Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 10 6 2004 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 10.00000000000 1.50000000000 -0.69372929014 2P 2 1 1.00 10.00000000000 1.53000000000 -0.26523681912 0 Version Number B Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 3.00000000000 Z valence -5.68850587423 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 781 Number of points in mesh 2 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 1.00 0.00000000000E+00 3.06507791728E-06 6.18166854669E-06 9.35063762790E-06 1.25728654505E-05 1.58492470984E-05 1.91806926988E-05 2.25681276746E-05 2.60124930018E-05 2.95147454706E-05 3.30758579515E-05 3.66968196654E-05 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2.37847570859E-05 2.47027283850E-05 2.56539466595E-05 2.66395390914E-05 2.76607935318E-05 2.87188322328E-05 2.98150444755E-05 3.09507528956E-05 3.21272097244E-05 3.33460807957E-05 3.46085348497E-05 3.59163770050E-05 3.72710094350E-05 3.86741016203E-05 4.01273624635E-05 4.16325312654E-05 4.31914104798E-05 4.48057963961E-05 4.64778094212E-05 4.82091827259E-05 5.00021482427E-05 5.18588456552E-05 5.37814507529E-05 5.57721418719E-05 5.78335013234E-05 5.99678072627E-05 6.21775243107E-05 6.44655615932E-05 6.68342563969E-05 6.92866316081E-05 7.18255841904E-05 7.44539191336E-05 7.71749882600E-05 7.99917208285E-05 8.29076188173E-05 8.59260410845E-05 8.90504711609E-05 9.22846504790E-05 9.56322983304E-05 9.90973935584E-05 1.02683922494E-04 1.06396033089E-04 1.10238225994E-04 1.14214708342E-04 1.18330338830E-04 1.22589829564E-04 1.26998083838E-04 1.31560235620E-04 1.36281624382E-04 1.41167695079E-04 1.46224071401E-04 1.51456706994E-04 1.56871439784E-04 1.62474856771E-04 1.68273109047E-04 1.74273081867E-04 1.80481626132E-04 1.86905949137E-04 1.93553338284E-04 2.00431591353E-04 2.07548557913E-04 2.14912339176E-04 2.22531609054E-04 2.30414855825E-04 2.38571314593E-04 2.47010291517E-04 2.55741458004E-04 2.64774790048E-04 2.74120708883E-04 2.83789804972E-04 2.93793278913E-04 3.04142432514E-04 3.14849164053E-04 3.25925754629E-04 3.37384655958E-04 3.49239276251E-04 3.61502763431E-04 3.74189408214E-04 3.87313448299E-04 4.00890046438E-04 4.14934419580E-04 4.29462742725E-04 4.44491476681E-04 4.60037699100E-04 4.76119106557E-04 4.92753970526E-04 5.09961136518E-04 5.27760231056E-04 5.46171346370E-04 5.65215484390E-04 5.84914107617E-04 6.05289693788E-04 6.26365248748E-04 6.48164540787E-04 6.70712523399E-04 6.94034487077E-04 7.18156845882E-04 7.43107020692E-04 7.68913073715E-04 7.95604283249E-04 8.23210741669E-04 8.51763600978E-04 8.81295271911E-04 9.11838867921E-04 9.43429000166E-04 9.76101269984E-04 1.00989253099E-03 1.04484084991E-03 1.08098566875E-03 1.11836762156E-03 1.15702891500E-03 1.19701307825E-03 1.23836497276E-03 1.28113134569E-03 1.32536018249E-03 1.37110124239E-03 1.41840597124E-03 1.46732751131E-03 1.51792094196E-03 