 3.87879943586E-12 4.14844182497E-12 4.43431727410E-12 4.73731903389E-12 5.05838769621E-12 5.39851366049E-12 5.75873972748E-12 6.14016382695E-12 6.54394188636E-12 6.97129084763E-12 7.42349183970E-12 7.90189351484E-12 8.40791555723E-12 8.94305237251E-12 9.50887696778E-12 1.01070450318E-11 1.07392992254E-11 1.14074736937E-11 1.21134988105E-11 1.28594061674E-11 1.36473338202E-11 1.44795318060E-11 1.53583679440E-11 1.62863339358E-11 1.72660517797E-11 1.83002805158E-11 1.93919233180E-11 2.05440349517E-11 2.17598296156E-11 2.30426891875E-11 2.43961718935E-11 2.58240214253E-11 2.73301765256E-11 2.89187810673E-11 3.05941946511E-11 3.23610037495E-11 3.42240334229E-11 3.61883596395E-11 3.82593222289E-11 4.04425385016E-11 4.27439175700E-11 4.51696754048E-11 4.77263506672E-11 5.04208213542E-11 5.32603223003E-11 5.62524635793E-11 5.94052498521E-11 6.27271007092E-11 6.62268720590E-11 6.99138786159E-11 7.37979175439E-11 7.78892933158E-11 8.21988438499E-11 8.67379679903E-11 9.15186543989E-11 9.65535119324E-11 1.01855801581E-10 1.07439470044E-10 1.13319185041E-10 1.19510372421E-10 1.26029255195E-10 1.32892894560E-10 1.40119233040E-10 1.47727139837E-10 1.55736458515E-10 1.64168057131E-10 1.73043880940E-10 1.82387007811E-10 1.92221706484E-10 2.02573497822E-10 2.13469219207E-10 2.24937092241E-10 2.37006793928E-10 2.49709531505E-10 2.63078121119E-10 2.77147070546E-10 2.91952666146E-10 3.07533064295E-10 3.23928387504E-10 3.41180825473E-10 3.59334741330E-10 3.78436783332E-10 3.98536002288E-10 4.19683975019E-10 4.41934934151E-10 4.65345904567E-10 4.89976846865E-10 5.15890808184E-10 5.43154080759E-10 5.71836368624E-10 6.02010962863E-10 6.33754925860E-10 6.67149284999E-10 7.02279236310E-10 7.39234358556E-10 7.78108838318E-10 8.19001706618E-10 8.62017087688E-10 9.07264460509E-10 9.54858933761E-10 1.00492153488E-09 1.05757951397E-09 1.11296666324E-09 1.17122365295E-09 1.23249838444E-09 1.29694636142E-09 1.36473108020E-09 1.43602443999E-09 1.51100717424E-09 1.58986930411E-09 1.67281061519E-09 1.76004115871E-09 1.85178177840E-09 1.94826466445E-09 2.04973393582E-09 2.15644625250E-09 2.26867145906E-09 2.38669326135E-09 2.51080993779E-09 2.64133508723E-09 2.77859841512E-09 2.92294656003E-09 3.07474396255E-09 3.23437377878E-09 3.40223884064E-09 3.57876266548E-09 3.76439051743E-09 3.95959052320E-09 4.16485484516E-09 4.38070091448E-09 4.60767272761E-09 4.84634220924E-09 5.09731064512E-09 5.36121018838E-09 5.63870544315E-09 5.93049512937E-09 6.23731383292E-09 6.55993384565E-09 6.89916709961E-09 7.25586720062E-09 7.63093156605E-09 8.02530367224E-09 8.43997541722E-09 8.87598960458E-09 9.33444255466E-09 9.81648684979E-09 1.03233342202E-08 1.08562585778E-08 1.14165992061E-08 1.20057641127E-08 1.26252335551E-08 1.32765637458E-08 1.39613907485E-08 1.46814345738E-08 1.54385034845E-08 1.62344985225E-08 1.70714182672E-08 1.79513638380E-08 1.88765441535E-08 1.98492814605E-08 2.08720171459E-08 2.19473178476E-08 2.30778818780E-08 2.42665459768E-08 2.55162924110E-08 2.68302564381E-08 2.82117341521E-08 2.96641907322E-08 3.11912691143E-08 3.27967991072E-08 3.44848069758E-08 3.62595255166E-08 3.81254046491E-08 4.00871225506E-08 4.21495973616E-08 4.43179994922E-08 4.65977645589E-08 4.89946069846E-08 5.15145342966E-08 5.41638621571E-08 5.69492301652E-08 5.98776184682E-08 6.29563652254E-08 6.61931849668E-08 6.95961878940E-08 7.31739001698E-08 7.69352852485E-08 8.08897663006E-08 8.50472497862E-08 8.94181502375E-08 9.40134163131E-08 9.88445581862E-08 1.03923676339E-07 1.09263491833E-07 1.14877378130E-07 1.20779394546E-07 1.26984321424E-07 1.33507697099E-07 1.40365856774E-07 1.47575973377E-07 1.55156100516E-07 1.63125217642E-07 1.71503277519E-07 1.80311256135E-07 1.89571205170E-07 1.99306307149E-07 2.09540933434E-07 2.20300705178E-07 2.31612557411E-07 2.43504806414E-07 2.56007220536E-07 2.69151094655E-07 2.82969328454E-07 2.97496508700E-07 3.12768995759E-07 3.28825014530E-07 3.45704750055E-07 3.63450448021E-07 3.82106520425E-07 4.01719656642E-07 4.22338940207E-07 4.44015971569E-07 4.66804997146E-07 4.90763044994E-07 5.15950067438E-07 5.42429091005E-07 5.70266374060E-07 5.99531572506E-07 6.30297913999E-07 6.62642381077E-07 6.96645903694E-07 7.32393561616E-07 7.69974797198E-07 8.09483639068E-07 8.51018937285E-07 8.94684610549E-07 9.40589906087E-07 9.88849672863E-07 1.03958464880E-06 1.09292176274E-06 1.14899445182E-06 1.20794299525E-06 1.26991486507E-06 1.33506509496E-06 1.40355666797E-06 1.47556092405E-06 1.55125798861E-06 1.63083722293E-06 1.71449769768E-06 1.80244869081E-06 1.89491021086E-06 1.99211354716E-06 2.09430184820E-06 2.20173072973E-06 2.31466891392E-06 2.43339890139E-06 2.55821767767E-06 2.68943745587E-06 2.82738645739E-06 2.97240973275E-06 3.12487002443E-06 3.28514867395E-06 3.45364657552E-06 3.63078517851E-06 3.81700754135E-06 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