Generated using "atomic" code by A. Dal Corso (espresso distribution) Author: anonymous Generation date: 27Dec2005 O 2 The Pseudo was generated with a Fully-Relativistic Calculation 2 1.4000000E+00 L component and cutoff radius for Local Potential nl pn l occ Rcut Rcut US E pseu 2S 1 0 2.00 1.40000000000 1.70000000000 -1.74555034618 2S 1 0 0.00 1.40000000000 1.70000000000 -0.67746494963 2P 2 1 2.00 1.40000000000 1.70000000000 -0.67476159832 2P 2 1 0.00 1.40000000000 1.70000000000 0.05000000000 2P 2 1 2.00 1.40000000000 1.70000000000 -0.67478973516 2P 2 1 0.00 1.40000000000 1.70000000000 0.05000000000 3D 3 2 -2.00 1.40000000000 1.40000000000 0.15000000000 3D 3 2 -2.00 1.40000000000 1.40000000000 0.15000000000 0 Version Number O Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 6.00000000000 Z valence -31.31048463398 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 1095 Number of points in mesh 3 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 2.00 2P 1 2.00 1.13985245694E-04 1.15419003584E-04 1.16870795927E-04 1.18340849570E-04 1.19829394212E-04 1.21336662440E-04 1.22862889769E-04 1.24408314674E-04 1.25973178631E-04 1.27557726154E-04 1.29162204831E-04 1.30786865365E-04 1.32431961613E-04 1.34097750625E-04 1.35784492683E-04 1.37492451344E-04 1.39221893481E-04 1.40973089321E-04 1.42746312494E-04 1.44541840068E-04 1.46359952599E-04 1.48200934170E-04 1.50065072439E-04 1.51952658681E-04 1.53863987834E-04 1.55799358549E-04 1.57759073231E-04 1.59743438088E-04 1.61752763183E-04 1.63787362476E-04 1.65847553878E-04 1.67933659298E-04 1.70046004693E-04 1.72184920123E-04 1.74350739797E-04 1.76543802129E-04 1.78764449788E-04 1.81013029757E-04 1.83289893380E-04 1.85595396422E-04 1.87929899122E-04 1.90293766251E-04 1.92687367169E-04 1.95111075879E-04 1.97565271092E-04 2.00050336281E-04 2.02566659741E-04 2.05114634654E-04 2.07694659147E-04 2.10307136352E-04 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1.87859535424E-03 1.92615218102E-03 1.97491177634E-03 2.02490732130E-03 2.07616681889E-03 2.12872499809E-03 2.18261322555E-03 2.23786501740E-03 2.29451621189E-03 2.35259997129E-03 2.41215602572E-03 2.47321916999E-03 2.53582851251E-03 2.60002287247E-03 2.66584050790E-03 2.73332494854E-03 2.80251782578E-03 2.87346263563E-03 2.94620313178E-03 3.02078499557E-03 3.09725555684E-03 3.17566004472E-03 3.25604906759E-03 3.33847643106E-03 3.42298543852E-03 3.50963712907E-03 3.59848227351E-03 3.68957551590E-03 3.78297391136E-03 3.87873750114E-03 3.97692518862E-03 4.07759876830E-03 4.18082027926E-03 4.28665437889E-03 4.39516785849E-03 4.50642630170E-03 4.62050437817E-03 4.73746844700E-03 4.85739311453E-03 4.98035211898E-03 5.10642473167E-03 5.23568959825E-03 5.36822596370E-03 5.50411751852E-03 5.64344709076E-03 5.78630612925E-03 5.93277872034E-03 6.08296054594E-03 6.23694288350E-03 6.39482367431E-03 6.55670031722E-03 6.72267519675E-03 6.89284910093E-03 7.06733208760E-03 7.24623142322E-03 7.42965912735E-03 7.61772885679E-03 7.81056004538E-03 8.00827122111E-03 8.21098892138E-03 8.41883423748E-03 8.63194306117E-03 8.85044396863E-03 9.07447713809E-03 9.30417930207E-03 9.53969728842E-03 9.78117570364E-03 1.00287663766E-02 1.02826222158E-02 1.05429048409E-02 1.08097746591E-02 