Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 20 6 2004 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 10.00000000000 1.80000000000 -4.04621603862 3P 3 1 6.00 10.00000000000 2.20000000000 -2.47465849564 4S 4 0 2.00 10.00000000000 1.80000000000 -0.31006466240 3D 3 2 1.00 10.00000000000 2.40000000000 -0.24189779122 0 Version Number Sc Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 11.00000000000 Z valence -94.06448271068 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 849 Number of points in mesh 4 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 4S 0 2.00 3D 2 1.00 0.00000000000E+00 2.01765757524E-06 4.06980419085E-06 6.15702938885E-06 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6.51857387991E-01 6.74481038226E-01 6.97399909574E-01 7.20566430719E-01 7.43926872569E-01 7.67420931846E-01 7.90981312392E-01 8.14533308464E-01 8.37994396717E-01 8.61273843634E-01 8.84272337932E-01 9.06881658134E-01 9.28984388970E-01 9.50453701520E-01 9.71153216318E-01 9.90936971112E-01 1.00964952012E+00 1.02712619570E+00 1.04319357026E+00 1.05767016173E+00 1.07036743552E+00 1.08109116388E+00 1.08964321605E+00 1.09582386404E+00 1.09943470560E+00 1.10028232190E+00 1.09818280857E+00 1.09296734208E+00 1.08448896880E+00 1.07263083588E+00 1.05731611475E+00 1.03851990726E+00 1.01628346322E+00 9.90731083436E-01 9.62090125636E-01 9.30714577927E-01 8.97112705514E-01 8.61979315169E-01 8.26233205947E-01 7.91060384535E-01 7.57873640737E-01 7.21514717511E-01 6.82025515014E-01 6.39345516823E-01 5.93461049131E-01 5.44417114850E-01 4.92351400285E-01 4.37521154075E-01 3.80356347994E-01 3.21507423183E-01 2.61921490099E-01 2.02912772488E-01 1.46260515711E-01 9.42991231802E-02 5.00384568040E-02 1.72538812486E-02 8.89523053357E-04 -2.80404508257E-07 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 6 2 Beta L 593 0.00000000000E+00 1.95938392759E-17 -3.45787981593E-12 -3.18517255109E-12 -3.28050051958E-12 -3.34000693194E-12 -3.40324454572E-12 -3.46606364812E-12 -3.52861711961E-12 -3.59058013412E-12 -3.65166386074E-12 -3.71155895959E-12 -3.76988945077E-12 -3.82628505202E-12 -3.88032331805E-12 -3.93157754830E-12 -3.97951203580E-12 -4.02365370614E-12 -4.06337636934E-12 -4.09812065613E-12 -4.12717162454E-12 -4.14984528661E-12 -4.16536583437E-12 -4.17291296544E-12 -4.17157239856E-12 -4.16038223106E-12 -4.13838880321E-12 -4.10441285510E-12 -4.05733924109E-12 -3.99583456540E-12 -3.91859326291E-12 -3.82421417044E-12 -3.71106633028E-12 -3.57753874339E-12 -3.42190039106E-12 -3.24218557717E-12 -3.03647656222E-12 -2.80261628905E-12 -2.53817367739E-12 -2.24098833677E-12 -1.90811406289E-12 -1.53719506263E-12 -1.12486515159E-12 -6.68160046333E-13 -1.64122641080E-13 3.91772684390E-13 1.00214412043E-12 1.67187185967E-12 2.40475701200E-12 3.20559035774E-12 4.07921722143E-12 5.03046786792E-12 6.06497929520E-12 7.18861324066E-12 8.40739513299E-12 9.72815459753E-12 1.11568554101E-11 1.27021156610E-11 1.43705489474E-11 1.61713665982E-11 1.81128579843E-11 2.02040603978E-11 2.24550039779E-11 2.48765198874E-11 2.74788317242E-11 3.02744900889E-11 3.32753142640E-11 3.64942105118E-11 3.99457566381E-11 4.36443227352E-11 4.76052116703E-11 5.18452984993E-11 5.63820156920E-11 6.12331374939E-11 6.64189805628E-11 7.19603350446E-11 7.78781546167E-11 8.41958912374E-11 9.09384071376E-11 9.81312613704E-11 1.05801758661E-10 1.13979119391E-10 1.22693015178E-10 1.31976107218E-10 1.41864273110E-10 1.52389627041E-10 1.63596046830E-10 