Generated using "atomic" code by A. Dal Corso (espresso distribution) Author: Hande Ustunel Generation date: 30Jan2006 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1 3.0000000E+00 L component and cutoff radius for Local Potential nl pn l occ Rcut Rcut US E pseu 4D 3 2 10.00 1.00000000000 2.00000000000 -1.37524736006 4D 3 2 0.00 1.00000000000 2.00000000000 1.50000000000 5S 1 0 0.00 2.00000000000 2.50000000000 -0.35000000000 5S 1 0 2.00 2.00000000000 2.50000000000 -0.62374923652 5P 2 1 1.00 3.00000000000 3.00000000000 -0.19866755225 0 Version Number In Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 13.00000000000 Z valence -115.02314092177 Total energy 30.0 300.00 Suggested cutoff for wfc and rho 2 Max angular momentum component 1241 Number of points in mesh 3 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4D 2 10.00 5S 0 2.00 5P 1 1.00 1.86098360317E-05 1.88439189524E-05 1.90809462738E-05 1.93209550319E-05 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2.38096450868E+01 2.44917013314E+01 2.50441973983E+01 2.54587621256E+01 2.57277056800E+01 2.58441849609E+01 2.58023775185E+01 2.55976620247E+01 2.52268027815E+01 2.46881353371E+01 2.39817495747E+01 2.31096661540E+01 2.20760016008E+01 2.08871166776E+01 1.95517422735E+01 1.80810764550E+01 1.64888459615E+01 1.47913256217E+01 1.30073044292E+01 1.11580317308E+01 9.26674423771E+00 7.36158197063E+00 5.44483292102E+00 3.78849697776E+00 3.47153052885E+00 3.26015643420E+00 2.94257756899E+00 2.57088474365E+00 2.16945492880E+00 1.76304953744E+00 1.37321054867E+00 1.01782631501E+00 7.10451994721E-01 4.59777763844E-01 2.69275765866E-01 1.37111757096E-01 5.64256260318E-02 1.61122241824E-02 2.26662477498E-03 4.97245752426E-04 4.88735238672E-04 4.79390067915E-04 4.69516177871E-04 4.57438241319E-04 4.47610672027E-04 2.00 2.50 5S 6 Number of nonzero Dij 1 1 -3.35699005859E+00 1 2 2.96052404015E-01 2 2 3.04115497070E-01 3 3 -8.44117661645E-02 3 4 -1.03084903364E-01 4 4 -1.24785423154E-01 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 2 i j (l(j)) 4.85208471422E-01 Q_int 1.54536780285E-27 1.66572746194E-27 1.79546123088E-27 1.93529920425E-27 2.08602833944E-27 2.24849688532E-27 2.42361915595E-27 2.61238067591E-27 2.81584372657E-27 3.03515332416E-27 3.27154366353E-27 3.52634506376E-27 3.80099145467E-27 4.09702844652E-27 4.41612202810E-27 4.76006794232E-27 5.13080179200E-27 5.53040993275E-27 5.96114121422E-27 6.42541963578E-27 6.92585798796E-27 7.46527255624E-27 8.04669897012E-27 8.67340928651E-27 9.34893040372E-27 1.00770639095E-26 1.08619074751E-26 1.17078779153E-26 1.26197360449E-26 1.36026134705E-26 1.46620414699E-26 1.58039821193E-26 1.70348618465E-26 1.83616075960E-26 1.97916858115E-26 2.13331444545E-26 2.29946582948E-26 2.47855777297E-26 2.67159814040E-26 2.87967329291E-26 3.10395420198E-26 3.34570303920E-26 3.60628027931E-26 3.88715235648E-26 4.18989991687E-26 4.51622671390E-26 4.86796919640E-26 5.24710684345E-26 5.65577330416E-26 6.09626840513E-26 6.57107109296E-26 7.08285338492E-26 7.63449540607E-26 8.22910159757E-26 8.87001818734E-26 9.56085202142E-26 1.03054908620E-25 1.11081252663E-25 1.19732721695E-25 1.29058003046E-25 1.39109576015E-25 1.49944007209E-25 1.61622268875E-25 1.74210082033E-25 1.87778286329E-25 2.02403238693E-25 2.18167243052E-25 2.35159013502E-25 2.53474173563E-25 2.73215794311E-25 2.94494974425E-25 3.17431465409E-25 3.42154345514E-25 3.68802746139E-25 3.97526634815E-25 4.28487659164E-25 4.61860056600E-25 4.97831634865E-25 