1.10833981305E-02 1.13639488689E-02 1.16515989494E-02 1.19465293401E-02 1.22489251667E-02 1.25589756407E-02 1.28768716235E-02 1.32028133671E-02 1.35370048087E-02 1.38796539727E-02 1.42309756287E-02 1.45911890125E-02 1.49605177072E-02 1.53391942929E-02 1.57274549079E-02 1.61255420612E-02 1.65337031389E-02 1.69521850398E-02 1.73812825441E-02 1.78212201848E-02 1.82722861192E-02 1.87347723966E-02 1.92089757862E-02 1.96951766836E-02 2.01936567946E-02 2.07047746536E-02 2.12288320160E-02 2.17661262529E-02 2.23170153427E-02 2.28818891256E-02 2.34610213096E-02 2.40548344247E-02 2.46636063942E-02 2.52878705769E-02 2.59278483093E-02 2.65841231055E-02 2.72568760675E-02 2.79467833747E-02 2.86540381763E-02 2.93792375409E-02 3.01227715666E-02 3.08851696782E-02 3.16667701599E-02 3.24682028439E-02 3.32899096496E-02 3.41323842029E-02 3.49961835810E-02 3.58818328458E-02 3.67899282528E-02 3.77209001868E-02 3.86755405849E-02 3.96542576265E-02 4.06577327708E-02 4.16866245179E-02 4.27415482573E-02 4.38230981306E-02 4.49320990624E-02 4.60690527281E-02 4.72348406783E-02 4.84300757998E-02 4.96555543764E-02 5.09120293837E-02 5.22002901106E-02 5.35211110377E-02 5.48753713861E-02 5.62638396091E-02 5.76874246678E-02 5.91470890122E-02 6.06435477630E-02 6.21779506100E-02 6.37510575523E-02 6.53640527288E-02 6.70177274862E-02 6.87132811617E-02 7.04517014594E-02 7.22340354109E-02 7.40614838583E-02 7.59350666674E-02 7.78560654254E-02 7.98256483886E-02 8.18449329348E-02 8.39153491700E-02 8.60380733186E-02 8.82143995365E-02 9.04458045320E-02 9.27335999299E-02 9.50791380612E-02 9.74840488867E-02 9.99496446881E-02 1.02477667827E-01 1.05069386818E-01 1.07726796895E-01 1.10451222163E-01 1.13244485945E-01 1.16108362196E-01 1.19044552670E-01 1.22054931204E-01 1.25141340533E-01 1.28305711190E-01 1.31549999828E-01 1.34876240252E-01 1.38286456037E-01 1.41782771895E-01 1.45367410789E-01 1.49042566980E-01 1.52810447285E-01 1.56673491021E-01 1.60634050335E-01 1.64694563468E-01 1.68857582026E-01 1.73125650459E-01 1.77501435038E-01 1.81987631553E-01 1.86587020275E-01 1.91302425928E-01 1.96136867459E-01 2.01093158410E-01 2.06174516500E-01 2.11384003914E-01 2.16724874688E-01 2.22200404766E-01 2.27814025664E-01 2.33569085299E-01 2.39469295313E-01 2.45518155269E-01 2.51719518566E-01 2.58077065764E-01 2.64594852670E-01 2.71276814686E-01 2.78127110845E-01 2.85149901281E-01 2.92349565291E-01 2.99730515572E-01 3.07297246662E-01 3.15054488650E-01 3.23006932433E-01 3.31159516008E-01 3.39517194995E-01 3.48085131486E-01 3.56868568425E-01 3.65872878092E-01 3.75103578528E-01 3.84566350843E-01 3.94266931270E-01 4.04211279024E-01 4.14405492489E-01 4.24855737025E-01 4.35568459772E-01 4.46550149833E-01 4.57807499315E-01 4.69347396362E-01 4.81176837081E-01 4.93303026286E-01 5.05733326494E-01 5.18475302720E-01 5.31536656497E-01 5.44925351716E-01 5.58649444675E-01 5.72717289674E-01 5.87137366464E-01 6.01918394138E-01 6.17069290915E-01 6.32599204647E-01 6.48517475981E-01 6.64833684887E-01 6.81557648209E-01 6.98699406652E-01 7.16269230276E-01 7.34277653831E-01 7.52735449415E-01 7.71653651027E-01 7.91043541451E-01 8.10916678099E-01 8.31284905089E-01 8.52160308348E-01 8.73555283805E-01 8.95482520031E-01 9.17954975651E-01 9.40985935994E-01 9.64588987823E-01 