1.57024295384E-03 1.62435241947E-03 1.68031002547E-03 1.73817865469E-03 1.79802310899E-03 1.85991071872E-03 1.92391076578E-03 1.99009497449E-03 2.05853767325E-03 2.12931539855E-03 2.20250758816E-03 2.27819612019E-03 2.35646577865E-03 2.43740415502E-03 2.52110186044E-03 2.60765242695E-03 2.69715292633E-03 2.78970306850E-03 2.88540650694E-03 2.98437027640E-03 3.08670470665E-03 3.19252428603E-03 3.30194706665E-03 3.41509525801E-03 3.53209497279E-03 3.65307704512E-03 3.77817593810E-03 3.90753160162E-03 4.04128785280E-03 4.17959400962E-03 4.32260380678E-03 4.47047681494E-03 4.62337750351E-03 4.78147586032E-03 4.94494811430E-03 5.11397580311E-03 5.28874683176E-03 5.46945562931E-03 5.65630273350E-03 5.84949582936E-03 6.04924924219E-03 6.25578469723E-03 6.46933143373E-03 6.69012602694E-03 6.91841339898E-03 7.15444646033E-03 7.39848660823E-03 7.65080410179E-03 7.91167795893E-03 8.18139708510E-03 8.46025944123E-03 8.74857334897E-03 9.04665717533E-03 9.35484028936E-03 9.67346254761E-03 1.00028755260E-02 1.03434424489E-02 1.06955384695E-02 1.10595514689E-02 1.14358820748E-02 1.18249442159E-02 1.22271657427E-02 1.26429886680E-02 1.30728693270E-02 1.35172797690E-02 1.39767072383E-02 1.44516551456E-02 1.49426439256E-02 1.54502106250E-02 1.59749104545E-02 1.65173167674E-02 1.70780218793E-02 1.76576374220E-02 1.82567953894E-02 1.88761482895E-02 1.95163701705E-02 2.01781571711E-02 2.08622280520E-02 2.15693252626E-02 2.23002152169E-02 2.30556897842E-02 2.38365659186E-02 2.46436876850E-02 2.54779262421E-02 2.63401811584E-02 2.72313808431E-02 2.81524838363E-02 2.91044796968E-02 3.00883893788E-02 3.11052670754E-02 3.21562005382E-02 3.32423121993E-02 3.43647605507E-02 3.55247407361E-02 3.67234859711E-02 3.79622684495E-02 3.92424006685E-02 4.05652364469E-02 4.19321720985E-02 4.33446478872E-02 4.48041486905E-02 4.63122062374E-02 4.78703992460E-02 4.94803557300E-02 5.11437536263E-02 5.28623226486E-02 5.46378454114E-02 5.64721588746E-02 5.83671557570E-02 6.03247861919E-02 6.23470589160E-02 6.44360429889E-02 6.65938689685E-02 6.88227308794E-02 7.11248875893E-02 7.35026639504E-02 7.59584530954E-02 7.84947172418E-02 8.11139899203E-02 8.38188769805E-02 8.66120586807E-02 8.94962905636E-02 9.24744059326E-02 9.55493163830E-02 9.87240138735E-02 1.02001572549E-01 1.05385149060E-01 1.08877985209E-01 1.12483408488E-01 1.16204833970E-01 1.20045764903E-01 1.24009794642E-01 1.28100607045E-01 1.32321978240E-01 1.36677776806E-01 1.41171964985E-01 1.45808599424E-01 1.50591831384E-01 1.55525907681E-01 1.60615170047E-01 1.65864056198E-01 1.71277098875E-01 1.76858925856E-01 1.82614259015E-01 1.88547913925E-01 1.94664798095E-01 2.00969909932E-01 2.07468336368E-01 2.14165251460E-01 2.21065912841E-01 2.28175659287E-01 2.35499907068E-01 2.43044145700E-01 2.50813933704E-01 2.58814893100E-01 2.67052703996E-01 2.75533097685E-01 2.84261849812E-01 2.93244772116E-01 