5.36604828953E-25 5.78397840332E-25 6.23445864905E-25 6.72002416612E-25 7.24340754107E-25 7.80755418564E-25 8.41563891247E-25 9.07108380177E-25 9.77757745955E-25 1.05390957758E-24 1.13599242993E-24 1.22446823551E-24 1.31983490407E-24 1.42262912459E-24 1.53342938567E-24 1.65285923097E-24 1.78159076833E-24 1.92034845212E-24 2.06991316025E-24 2.23112658862E-24 2.40489598792E-24 2.59219926928E-24 2.79409050759E-24 3.01170587350E-24 3.24627002732E-24 3.49910301101E-24 3.77162767684E-24 4.06537769475E-24 4.38200618326E-24 4.72329501262E-24 5.09116483250E-24 5.48768588078E-24 5.91508963403E-24 6.37578136550E-24 6.87235368106E-24 7.40760110953E-24 7.98453582922E-24 8.60640461936E-24 9.27670713186E-24 9.99921558602E-24 1.07779959972E-23 1.16174310591E-23 1.25222448074E-23 1.34975292057E-23 1.45487728007E-23 1.56818916097E-23 1.69032624143E-23 1.82197586462E-23 1.96387890683E-23 2.11683394689E-23 2.28170176026E-23 2.45941016316E-23 2.65095923400E-23 2.85742694142E-23 3.07997521076E-23 3.31985646291E-23 3.57842066250E-23 3.85712291500E-23 4.15753165554E-23 4.48133747549E-23 4.83036263648E-23 5.20657132545E-23 5.61208070835E-23 6.04917284482E-23 6.52030753074E-23 7.02813614115E-23 7.57551655113E-23 8.16552921896E-23 8.80149452178E-23 9.48699144146E-23 1.02258777059E-22 1.10223114987E-22 1.18807748602E-22 1.28060989106E-22 1.38034910378E-22 1.48785642026E-22 1.60373685265E-22 1.72864253395E-22 1.86327638801E-22 2.00839608527E-22 2.16481830671E-22 2.33342333981E-22 2.51516003247E-22 2.71105113284E-22 2.92219904489E-22 3.14979203243E-22 3.39511090614E-22 3.65953623159E-22 3.94455609850E-22 4.25177449519E-22 4.58292033525E-22 4.93985718723E-22 5.32459376211E-22 5.73929521763E-22 6.18629534301E-22 6.66810969261E-22 7.18744974263E-22 7.74723815027E-22 8.35062520139E-22 9.00100653918E-22 9.70204227359E-22 1.04576775791E-21 1.12721648968E-21 1.21500878655E-21 1.30963871167E-21 1.41163880790E-21 1.52158309471E-21 1.64009029862E-21 1.76782733512E-21 1.90551306184E-21 2.05392232404E-21 2.21389031513E-21 2.38631727683E-21 2.57217356544E-21 2.77250511262E-21 2.98843931152E-21 3.22119136135E-21 3.47207110606E-21 3.74249040569E-21 4.03397108177E-21 4.34815348160E-21 4.68680570955E-21 5.05183357726E-21 5.44529132889E-21 5.86939320162E-21 6.32652588663E-21 6.81926196047E-21 7.35037436263E-21 7.92285200060E-21 8.53991657036E-21 9.20504068693E-21 9.92196742696E-21 1.06947313934E-20 1.15276814209E-20 1.24255050491E-20 1.33932549028E-20 1.44363771263E-20 1.55607420319E-20 1.67726771362E-20 1.80790027690E-20 1.94870704558E-20 2.10048042889E-20 2.26407455221E-20 2.44041006372E-20 2.63047931550E-20 2.83535194810E-20 3.05618091013E-20 3.29420894658E-20 3.55077559257E-20 3.82732471175E-20 4.12541262186E-20 4.44671685308E-20 4.79304558860E-20 5.16634784036E-20 5.56872441745E-20 6.00243974863E-20 6.46993462572E-20 6.97383993952E-20 7.51699148548E-20 8.10244592249E-20 8.73349797468E-20 9.41369897291E-20 1.01468768403E-19 1.09371576346E-19 1.17889887678E-19 1.27071640347E-19 1.36968505908E-19 1.47636180307E-19 1.59134697324E-19 1.71528766415E-19 1.84888136876E-19 1.99287990365E-19 2.14809363999E-19 2.31539606400E-19 2.49572869260E-19 2.69010637193E-19 2.89962298854E-19 3.12545762535E-19 3.36888119714E-19 3.63126360277E-19 3.91408143444E-19 4.21892628746E-19 4.54751371712E-19 4.90169289322E-19 5.28345700652E-19 5.69495448567E-19 6.13850108779E-19 6.61659293068E-19 7.13192054008E-19 7.68738399090E-19 8.28610922782E-19 8.93146565696E-19 9.62708510758E-19 