9.88778007617E-01 1.01356723081E+00 1.03897119310E+00 1.06500477039E+00 1.09168316823E+00 1.11902196008E+00 1.14703704032E+00 1.17574469541E+00 1.20516153864E+00 1.23530459819E+00 1.26619124250E+00 1.29783924332E+00 1.33026676852E+00 1.36349236538E+00 1.39753500659E+00 1.43241405611E+00 1.46814931917E+00 1.50476099571E+00 1.54226974480E+00 1.58069664181E+00 1.62006321073E+00 1.66039143509E+00 1.70170372452E+00 1.74402299271E+00 1.78737256664E+00 1.83177629261E+00 1.87725845451E+00 1.92384384312E+00 1.97155771527E+00 2.02042582793E+00 2.07047442399E+00 2.12173025009E+00 2.17422052749E+00 2.22797301087E+00 2.28301592738E+00 2.33937802140E+00 2.39708853563E+00 2.45617720905E+00 2.51667429576E+00 2.57861052892E+00 2.64201714694E+00 2.70692588246E+00 2.77336893932E+00 2.84137901413E+00 2.91098926351E+00 2.98223330951E+00 3.05514522451E+00 3.12975950946E+00 3.20611110614E+00 3.28423534112E+00 3.36416794596E+00 3.44594501014E+00 3.52960297194E+00 3.61517858605E+00 3.70270890325E+00 3.79223122261E+00 3.88378308477E+00 3.97740220209E+00 4.07312644022E+00 4.17099377240E+00 4.27104221099E+00 4.37330978015E+00 4.47783443306E+00 4.58465401010E+00 4.69380615357E+00 4.80532824298E+00 4.91925731781E+00 5.03562997381E+00 5.15448229460E+00 5.27584973046E+00 5.39976699924E+00 5.52626797309E+00 5.65538554054E+00 5.78715148914E+00 5.92159634600E+00 6.05874923647E+00 6.19863771173E+00 6.34128756530E+00 6.48672266615E+00 6.63496473179E+00 6.78603312564E+00 6.93994463070E+00 7.09671319013E+00 7.25634966557E+00 7.41886153868E+00 7.58425263830E+00 7.75252280626E+00 7.92366757812E+00 8.09767782437E+00 8.27453937718E+00 8.45423263584E+00 8.63673214351E+00 8.82200614681E+00 9.01001613115E+00 9.20071631788E+00 9.39405315147E+00 9.58996474951E+00 9.78838032280E+00 9.98921957925E+00 1.01923920727E+01 1.03977965524E+01 1.06053202604E+01 1.08148382000E+01 1.10262123791E+01 1.12392910223E+01 1.14539077375E+01 1.16698806711E+01 1.18870116153E+01 1.21050850952E+01 1.23238674265E+01 1.25431057388E+01 1.27625269773E+01 1.29818368852E+01 1.32007189645E+01 1.34188334089E+01 1.36358160408E+01 1.38512772269E+01 1.40648007998E+01 1.42759429724E+01 1.44842312808E+01 1.46891635153E+01 1.48902067247E+01 1.50867962073E+01 1.52783345897E+01 1.54641909561E+01 1.56437000428E+01 1.58161615477E+01 1.59808395230E+01 1.61369619221E+01 1.62837202754E+01 1.64202695443E+01 1.65457281766E+01 1.66591783711E+01 1.67596666059E+01 1.68462044335E+01 1.69177695884E+01 1.69733074589E+01 1.70117329123E+01 1.70319325546E+01 1.70327674514E+01 1.70130763306E+01 1.69716793484E+01 1.69073824163E+01 1.68189821687E+01 1.67052715997E+01 1.65650464021E+01 1.63971120864E+01 1.62002918634E+01 1.59734354018E+01 1.57154284298E+01 1.54252032374E+01 1.51017501415E+01 1.47441298533E+01 1.43514868458E+01 1.39230636509E+01 1.34582161299E+01 1.29564296599E+01 1.24173362184E+01 1.18407322938E+01 1.12265975544E+01 1.05751141832E+01 9.88668674088E+00 9.16196240024E+00 8.40185139990E+00 7.60754744347E+00 6.78054783515E+00 5.92267302724E+00 5.03608522431E+00 4.12330567252E+00 3.18723016158E+00 2.23114224439E+00 1.25872360824E+00 2.74060978639E-01 -7.18351157573E-01 -1.71361272133E+00 -2.70642595597E+00 -3.69110992761E+00 -4.66162254675E+00 -5.61159106497E+00 -6.53435203931E+00 -7.42300174980E+00 -8.27045803017E+00 -9.06953443770E+00 -9.81302752745E+00 -1.04938178723E+01 -1.11049851947E+01 -1.16399376243E+01 -1.20925546419E+01 -1.24573426220E+01 -1.27296011372E+01 -1.29055970933E+01 -1.29827425484E+01 -1.29597704343E+01 -1.28369004048E+01 -1.26159846310E+01 -1.23006203530E+01 -1.18962123716E+01 -1.14099642606E+01 -1.08507716776E+01 -1.02289846801E+01 -9.55599800590E+00 -8.84361862969E+00 -8.10314819800E+00 -7.34410350657E+00 -6.57248068628E+00 -5.78844723287E+00 -4.98805723205E+00 -4.17918769791E+00 -3.37472826809E+00 -2.58905423151E+00 -1.83805766662E+00 -1.13916406992E+00 -5.11331948693E-01 2.49675347113E-02 4.47792223436E-01 7.33809672372E-01 8.58277337654E-01 7.96311875641E-01 5.11981728799E-01 6.60798364079E-02 -6.39141584347E-03 7.79036891761E-04 5.41859996144E-05 1.12780096973E-04 9.43550162308E-05 8.41961086473E-05 7.38308695316E-05 6.40765315583E-05 5.48336864919E-05 4.60918469938E-05 1.40 1.70 2P 9 Number of nonzero Dij 1 1 1.08101635812E+00 1 2 -2.49269791686E+00 2 2 4.42601479363E-01 3 3 1.49607991252E+00 3 4 1.97262234279E+00 4 4 2.58830911053E+00 5 5 1.49065439758E+00 5 6 1.95744632143E+00 6 6 2.55823178674E+00 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 0 i j (l(j)) -5.82840171259E-02 Q_int -1.69406429096E-08 -1.73694973059E-08 -1.78092082020E-08 -1.82600504312E-08 -1.87223057847E-08 -1.91962631869E-08 -1.96822188766E-08 -2.01804765917E-08 -2.06913477596E-08 -2.12151516911E-08 -2.17522157807E-08 -2.23028757108E-08 -2.28674756617E-08 -2.34463685265E-08 -2.40399161321E-08 -2.46484894648E-08 -2.52724689026E-08 -2.59122444529E-08 -2.65682159959E-08 -2.72407935352E-08 -2.79303974533E-08 -2.86374587750E-08 -2.93624194364E-08 -3.01057325613E-08 -3.08678627443E-08 -3.16492863414E-08 -3.24504917676E-08 -3.32719798020E-08 -3.41142639011E-08 -3.49778705196E-08 -3.58633394395E-08 -3.67712241072E-08 -3.77020919800E-08 -3.86565248802E-08 -3.96351193591E-08 -4.06384870696E-08 -4.16672551489E-08 -4.27220666099E-08 -4.38035807439E-08 -4.49124735317E-08 -4.60494380671E-08 -4.72151849892E-08 -4.84104429274E-08 -4.96359589561E-08 -5.08924990621E-08 -5.21808486232E-08 -5.35018128993E-08 -5.48562175351E-08 -5.62449090770E-08 -5.76687555015E-08 -5.91286467582E-08 -6.06254953257E-08 -6.21602367822E-08 -6.37338303901E-08 -6.53472596956E-08 -6.70015331434E-08 -6.86976847072E-08 -7.04367745357E-08 -7.22198896154E-08 -7.40481444500E-08 -7.59226817567E-08 -7.78446731811E-08 -7.98153200288E-08 -8.18358540166E-08 -8.39075380423E-08 -8.60316669741E-08 -8.82095684598E-08 -9.04426037568E-08 -9.27321685828E-08 -9.50796939882E-08 -9.74866472503E-08 -9.99545327911E-08 -1.02484893117E-07 -1.05079309782E-07 -1.07739404379E-07 -1.10466839551E-07 -1.13263320030E-07 -1.16130593704E-07 -1.19070452710E-07 -1.22084734551E-07 -1.25175323248E-07 -1.28344150515E-07 -1.31593196968E-07 -1.34924493364E-07 -1.38340121865E-07 -1.41842217346E-07 -1.45432968726E-07 -1.49114620335E-07 -1.52889473321E-07 -1.56759887083E-07 -1.60728280749E-07 -1.64797134689E-07 -1.68968992061E-07 -1.73246460405E-07 -1.77632213271E-07 -1.82128991888E-07 -1.86739606882E-07 -1.91466940027E-07 -1.96313946052E-07 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