Generated using Andrea Dal Corso code (rrkj3) Author: Andrea Dal Corso Generation date: unknown Info: N PBE 2s2 2p3 RRKJ3 US 0 The Pseudo was generated with a Non-Relativistic Calculation 1.10000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 1 0 2.00 1.30000000000 1.50000000000 0.00000000000 2S 1 0 0.00 1.30000000000 1.50000000000 0.00000000000 2P 2 1 3.00 1.40000000000 1.60000000000 0.00000000000 2P 2 1 0.00 1.40000000000 1.60000000000 0.00000000000 3D 3 2 0.00 1.10000000000 1.10000000000 0.00000000000 0 Version Number N Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 5.00000000000 Z valence -19.24364012300 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 1257 Number of points in mesh 2 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 3.00 3.54107453809E-04 3.57666292886E-04 3.61260898890E-04 3.64891631285E-04 3.68558853147E-04 3.72262931201E-04 3.76004235859E-04 3.79783141254E-04 3.83600025279E-04 3.87455269627E-04 3.91349259824E-04 3.95282385274E-04 3.99255039291E-04 4.03267619145E-04 4.07320526097E-04 4.11414165441E-04 4.15548946545E-04 4.19725282889E-04 4.23943592112E-04 4.28204296047E-04 4.32507820768E-04 4.36854596632E-04 4.41245058320E-04 4.45679644881E-04 4.50158799778E-04 4.54682970930E-04 4.59252610758E-04 4.63868176230E-04 4.68530128906E-04 4.73238934986E-04 4.77995065353E-04 4.82798995625E-04 4.87651206199E-04 4.92552182300E-04 4.97502414030E-04 5.02502396416E-04 5.07552629460E-04 5.12653618190E-04 5.17805872709E-04 5.23009908247E-04 5.28266245212E-04 5.33575409241E-04 5.38937931256E-04 5.44354347513E-04 5.49825199659E-04 5.55351034782E-04 5.60932405472E-04 5.66569869870E-04 5.72263991727E-04 5.78015340460E-04 5.83824491209E-04 5.89692024894E-04 5.95618528272E-04 6.01604594000E-04 6.07650820688E-04 6.13757812965E-04 6.19926181534E-04 6.26156543238E-04 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6.13412845388E+00 6.25786456245E+00 6.38408984584E+00 6.51285443993E+00 6.64420970221E+00 6.77820561663E+00 6.91489662439E+00 7.05433524547E+00 7.19657701834E+00 7.34167721168E+00 7.48969297375E+00 7.64068254378E+00 7.79470423940E+00 7.95181927954E+00 8.11208870226E+00 8.27557471010E+00 8.44234167877E+00 8.61245429402E+00 8.78597921923E+00 8.96298315998E+00 9.14353592040E+00 9.32770674895E+00 9.51556748005E+00 9.70719096203E+00 9.90265127378E+00 1.01020238063E+01 1.03053853286E+01 1.05128146162E+01 1.07243916388E+01 1.09401968653E+01 1.11603139716E+01 1.13848268697E+01 1.16138211594E+01 1.18473851098E+01 1.20856067570E+01 1.23285774031E+01 1.25763889124E+01 1.28291352383E+01 1.30869120252E+01 1.33498166997E+01 1.36179477166E+01 1.38914062157E+01 1.41702943298E+01 1.44547165657E+01 1.47447787245E+01 1.50405883914E+01 1.53422557512E+01 1.56498915240E+01 1.59636097722E+01 1.62835250572E+01 1.66097546916E+01 1.69424175598E+01 1.72816344657E+01 1.76275282984E+01 1.79802235996E+01 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5.31831763107E+01 5.41754648572E+01 5.51831951593E+01 5.62064285529E+01 5.72452145616E+01 5.82995900394E+01 5.93695784765E+01 6.04551887846E+01 6.15564145723E+01 6.26732329770E+01 6.38056036386E+01 6.49534675594E+01 6.61167458606E+01 6.72953388880E+01 6.84891242809E+01 6.96979564201E+01 7.09216645451E+01 7.21600513967E+01 