1.75516826421E-10 1.88200566942E-10 2.01689345239E-10 2.16030418449E-10 2.31276059229E-10 2.47476751943E-10 2.64690201122E-10 2.82974421081E-10 3.02393530810E-10 3.23010833176E-10 3.44898900372E-10 3.68127943910E-10 3.92779906863E-10 4.18931436131E-10 4.46672980802E-10 4.76093640674E-10 5.07292596147E-10 5.40366617355E-10 5.75427826229E-10 6.12586671491E-10 6.51961912290E-10 6.93683981226E-10 7.37879752184E-10 7.84695756854E-10 8.34272484119E-10 8.86774545833E-10 9.42359659995E-10 1.00120623179E-09 1.06349508268E-09 1.12941787410E-09 1.19918421370E-09 1.27300238897E-09 1.35110472176E-09 1.43372448610E-09 1.52111992684E-09 1.61355247727E-09 1.71130537618E-09 1.81466812366E-09 1.92396269087E-09 2.03950606804E-09 2.16165541214E-09 2.29076559560E-09 2.42723060800E-09 2.57144789386E-09 2.72385242609E-09 2.88489167398E-09 3.05503388648E-09 3.23479384319E-09 3.42469187932E-09 3.62527806193E-09 3.83715224841E-09 4.06092018099E-09 4.29724055853E-09 4.54679193117E-09 4.81030555673E-09 5.08854058920E-09 5.38229264167E-09 5.69241884905E-09 6.01980135123E-09 6.36538878924E-09 6.73015627189E-09 7.11516183022E-09 7.52149230203E-09 7.95030860025E-09 8.40283191031E-09 8.88034417742E-09 9.38419208943E-09 9.91581190103E-09 1.04766999016E-08 1.10684347963E-08 1.16926839950E-08 1.23512017008E-08 1.30458400970E-08 1.37785354098E-08 1.45513513770E-08 1.53664400896E-08 1.62260663874E-08 1.71326545837E-08 1.80886905489E-08 1.90968661421E-08 2.01599519129E-08 2.12809127155E-08 2.24628522747E-08 2.37090167289E-08 2.50228898986E-08 2.64080564213E-08 2.78683502860E-08 2.94077973525E-08 3.10306210008E-08 3.27412912340E-08 3.45444795906E-08 3.64451492758E-08 3.84485082920E-08 4.05600108358E-08 4.27854546207E-08 4.51309073826E-08 4.76027418164E-08 5.02077445364E-08 5.29529655708E-08 5.58458849680E-08 5.88943704476E-08 6.21066917741E-08 6.54915720200E-08 6.90581757346E-08 7.28161901111E-08 7.67757309761E-08 8.09475732391E-08 8.53429375167E-08 8.99737293967E-08 9.48524133912E-08 9.99921562030E-08 1.05406805825E-07 1.11110937617E-07 1.17119899239E-07 1.23449838827E-07 1.30117766494E-07 1.37141595733E-07 1.44540153331E-07 1.52333295052E-07 1.60541892097E-07 1.69187939540E-07 1.78294557369E-07 1.87886146956E-07 1.97988289324E-07 2.08628042793E-07 2.19833744662E-07 2.31635372582E-07 2.44064356650E-07 2.57153856659E-07 2.70938737110E-07 2.85455713491E-07 3.00743424381E-07 3.16842553355E-07 3.33795883873E-07 3.51648531339E-07 3.70447833549E-07 3.90243796364E-07 4.11088921689E-07 4.33038517775E-07 4.56150792567E-07 4.80486997279E-07 5.06111623013E-07 5.33092534955E-07 5.61501149758E-07 5.91412680404E-07 6.22906164690E-07 6.56064969091E-07 6.90976680201E-07 7.27733583786E-07 7.66432717838E-07 8.07176241988E-07 8.50071777159E-07 8.95232392094E-07 9.42777242109E-07 9.92831688180E-07 1.04552762824E-06 1.10100389776E-06 1.15940665340E-06 1.22088960299E-06 1.28561472971E-06 1.35375207054E-06 1.42548116842E-06 1.50099047309E-06 1.58047859822E-06 1.66415437584E-06 1.75223770544E-06 1.84495996271E-06 1.94256462968E-06 2.04530797050E-06 2.15345960741E-06 2.26730337738E-06 2.38713784332E-06 2.51327739583E-06 2.64605262797E-06 2.78581167648E-06 2.93292079775E-06 3.08776533221E-06 3.25075095587E-06 3.42230455190E-06 3.60287502344E-06 3.79293532403E-06 3.99298269674E-06 4.20354058474E-06 4.42515970279E-06 4.65841979142E-06 4.90393063894E-06 5.16233411331E-06 5.43430560434E-06 5.72055582357E-06 6.02183257508E-06 6.33892291578E-06 