3.02487704094E-01 3.11996502357E-01 3.21777031152E-01 3.31835149623E-01 3.42176700008E-01 3.52807492560E-01 3.63733291601E-01 3.74959798258E-01 3.86492632595E-01 3.98337314905E-01 4.10499243878E-01 4.22983674780E-01 4.35795694759E-01 4.48940196327E-01 4.62421850049E-01 4.76245073114E-01 4.90413997760E-01 5.04932436232E-01 5.19803843452E-01 5.35031277297E-01 5.50617356432E-01 5.66564214704E-01 5.82873453359E-01 5.99546089469E-01 6.16582502172E-01 6.33982373774E-01 6.51744630338E-01 6.69867375117E-01 6.88347821546E-01 7.07182220291E-01 7.26365783264E-01 7.45892603735E-01 7.65755571335E-01 7.85946284487E-01 8.06454956865E-01 8.27270320564E-01 8.48379524865E-01 8.69768029845E-01 8.91419497011E-01 9.13315673742E-01 9.35436275606E-01 9.57758862825E-01 9.80258713687E-01 1.00290869423E+00 1.02567912368E+00 1.04853763789E+00 1.07144904933E+00 1.09437520429E+00 1.11727483982E+00 1.14010343834E+00 1.16281308216E+00 1.18535230929E+00 1.20766596945E+00 1.22969508443E+00 1.25137671069E+00 1.27264380847E+00 1.29342511744E+00 1.31364504118E+00 1.33322354220E+00 1.35207605042E+00 1.37011338630E+00 1.38724170300E+00 1.40336244845E+00 1.41837235315E+00 1.43216344428E+00 1.44462309294E+00 1.45563409607E+00 1.46507480055E+00 1.47281927060E+00 1.47873750829E+00 1.48269572900E+00 1.48455670083E+00 1.48418015272E+00 1.48142326035E+00 1.47614121478E+00 1.46818788605E+00 1.45741658529E+00 1.44368093990E+00 1.42683588764E+00 1.40673880268E+00 1.38325076288E+00 1.35623797209E+00 1.32557334777E+00 1.29113828997E+00 1.25282464203E+00 1.21053686258E+00 1.16419442007E+00 1.11373443087E+00 1.05911455536E+00 1.00031617556E+00 9.37347869518E-01 8.70249212051E-01 7.99094919042E-01 7.23999367060E-01 6.45121515407E-01 5.62670261389E-01 4.76910267775E-01 3.88168296756E-01 2.96840100253E-01 2.03397908770E-01 1.08398582016E-01 1.24924745730E-02 -8.35669046296E-02 -1.78912368455E-01 -2.72551567524E-01 -3.63354453073E-01 -4.50039569951E-01 -5.31159061883E-01 -6.05082248648E-01 -6.69977629831E-01 -7.23793156060E-01 -7.64234595901E-01 -7.88940837297E-01 -8.09384837680E-01 -8.25441652587E-01 -8.36368163649E-01 -8.41567644880E-01 -8.40588591341E-01 -8.33116217894E-01 -8.18965977617E-01 -7.98076962721E-01 -7.70508932456E-01 -7.36441366765E-01 -6.96175029927E-01 -6.50136582748E-01 -5.98883936997E-01 -5.43115446605E-01 -4.83677738425E-01 -4.21577967505E-01 -3.57992267633E-01 -2.94278961852E-01 -2.31985181148E-01 -1.72858269906E-01 -1.18847474549E-01 -7.21096961027E-02 -3.50051462030E-02 -1.00646118069E-02 -2.46007939592E-04 2.98291084362E-05 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 6 Number of nonzero Dij 1 1 -7.86069137361E+00 1 2 8.28980241295E+00 2 2 -3.29940262771E+00 3 3 2.33064338242E+00 3 4 -7.15292419641E+00 4 4 2.14579671575E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.10000000000E+00 2 1.10000000000E+00 3 1.10000000000E+00 1 1 0 i j (l(j)) -8.88505152546E-01 