7.34128918002E+01 7.46799312367E+01 7.59608838966E+01 7.72554311792E+01 7.85632204241E+01 7.98838620825E+01 8.12169290657E+01 8.25619539041E+01 8.39184274042E+01 8.52857964164E+01 8.66634614729E+01 8.80507754326E+01 8.94470403967E+01 9.08515062289E+01 9.22633677941E+01 9.36817630371E+01 9.51057702076E+01 9.65344059373E+01 9.79666223726E+01 9.94013051322E+01 1.00837270578E+02 1.02273263333E+02 1.03707954066E+02 1.05139936783E+02 1.06567726376E+02 1.07989756329E+02 1.09404376212E+02 1.10809849337E+02 1.12204350489E+02 1.13585963796E+02 1.14952680462E+02 1.16302396851E+02 1.17632912685E+02 1.18941929088E+02 1.20227047405E+02 1.21485767390E+02 1.22715486531E+02 1.23913498768E+02 1.25076994255E+02 1.26203058673E+02 1.27288673507E+02 1.28330716527E+02 1.29325962221E+02 1.30271083517E+02 1.31162653067E+02 1.31997145890E+02 1.32770941887E+02 1.33480329467E+02 1.34121509442E+02 1.34690599967E+02 1.35183641973E+02 1.35596605384E+02 1.35925396487E+02 1.36165865760E+02 1.36313816958E+02 1.36365017120E+02 1.36315207460E+02 1.36160115603E+02 1.35895468891E+02 1.35517008493E+02 1.35020505555E+02 1.34401777757E+02 1.33656707670E+02 1.32781262487E+02 1.31771514749E+02 1.30623664898E+02 1.29334064917E+02 1.27899243551E+02 1.26315932906E+02 1.24581096402E+02 1.22691958089E+02 1.20646033576E+02 1.18441161568E+02 1.16075537496E+02 1.13547747501E+02 1.10856803954E+02 1.08002181436E+02 1.04983853806E+02 1.01802331547E+02 9.84586995169E+01 9.49546547859E+01 9.12925442119E+01 8.74754015383E+01 8.35069834736E+01 7.93918046888E+01 7.51351707546E+01 7.07432092285E+01 6.62228975059E+01 6.15820875707E+01 5.68295266669E+01 5.19748729071E+01 4.70287057516E+01 4.20025297711E+01 3.69087711121E+01 3.17607661248E+01 2.65727402319E+01 2.13597768806E+01 1.61377750354E+01 1.09233941977E+01 5.73398578738E+00 5.87509899918E-01 -4.49756381751E+00 -9.50237201276E+00 -1.44077913478E+01 -1.91945906461E+01 -2.38436022448E+01 -2.83359126110E+01 -3.26530726288E+01 -3.67773264908E+01 -4.06918586882E+01 -4.43810570629E+01 -4.78307893547E+01 -5.10286898586E+01 -5.39644508790E+01 -5.66301132142E+01 -5.90203469388E+01 -6.11327125457E+01 -6.29678896198E+01 -6.45298573542E+01 -6.58260076446E+01 -6.68671678247E+01 -6.76675050489E+01 -6.82442791283E+01 -6.86174042119E+01 -6.88087724659E+01 -6.88412841621E+01 -6.87375192112E+01 -6.85179731248E+01 -6.81987674978E+01 -6.77887296914E+01 -6.72857181050E+01 -6.66720490149E+01 -6.59088562819E+01 -6.49445957534E+01 -6.37672117778E+01 -6.23778807941E+01 -6.07787659156E+01 -5.89730911279E+01 -5.69652171478E+01 -5.47607193902E+01 -5.23664673068E+01 -4.97907052509E+01 -4.70431341583E+01 -4.41349939771E+01 -4.10791462132E+01 -3.78901562748E+01 -3.45843748913E+01 -3.11800183016E+01 -2.76972461097E+01 -2.41582365450E+01 -2.05872578368E+01 -1.70107353233E+01 -1.34573127097E+01 -9.95790701903E+00 -6.54575559248E+00 -3.25645419880E+00 -1.27984754417E-01 2.79926868670E+00 5.48251733556E+00 7.87657983473E+00 9.93391127602E+00 1.16046504992E+01 1.28366878039E+01 1.35757549163E+01 1.37655402680E+01 1.33478207010E+01 1.22627201614E+01 1.04480395930E+01 7.84797779024E+00 4.33062868506E+00 4.95454625747E-01 -4.93720196086E-02 5.55793005481E-03 -5.53107210197E-04 5.50439305759E-05 -5.47814748988E-06 5.45526353587E-07 -5.38958566037E-08 5.05987554021E-09 -3.28334087610E-10 -5.49388923268E-10 6 Number of nonzero Dij 1 1 7.83521654150E-01 1 2 -6.21757706398E-01 2 2 4.96429382132E-01 3 3 9.38123580251E-01 3 4 8.58216937144E-01 4 4 7.84575858498E-01 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 0 i j (l(j)) -1.63444364498E-01 Q_int -3.12402251693E-07 -3.18713193596E-07 -3.25151624892E-07 -3.31720121034E-07 -3.38421309502E-07 -3.45257870856E-07 -3.52232539804E-07 -3.59348106301E-07 -3.66607416662E-07 -3.74013374701E-07 -3.81568942892E-07 -3.89277143555E-07 -3.97141060068E-07 -4.05163838091E-07 -4.13348686836E-07 -4.21698880341E-07 -4.30217758787E-07 -4.38908729829E-07 -4.47775269962E-07 -4.56820925908E-07 -4.66049316041E-07 -4.75464131827E-07 -4.85069139309E-07 -4.94868180603E-07 -5.04865175446E-07 -5.15064122754E-07 -5.25469102229E-07 -5.36084275988E-07 -5.46913890226E-07 -5.57962276919E-07 -5.69233855551E-07 -5.80733134888E-07 -5.92464714778E-07 -6.04433287991E-07 -6.16643642097E-07 -6.29100661381E-07 -6.41809328796E-07 -6.54774727957E-07 -6.68002045174E-07 -6.81496571528E-07 -6.95263704986E-07 -7.09308952558E-07 -7.23637932507E-07 -7.38256376586E-07 -7.53170132342E-07 -7.68385165445E-07 -7.83907562082E-07 -7.99743531385E-07 -8.15899407922E-07 -8.32381654223E-07 -8.49196863372E-07 -8.66351761638E-07 -8.83853211171E-07 -9.01708212743E-07 -9.19923908553E-07 -9.38507585076E-07 -9.57466675986E-07 -9.76808765124E-07 -9.96541589535E-07 -1.01667304256E-06 -1.03721117700E-06 -1.05816420832E-06 -1.07954051795E-06 -1.10134865665E-06 -1.12359734790E-06 -1.14629549141E-06 -1.16945216666E-06 -1.19307663657E-06 -1.21717835117E-06 -1.24176695139E-06 -1.26685227291E-06 -1.29244435012E-06 -1.31855342009E-06 -1.34518992673E-06 -1.37236452489E-06 -1.40008808467E-06 -1.42837169577E-06 -1.45722667191E-06 -1.48666455535E-06 -1.51669712151E-06 -1.54733638372E-06 -1.57859459796E-06 -1.61048426780E-06 -1.64301814940E-06 -1.67620925661E-06 -1.71007086617E-06 -1.74461652303E-06 -1.77986004574E-06 -1.81581553203E-06 -1.85249736440E-06 -1.88992021589E-06 -1.92809905596E-06 -1.96704915646E-06 -2.00678609775E-06 -2.04732577492E-06 -2.08868440419E-06 -2.13087852931E-06 -2.17392502827E-06 -2.21784112001E-06 -2.26264437128E-06 -2.30835270371E-06 -2.35498440099E-06 -2.40255811612E-06 -2.45109287892E-06 -2.50060810363E-06 -2.55112359669E-06 -2.60265956463E-06 -2.65523662216E-06 -2.70887580045E-06 -2.76359855552E-06 -2.81942677678E-06 -2.87638279588E-06 -2.93448939554E-06 -2.99376981874E-06 -3.05424777796E-06 -3.11594746473E-06 -3.17889355924E-06 -3.24311124023E-06 -3.30862619511E-06 -3.37546463014E-06 -3.44365328102E-06 -3.51321942350E-06 -3.58419088433E-06 -3.65659605236E-06 -3.73046388995E-06 -3.80582394450E-06 -3.88270636028E-06 -3.96114189050E-06 -4.04116190962E-06 -4.12279842585E-06 -4.20608409403E-06 -4.29105222861E-06 -4.37773681703E-06 -4.46617253329E-06 -4.55639475182E-06 -4.64843956164E-06 -4.74234378079E-06 -4.83814497104E-06 -4.93588145294E-06 -5.03559232113E-06 -5.13731745996E-06 -5.24109755949E-06 -5.34697413173E-06 -5.45498952722E-06 -5.56518695205E-06 -5.67761048504E-06 -5.79230509544E-06 -5.90931666089E-06 -6.02869198578E-06 -6.15047881994E-06 -6.27472587778E-06 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