6.67265484635E-06 7.02389992376E-06 7.39357496480E-06 7.78264497619E-06 8.19212521209E-06 8.62308416030E-06 9.07664594868E-06 9.55399376022E-06 1.00563721236E-05 1.05850911368E-05 1.11415290789E-05 1.17271361599E-05 1.23434385278E-05 1.29920419752E-05 1.36746362070E-05 1.43929991530E-05 1.51490015852E-05 1.59446120969E-05 1.67819019827E-05 1.76630506498E-05 1.85903514175E-05 1.95662174196E-05 2.05931873544E-05 2.16739331920E-05 2.28112655419E-05 2.40081423072E-05 2.52676756508E-05 2.65931401284E-05 2.79879806593E-05 2.94558233047E-05 3.10004816754E-05 3.26259694504E-05 3.43365094279E-05 3.61365444427E-05 3.80307494402E-05 4.00240428632E-05 4.21216000297E-05 4.43288657841E-05 4.66515690338E-05 4.90957375817E-05 5.16677131050E-05 5.43741681903E-05 5.72221230452E-05 6.02189637621E-05 6.33724616660E-05 6.66907925604E-05 7.01825587104E-05 7.38568098672E-05 7.77230682260E-05 8.17913510483E-05 8.60721977393E-05 9.05766965258E-05 9.53165126567E-05 1.00303919351E-04 1.05551827949E-04 1.11073822429E-04 1.16884193415E-04 1.22997975081E-04 1.29430984167E-04 1.36199859661E-04 1.43322106512E-04 1.50816139564E-04 1.58701331502E-04 1.66998061961E-04 1.75727770115E-04 1.84913008821E-04 1.94577503857E-04 2.04746211679E-04 2.15445387635E-04 2.26702648476E-04 2.38547045593E-04 2.51009138628E-04 2.64121072838E-04 2.77916661936E-04 2.92431473456E-04 3.07702919577E-04 3.23770352768E-04 3.40675164999E-04 3.58460893982E-04 3.77173332705E-04 3.96860646354E-04 4.17573494654E-04 4.39365159165E-04 4.62291679654E-04 4.86411994600E-04 5.11788091406E-04 5.38485162332E-04 5.66571767656E-04 5.96120012982E-04 6.27205724941E-04 6.59908647135E-04 6.94312637003E-04 7.30505879358E-04 7.68581105447E-04 8.08635826261E-04 8.50772577144E-04 8.95099172934E-04 9.41728978085E-04 9.90781189813E-04 1.04238113279E-03 1.09666057482E-03 1.15375804902E-03 1.21381920274E-03 1.27699715278E-03 1.34345286951E-03 1.41335557026E-03 1.48688313521E-03 1.56422255192E-03 1.64557036513E-03 1.73113316525E-03 1.82112809014E-03 1.91578335695E-03 2.01533881606E-03 2.12004653621E-03 2.23017141295E-03 2.34599181175E-03 2.46780023853E-03 2.59590404272E-03 2.73062615799E-03 2.87230586995E-03 3.02129963243E-03 3.17798191009E-03 3.34274606981E-03 3.51600531000E-03 3.69819363414E-03 3.88976687155E-03 4.09120373875E-03 4.30300696678E-03 4.52570445382E-03 4.75985049825E-03 5.00602706917E-03 5.26484514203E-03 5.53694609323E-03 5.82300315717E-03 6.12372294767E-03 6.43984704591E-03 6.77215366121E-03 7.12145935772E-03 7.48862086448E-03 7.87453695295E-03 8.28015040215E-03 8.70645004372E-03 9.15447288677E-03 9.62530634146E-03 1.01200905194E-02 1.06400206397E-02 1.11863495124E-02 1.17603901501E-02 1.23635184337E-02 1.29971759302E-02 1.36628727713E-02 1.43621906715E-02 1.50967860258E-02 1.58683931399E-02 1.66788275538E-02 1.75299894849E-02 1.84238673808E-02 1.93625415832E-02 2.03481881034E-02 2.13830825088E-02 2.24696039206E-02 2.36102391112E-02 2.48075867188E-02 2.60643615484E-02 2.73833989802E-02 2.87676594650E-02 3.02202330948E-02 3.17443442746E-02 3.33433564264E-02 3.50207767800E-02 3.67802611891E-02 3.86256189861E-02 4.05608178466E-02 4.25899886481E-02 4.47174303027E-02 4.69476145507E-02 4.92851906539E-02 5.17349900139E-02 5.43020306293E-02 5.69915213895E-02 5.98088661467E-02 6.27596675427E-02 6.58497304971E-02 6.90850653655E-02 7.24718906502E-02 7.60166352210E-02 7.97259399962E-02 8.36066589473E-02 8.76658593974E-02 9.19108215009E-02 9.63490367731E-02 