Q_int 0.00000000000E+00 -2.01585303243E-10 -8.19949788026E-10 -1.87610992677E-09 -3.39191033787E-09 -5.39005380179E-09 -7.89413232721E-09 -1.09286593035E-08 -1.45191027768E-08 -1.86919198882E-08 -2.34745925145E-08 -2.88956641521E-08 -3.49847780880E-08 -4.17727169002E-08 -4.92914433352E-08 -5.75741426093E-08 -6.66552661811E-08 -7.65705770480E-08 -8.73571966180E-08 -9.90536532100E-08 -1.11699932240E-07 -1.25337528151E-07 -1.40009498143E-07 -1.55760517771E-07 -1.72636938471E-07 -1.90686847077E-07 -2.09960127407E-07 -2.30508523977E-07 -2.52385707927E-07 -2.75647345227E-07 -3.00351167239E-07 -3.26557043731E-07 -3.54327058407E-07 -3.83725587052E-07 -4.14819378378E-07 -4.47677637663E-07 -4.82372113275E-07 -5.18977186194E-07 -5.57569962609E-07 -5.98230369725E-07 -6.41041254867E-07 -6.86088487998E-07 -7.33461067785E-07 -7.83251231304E-07 -8.35554567539E-07 -8.90470134783E-07 -9.48100582082E-07 -1.00855227486E-06 -1.07193542489E-06 -1.13836422468E-06 -1.20795698654E-06 -1.28083628643E-06 -1.35712911269E-06 -1.43696701998E-06 -1.52048628840E-06 -1.60782808820E-06 -1.69913865002E-06 -1.79456944110E-06 -1.89427734741E-06 -1.99842486219E-06 -2.10718028079E-06 -2.22071790234E-06 -2.33921823824E-06 -2.46286822787E-06 -2.59186146162E-06 -2.72639841169E-06 -2.86668667063E-06 -3.01294119823E-06 -3.16538457674E-06 -3.32424727493E-06 -3.48976792110E-06 -3.66219358551E-06 -3.84178007249E-06 -4.02879222246E-06 -4.22350422440E-06 -4.42619993894E-06 -4.63717323255E-06 -4.85672832311E-06 -5.08518013734E-06 -5.32285468050E-06 -5.57008941860E-06 -5.82723367381E-06 -6.09464903334E-06 -6.37270977227E-06 -6.66180329088E-06 -6.96233056686E-06 -7.27470662306E-06 -7.59936101114E-06 -7.93673831177E-06 -8.28729865192E-06 -8.65151823982E-06 -9.02988991814E-06 -9.42292373615E-06 -9.83114754128E-06 -1.02551075910E-05 -1.06953691855E-05 -1.11525173220E-05 -1.16271573713E-05 -1.21199157776E-05 -1.26314407821E-05 -1.31624031709E-05 -1.37134970493E-05 -1.42854406415E-05 -1.48789771183E-05 -1.54948754527E-05 -1.61339313047E-05 -1.67969679362E-05 -1.74848371572E-05 -1.81984203044E-05 -1.89386292525E-05 -1.97064074611E-05 -2.05027310558E-05 -2.13286099476E-05 -2.21850889893E-05 -2.30732491717E-05 -2.39942088610E-05 -2.49491250775E-05 -2.59391948184E-05 -2.69656564256E-05 -2.80297909995E-05 -2.91329238620E-05 -3.02764260684E-05 -3.14617159709E-05 -3.26902608355E-05 -3.39635785144E-05 -3.52832391740E-05 -3.66508670829E-05 -3.80681424606E-05 -3.95368033882E-05 -4.10586477851E-05 -4.26355354527E-05 -4.42693901870E-05 -4.59622019640E-05 -4.77160291988E-05 -4.95330010813E-05 -5.14153199924E-05 -5.33652640011E-05 -5.53851894471E-05 -5.74775336113E-05 -5.96448174771E-05 -6.18896485849E-05 -6.42147239845E-05 -6.66228332874E-05 -6.91168618225E-05 -7.16997939003E-05 -7.43747161860E-05 -7.71448211894E-05 -8.00134108718E-05 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