Generated using Vanderbilt code, version 7 3 4 Author: unknown Generation date: 4 3 5 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 -0.70136352809 2P 2 1 1.00 10.00000000000 1.53000000000 -0.27157072652 0 Version Number B Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ B88 P86 BP Exchange-Correlation functional 3.00000000000 Z valence -5.71596566320 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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2.39967878197E-05 2.49229200255E-05 2.58826019843E-05 2.68769985518E-05 2.79073053032E-05 2.89748090582E-05 3.00807455288E-05 3.12265653479E-05 3.24135486913E-05 3.36432113797E-05 3.49169779770E-05 3.62363916774E-05 3.76031050891E-05 3.90187312783E-05 4.04849147907E-05 4.20034557211E-05 4.35762309960E-05 4.52050543800E-05 4.68918242546E-05 4.86387169956E-05 5.04476403376E-05 5.23208538232E-05 5.42605555760E-05 5.62690282367E-05 5.83486820928E-05 6.05020067476E-05 6.27314445317E-05 6.50398076299E-05 6.74295945269E-05 6.99038695136E-05 7.24653497397E-05 7.51171397733E-05 7.78623952867E-05 8.07042398852E-05 8.36461173102E-05 8.66913734548E-05 8.98436399174E-05 9.31066359934E-05 9.64840908553E-05 9.99800114449E-05 1.03598483836E-04 1.07343685444E-04 1.11220017010E-04 1.15231973210E-04 1.19384237669E-04 1.23681630191E-04 1.28129111103E-04 1.32731968599E-04 1.37495339090E-04 1.42424928718E-04 1.47526309846E-04 1.52805515633E-04 1.58268547981E-04 1.63921749327E-04 1.69771711866E-04 1.75825053452E-04 1.82088908551E-04 1.88570399418E-04 1.95277012932E-04 2.02216475533E-04 2.09396805837E-04 2.16826207114E-04 2.24513217615E-04 2.32466707734E-04 2.40695790930E-04 2.49209895605E-04 2.58018776850E-04 2.67132553604E-04 2.76561662183E-04 2.86316866805E-04 2.96409372286E-04 3.06850687245E-04 3.17652731559E-04 3.28827882266E-04 3.40388904927E-04 3.52348945789E-04 3.64721681154E-04 3.77521221029E-04 3.90762157502E-04 4.04459546862E-04 4.18628982028E-04 4.33286639447E-04 4.48449118778E-04 4.64133732790E-04 4.80358357436E-04 4.97141231716E-04 5.14501578148E-04 5.32459122020E-04 5.51034116525E-04 5.70247726651E-04 5.90121755140E-04 6.10678671483E-04 6.31941727620E-04 6.53935200208E-04 6.76683748490E-04 7.00213311230E-04 7.24550365276E-04 7.49722593045E-04 7.75758323006E-04 8.02687031466E-04 8.30539178482E-04 8.59346187694E-04 8.89140608578E-04 9.19955961511E-04 9.51827280247E-04 9.84790230542E-04 1.01888217071E-03 1.05414145080E-03 1.09060787678E-03 1.12832240440E-03 1.16732773890E-03 1.20766751372E-03 1.24938740906E-03 1.29253417651E-03 1.33715647405E-03 1.38330444363E-03 1.43102992065E-03 1.48038666582E-03 1.53143007719E-03 1.58421746840E-03 1.63880811426E-03 1.69526349900E-03 1.75364660005E-03 1.81402338245E-03 1.87646123561E-03 1.94103032603E-03 2.00780310781E-03 2.07685421225E-03 2.14826127728E-03 2.22210408994E-03 2.29846544388E-03 2.37743084122E-03 2.45908864686E-03 2.54353019467E-03 2.63085005083E-03 2.72114578034E-03 2.81451838210E-03 2.91107218522E-03 3.01091518329E-03 3.11415875527E-03 3.22091837587E-03 3.33131309087E-03 3.44546620191E-03 3.56350505985E-03 3.68556135649E-03 3.81177114368E-03 3.94227520241E-03 4.07721894532E-03 4.21675265036E-03 4.36103190561E-03 4.51021712594E-03 4.66447454408E-03 4.82397575332E-03 4.98889811425E-03 5.15942516705E-03 5.33574622912E-03 5.51805750767E-03 5.70656133514E-03 5.90146706636E-03 6.10299106917E-03 6.31135698795E-03 6.52679593552E-03 6.74954665091E-03 6.97985619055E-03 7.21797963914E-03 7.46418068652E-03 7.71873191271E-03 7.98191485837E-03 8.25402081443E-03 8.53535040577E-03 8.82621450830E-03 9.12693459910E-03 9.43784231279E-03 9.75928105933E-03 1.00916049437E-02 1.04351807601E-02 1.07903864681E-02 1.11576136957E-02 1.15372662068E-02 1.19297616417E-02 