1.00988205608E-01 1.05836233619E-01 1.10901226704E-01 1.16191484657E-01 1.21715493203E-01 1.27481914327E-01 1.33499574521E-01 1.39777451158E-01 1.46324656231E-01 1.53150417848E-01 1.60264058641E-01 1.67674971428E-01 1.75392591272E-01 1.83426364221E-01 1.91785711880E-01 2.00479992026E-01 2.09518454380E-01 2.18910191742E-01 2.28664085537E-01 2.38788745955E-01 2.49292445689E-01 2.60183047434E-01 2.71467924097E-01 2.83153871880E-01 2.95247015126E-01 3.07752703049E-01 3.20675397412E-01 3.34018550799E-01 3.47784475204E-01 3.61974199955E-01 3.76587319113E-01 3.91621827249E-01 4.07073943774E-01 4.22937924802E-01 4.39205862860E-01 4.55867473395E-01 4.72909868639E-01 4.90317317883E-01 5.08070994911E-01 5.26148711866E-01 5.44524640589E-01 5.63169020967E-01 5.82047857750E-01 6.01122605743E-01 6.20349845259E-01 6.39680948584E-01 6.59061739334E-01 6.78432146987E-01 6.97725858514E-01 7.16869970757E-01 7.35784646219E-01 7.54382777157E-01 7.72569661781E-01 7.90242698810E-01 8.07291105668E-01 8.23595668227E-01 8.39028529029E-01 8.53453023926E-01 8.66723576045E-01 8.78685659245E-01 8.89175842347E-01 8.98021928819E-01 9.05043205845E-01 9.10050820162E-01 9.12848297879E-01 9.13232227866E-01 9.10993130139E-01 9.05916530907E-01 8.97784269473E-01 8.86376061578E-01 8.71471347288E-01 8.52851450891E-01 8.30302083444E-01 8.03616217520E-01 7.72597366492E-01 7.37063298868E-01 6.96850220078E-01 6.51817451361E-01 6.01852635822E-01 5.46877497323E-01 4.86854176371E-01 4.21792160184E-01 3.51755819603E-01 2.76872554986E-01 1.97341544095E-01 1.13443069653E-01 2.55483877878E-02 -6.58699227401E-02 -1.60227217856E-01 -2.56815769895E-01 -3.54793632033E-01 -4.53173588742E-01 -5.50812452965E-01 -6.46401035395E-01 -7.38455191025E-01 -8.25308438473E-01 -9.05106755876E-01 -9.75806279699E-01 -1.03517477680E+00 -1.08079792202E+00 -1.11018449077E+00 -1.12763934081E+00 -1.13186488122E+00 -1.12180200856E+00 -1.09654463343E+00 -1.05541871109E+00 -9.98063941078E-01 -9.24550584459E-01 -8.35507678590E-01 -7.32297338214E-01 -6.17214776903E-01 -4.93750959291E-01 -3.66902199824E-01 -2.43562502573E-01 -1.33010568091E-01 -4.72985825880E-02 -3.75793050907E-03 3.97706668389E-04 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 4.20782959118E-01 1 2 9.42296759393E-01 2 2 2.67968533806E+00 3 3 1.92406191039E+01 3 4 -2.75717381725E+01 4 4 3.92871415665E+01 5 5 9.43021102660E+01 5 6 1.16563590223E+02 6 6 1.44144925341E+02 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.20000000000E+00 2 1.20000000000E+00 3 1.20000000000E+00 4 1.20000000000E+00 5 1.20000000000E+00 1 1 0 i j (l(j)) -8.21561453683E-02 Q_int 0.00000000000E+00 -1.39380257059E-11 -5.67091797803E-11 -1.29792258519E-10 -2.34725330590E-10 -3.73107922320E-10 -5.46603280745E-10 -7.56940717155E-10 -1.00591803394E-09 -1.29540403769E-09 -1.62734114145E-09 -2.00374805947E-09 -2.42672259741E-09 -2.89844454157E-09 -3.42117865047E-09 -3.99727775240E-09 -4.62918595263E-09 -5.31944195418E-09 -6.07068249594E-09 -6.88564591250E-09 -7.76717581961E-09 -8.71822493004E-09 -9.74185900398E-09 -1.08412609390E-08 -1.20197350044E-08 -1.32807112246E-08 -1.46277499172E-08 -1.60645463914E-08 -1.75949358111E-08 -1.92228982298E-08 -2.09525638030E-08 -2.27882181830E-08 -2.47343081048E-08 -2.67954471670E-08 -2.89764218175E-08 -3.12821975479E-08 -3.37179253068E-08 -3.62889481378E-08 -3.90008080501E-08 -4.18592531313E-08 -4.48702449085E-08 -4.80399659689E-08 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