1.03768822708E-18 1.11850767298E-18 1.20562167064E-18 1.29952046565E-18 1.40073248594E-18 1.50982731557E-18 1.62741890015E-18 1.75416900188E-18 1.89079092373E-18 2.03805352359E-18 2.19678554120E-18 2.36788026190E-18 2.55230054377E-18 2.75108423621E-18 2.96535002056E-18 3.19630370567E-18 3.44524501367E-18 3.71357489438E-18 4.00280340931E-18 4.31455822970E-18 4.65059379649E-18 5.01280119362E-18 5.40321879035E-18 5.82404371245E-18 6.27764420677E-18 6.76657296888E-18 7.29358150865E-18 7.86163563472E-18 8.47393214497E-18 9.13391681685E-18 9.84530379897E-18 1.06120965129E-17 1.14386101828E-17 1.23294961201E-17 1.32897678992E-17 1.43248295718E-17 1.54405060791E-17 1.66430760324E-17 1.79393070462E-17 1.93364938245E-17 2.08424992121E-17 2.24657984437E-17 2.42155268396E-17 2.61015312156E-17 2.81344252968E-17 3.03256494481E-17 3.26875350559E-17 3.52333739241E-17 3.79774930760E-17 4.09353353803E-17 4.41235464583E-17 4.75600683589E-17 5.12642405289E-17 5.52569086487E-17 5.95605419431E-17 6.41993596294E-17 6.91994672138E-17 7.45890034031E-17 8.03982984577E-17 8.66600448791E-17 9.34094813898E-17 1.00684591243E-16 1.08526315979E-16 1.16978785823E-16 1.26089568039E-16 1.35909934615E-16 1.46495150803E-16 1.57904786128E-16 1.70203049624E-16 1.83459151174E-16 1.97747690998E-16 2.13149079468E-16 2.29749989633E-16 2.47643844970E-16 2.66931345142E-16 2.87721032689E-16 3.10129903862E-16 3.34284067032E-16 3.60319452372E-16 3.88382576821E-16 4.18631368615E-16 4.51236056045E-16 4.86380125428E-16 5.24261353694E-16 5.65092921391E-16 6.09104612371E-16 6.56544106923E-16 7.07678375606E-16 7.62795181650E-16 8.22204700359E-16 8.86241264652E-16 9.55265246536E-16 1.02966508513E-15 1.10985947263E-15 1.19629971051E-15 1.28947224929E-15 1.38990142602E-15 1.49815241503E-15 1.61483440850E-15 1.74060404468E-15 1.87616910323E-15 2.02229248817E-15 2.17979652129E-15 2.34956756967E-15 2.53256103387E-15 2.72980672440E-15 2.94241465704E-15 3.17158129951E-15 3.41859630461E-15 3.68484976780E-15 3.97184004995E-15 4.28118220946E-15 4.61461709102E-15 4.97402112221E-15 5.36141687317E-15 5.77898443860E-15 6.22907370627E-15 6.71421758107E-15 7.23714623885E-15 7.80080249057E-15 8.40835834290E-15 9.06323284867E-15 9.76911134755E-15 1.05299662053E-14 1.13500791679E-14 1.22340654576E-14 1.31868997441E-14 1.42139441401E-14 1.53209783760E-14 1.65142323250E-14 1.78004210620E-14 1.91867826515E-14 2.06811188803E-14 2.22918391608E-14 2.40280078549E-14 2.58993952830E-14 2.79165327058E-14 3.00907715877E-14 3.24343474767E-14 3.49604488586E-14 3.76832913740E-14 4.06181978153E-14 4.37816843538E-14 4.71915534832E-14 5.08669942002E-14 5.48286899885E-14 5.90989352124E-14 6.37017605750E-14 6.86630683473E-14 7.40107781294E-14 7.97749839634E-14 8.59881236822E-14 9.26851614481E-14 9.99037845065E-14 1.07684615264E-13 1.16071439883E-13 1.25111454677E-13 1.34855531700E-13 1.45358505016E-13 1.56679479265E-13 1.68882162258E-13 1.82035223479E-13 1.96212680503E-13 2.11494315506E-13 2.27966124220E-13 2.45720799849E-13 2.64858254666E-13 2.85486182241E-13 3.07720663450E-13 3.31686819678E-13 3.57519516896E-13 3.85364124571E-13 4.15377333671E-13 4.47728038389E-13 4.82598286517E-13 5.20184303849E-13 5.60697598354E-13 6.04366150339E-13 6.51435695300E-13 7.02171106686E-13 7.56857886334E-13 8.15803770988E-13 8.79340463922E-13 9.47825501416E-13 1.02164426459E-12 1.10121214792E-12 1.18697689660E-12 1.27942112621E-12 1.37906503715E-12 1.48646934372E-12 1.60223842784E-12 1.72702374027E-12 1.86152746481E-12 