1.23355315521E-02 1.27550215191E-02 1.31886920289E-02 1.36370190971E-02 1.41004939884E-02 1.45796246559E-02 1.50749357014E-02 1.55869687915E-02 1.61162840823E-02 1.66634594612E-02 1.72290923609E-02 1.78137996867E-02 1.84182185220E-02 1.90430071077E-02 1.96888449342E-02 2.03564340430E-02 2.10464992635E-02 2.17597890119E-02 2.24970764215E-02 2.32591593907E-02 2.40468622019E-02 2.48610355075E-02 2.57025576862E-02 2.65723357332E-02 2.74713055713E-02 2.84004337256E-02 2.93607173430E-02 3.03531861936E-02 3.13789025672E-02 3.24389630740E-02 3.35344991392E-02 3.46666784183E-02 3.58367055628E-02 3.70458234904E-02 3.82953145208E-02 3.95865011912E-02 4.09207480323E-02 4.22994621492E-02 4.37240947525E-02 4.51961422973E-02 4.67171480206E-02 4.82887026320E-02 4.99124463274E-02 5.15900697609E-02 5.33233152765E-02 5.51139785586E-02 5.69639102632E-02 5.88750165488E-02 6.08492617727E-02 6.28886688082E-02 6.49953213702E-02 6.71713649832E-02 6.94190088561E-02 7.17405270800E-02 7.41382606527E-02 7.66146182999E-02 7.91720788059E-02 8.18131920793E-02 8.45405808788E-02 8.73569421126E-02 9.02650489339E-02 9.32677518297E-02 9.63679798118E-02 9.95687429454E-02 1.02873132937E-01 1.06284324381E-01 1.09805577271E-01 1.13440237172E-01 1.17191737003E-01 1.21063598280E-01 1.25059432325E-01 1.29182940774E-01 1.33437917400E-01 1.37828248273E-01 1.42357912788E-01 1.47030984407E-01 1.51851630800E-01 1.56824114405E-01 1.61952792532E-01 1.67242117356E-01 1.72696635333E-01 1.78320987177E-01 1.84119906805E-01 1.90098220394E-01 1.96260845006E-01 2.02612787175E-01 2.09159140426E-01 2.15905083388E-01 2.22855876915E-01 2.30016860342E-01 2.37393448582E-01 2.44991127059E-01 2.52815447550E-01 2.60872022375E-01 2.69166518519E-01 2.77704650588E-01 2.86492174129E-01 2.95534876033E-01 3.04838566512E-01 3.14409068682E-01 3.24252206973E-01 3.34373796023E-01 3.44779626718E-01 3.55475451941E-01 3.66466971282E-01 3.77759813513E-01 3.89359518709E-01 4.01271517861E-01 4.13501111453E-01 4.26053446845E-01 4.38933492003E-01 4.52146009804E-01 4.65695528445E-01 4.79586310471E-01 4.93822319932E-01 5.08407185756E-01 5.23344165182E-01 5.38636101654E-01 5.54285382198E-01 5.70293891408E-01 5.86662961429E-01 6.03393320790E-01 6.20485037941E-01 6.37937463062E-01 6.55749165788E-01 6.73917868687E-01 6.92440378553E-01 7.11312512290E-01 7.30529019923E-01 7.50083502987E-01 7.69968329432E-01 7.90174543135E-01 8.10691770888E-01 8.31508123583E-01 8.52610093513E-01 8.73982447909E-01 8.95608117698E-01 9.17468081604E-01 9.39541247347E-01 9.61804327612E-01 9.84231712863E-01 1.00679534053E+00 1.02946456096E+00 1.05220599977E+00 1.07498341929E+00 1.09775757589E+00 1.12048607796E+00 1.14312324197E+00 1.16561994865E+00 1.18792350128E+00 1.20997748447E+00 1.23172162759E+00 1.25309167214E+00 1.27401924466E+00 1.29443173903E+00 1.31425220617E+00 1.33339925757E+00 1.35178698098E+00 1.36932487402E+00 1.38591779591E+00 1.40146594222E+00 1.41586484521E+00 1.42900540274E+00 1.44077394155E+00 1.45105231682E+00 1.45971805497E+00 1.46664454281E+00 1.47170126958E+00 1.47475412756E+00 1.47566577716E+00 1.47429608271E+00 1.47050262786E+00 1.46414131582E+00 1.45506706403E+00 1.44313460190E+00 1.42819937905E+00 1.41011859606E+00 1.38875236584E+00 1.36396501640E+00 1.33562654850E+00 1.30361425614E+00 1.26781452608E+00 1.22812482673E+00 1.18445590164E+00 1.13673418085E+00 1.08490442654E+00 1.02893262753E+00 9.68809161436E-01 9.04552239557E-01 8.36211658300E-01 7.63872871917E-01 6.87661414421E-01 6.07747690916E-01 5.24352165381E-01 4.37750976261E-01 3.48282006328E-01 2.56351449150E-01 1.62440903894E-01 6.71150492888E-02 -2.89700589719E-02 -1.25058008277E-01 -2.20282307114E-01 -3.13655847621E-01 -4.04059477785E-01 -4.90229591414E-01 -5.70744643131E-01 -6.44010477198E-01 -7.08244357388E-01 -7.61457573160E-01 -8.01436490714E-01 -8.26042491708E-01 -8.44487645249E-01 -8.57493513068E-01 -8.64860013630E-01 -8.66391362705E-01 -8.61912266460E-01 -8.51280966140E-01 -8.34403907433E-01 -8.11248563804E-01 -7.81857301661E-01 -7.46360957111E-01 -7.04992537770E-01 -6.58101891461E-01 -6.06169153726E-01 -5.49820191601E-01 -4.89839197231E-01 -4.27184147582E-01 -3.62997533353E-01 -2.98620592113E-01 -2.35600600676E-01 -1.75701925362E-01 -1.20907499519E-01 -7.34234008237E-02 -3.56739310552E-02 -1.02662575173E-02 -2.54641358106E-04 3.22322835550E-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 -5.65899569709E+00 1 2 8.20412379018E+00 2 2 -4.83434385695E+00 3 3 2.67502062393E+00 3 4 -7.68511156663E+00 4 4 2.16681283017E+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)) -8.36233587774E-01 Q_int 0.00000000000E+00 -1.79640268369E-10 -7.30688188080E-10 -1.67187233054E-09 -3.02265925930E-09 -4.80328027846E-09 -7.03475911698E-09 -9.73894058093E-09 -1.29385202070E-08 -1.66570749516E-08 -2.09190949522E-08 -2.57500163952E-08 -3.11762555318E-08 -3.72252438787E-08 -4.39254646454E-08 -5.13064904298E-08 -5.93990222266E-08 -6.82349297922E-08 -7.78472934137E-08 -8.82704471298E-08 -9.95400234534E-08 -1.11692999648E-07 -1.24767745609E-07 -1.38804073410E-07 -1.53843288564E-07 -1.69928243063E-07 -1.87103390260E-07 -2.05414841646E-07 -2.24910425598E-07 -2.45639748163E-07 -2.67654255938E-07 -2.91007301130E-07 -3.15754208872E-07 -3.41952346856E-07 -3.69661197378E-07 -3.98942431872E-07 -4.29859988019E-07 -4.62480149515E-07 -4.96871628598E-07 -5.33105651416E-07 -5.71256046348E-07 -6.11399335360E-07 -6.53614828523E-07 -6.97984721779E-07 -7.44594198080E-07 -7.93531532010E-07 -8.44888198011E-07 -8.98758982332E-07 -9.55242098835E-07 -1.01443930878E-06 -1.07645604475E-06 -1.14140153879E-06 -1.20938895503E-06 -1.28053552677E-06 -1.35496269837E-06 -1.43279627198E-06 -1.51416655923E-06 -1.59920853831E-06 -1.68806201624E-06 -1.78087179688E-06 -1.87778785458E-06 -1.97896551388E-06 -2.08456563531E-06 -2.19475480762E-06 -2.30970554654E-06 -2.42959650040E-06 -2.55461266279E-06 -2.68494559251E-06 -2.82079364101E-06 -2.96236218774E-06 -3.10986388339E-06 -3.26351890164E-06 -3.42355519938E-06 -3.59020878595E-06 -3.76372400153E-06 -3.94435380508E-06 -4.13236007212E-06 -4.32801390272E-06 -4.53159594004E-06 -4.74339669968E-06 -4.96371691041E-06 -5.19286786645E-06 -5.43117179187E-06 -5.67896221737E-06 -5.93658437004E-06 -6.20439557632E-06 -6.48276567879E-06 -6.77207746725E-06 -7.07272712441E-06 -7.38512468687E-06 -7.70969452187E-06 -8.04687582024E-06 -8.39712310626E-06 -8.76090676483E-06 -9.13871358675E-06 -9.53104733252E-06 -9.93842931541E-06 -1.03613990044E-05 -1.08005146478E-05 -1.12563539178E-05 -1.17295145777E-05 -1.22206151711E-05 -1.27302957350E-05 -1.32592185373E-05 -1.38080688390E-05 -1.43775556832E-05 -1.49684127099E-05 -1.55813989998E-05 -1.62172999455E-05 -1.68769281535E-05 -1.75611243768E-05 -1.82707584782E-05 -1.90067304282E-05 -1.97699713349E-05 -2.05614445111E-05 -2.13821465755E-05 -2.22331085935E-05 -2.31153972552E-05 -2.40301160947E-05 -2.49784067499E-05 -2.59614502663E-05 -2.69804684439E-05 -2.80367252312E-05 -2.91315281657E-05 -3.02662298638E-05 -3.14422295618E-05 -3.26609747083E-05 -3.39239626118E-05 -3.52327421439E-05 -3.65889155004E-05 -3.79941400226E-05 -3.94501300801E-05 -4.09586590178E-05 -4.25215611697E-05 -4.41407339402E-05 -4.58181399569E-05 -4.75558092962E-05 -4.93558417849E-05 -5.12204093797E-05 -5.31517586278E-05 -5.51522132113E-05 -5.72241765774E-05 -5.93701346592E-05 -6.15926586874E-05 -6.38944080992E-05 -6.62781335447E-05 -6.87466799960E-05 -7.13029899624E-05 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