2.00650647054E-12 2.16277657333E-12 2.33121711867E-12 2.51277593777E-12 2.70847467531E-12 2.91941454037E-12 3.14678250062E-12 3.39185796297E-12 3.65601997095E-12 3.94075496385E-12 4.24766514182E-12 4.57847747700E-12 4.93505343516E-12 5.31939944437E-12 5.73367818798E-12 6.18022076886E-12 6.66153982844E-12 7.18034367959E-12 7.73955155023E-12 8.34231000017E-12 8.99201063041E-12 9.69230916129E-12 1.04471459976E-11 1.12607684176E-11 1.21377544249E-11 1.30830385439E-11 1.41019395758E-11 1.52001905104E-11 1.63839707689E-11 1.76599410084E-11 1.90352805287E-11 2.05177277517E-11 2.21156236581E-11 2.38379587636E-11 2.56944237174E-11 2.76954637357E-11 2.98523374403E-11 3.21771801969E-11 3.46830722821E-11 3.73841126121E-11 4.02954978664E-11 4.34336081832E-11 4.68160991101E-11 5.04620010689E-11 5.43918262675E-11 5.86276841721E-11 6.31934058608E-11 6.81146780267E-11 7.34191875097E-11 7.91367769228E-11 8.52996126588E-11 9.19423657091E-11 9.91024066396E-11 1.06820015865E-10 1.15138610125E-10 1.24104986663E-10 1.33769586567E-10 1.44186778135E-10 1.55415163011E-10 1.67517905449E-10 1.80563087668E-10 1.94624092700E-10 2.09780017072E-10 2.26116115505E-10 2.43724280463E-10 2.62703558767E-10 2.83160708551E-10 3.05210799641E-10 3.28977860421E-10 3.54595575402E-10 3.82208036714E-10 4.11970554229E-10 4.44050528958E-10 4.78628394102E-10 5.15898629064E-10 5.56070852974E-10 5.99371005053E-10 6.46042610525E-10 6.96348153125E-10 7.50570550130E-10 8.09014741067E-10 8.72009402337E-10 9.39908797551E-10 1.01309476210E-09 1.09197885701E-09 1.17700467517E-09 1.26865034122E-09 1.36743119040E-09 1.47390267305E-09 1.58866346751E-09 1.71235885451E-09 1.84568432930E-09 1.98938952395E-09 2.14428240899E-09 2.31123383689E-09 2.49118243588E-09 2.68513987877E-09 2.89419657066E-09 3.11952777052E-09 3.36240019528E-09 3.62417913327E-09 3.90633611502E-09 4.21045717188E-09 4.53825175274E-09 4.89156231192E-09 5.27237466663E-09 5.68282913946E-09 6.12523257964E-09 6.60207131338E-09 7.11602510295E-09 7.66998219199E-09 8.26705551266E-09 8.91060016488E-09 9.60423224519E-09 1.03518491407E-08 1.11576513994E-08 1.20261663078E-08 1.29622732821E-08 1.39712312615E-08 1.50587081941E-08 1.62308128509E-08 1.74941290736E-08 1.88557527174E-08 2.03233314382E-08 2.19051075893E-08 2.36099644249E-08 2.54474759233E-08 2.74279604468E-08 2.95625386002E-08 3.18631955549E-08 3.43428482184E-08 3.70154176306E-08 3.98959069682E-08 4.30004855981E-08 4.63465796729E-08 4.99529697384E-08 5.38398959198E-08 5.80291712803E-08 6.25443039504E-08 6.74106287626E-08 7.26554490662E-08 7.83081895466E-08 8.44005609236E-08 9.09667373691E-08 9.80435477349E-08 1.05670681562E-07 1.13890911069E-07 1.22750330367E-07 1.32298613179E-07 1.42589290539E-07 1.53680050007E-07 1.65633058076E-07 1.78515307518E-07 1.92398991635E-07 2.07361907517E-07 2.23487890464E-07 2.40867282095E-07 2.59597434610E-07 2.79783254136E-07 3.01537786081E-07 3.24982845744E-07 3.50249697731E-07 3.77479787857E-07 4.06825531692E-07 4.38451163973E-07 4.72533653720E-07 5.09263690025E-07 5.48846743981E-07 5.91504212641E-07 6.37474651249E-07 6.87015100655E-07 7.40402517110E-07 7.97935312427E-07 8.59935012882E-07 9.26748046055E-07 9.98747665496E-07 1.07633602361E-06 1.15994640434E-06 1.25004562783E-06 1.34713664021E-06 1.45176130282E-06 1.56450339600E-06 1.68599185410E-06 1.81690424916E-06 1.95797054250E-06 2.10997712465E-06 2.27377116563E-06 2.45026529933E-06 2.64044266753E-06 2.84536235108E-06 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