Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 3 2 2014 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.45000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 0.00000000000 1.40000000000 -10.04152760400 3P 3 1 6.00 0.00000000000 1.55000000000 -6.89117556000 3D 3 2 8.00 0.00000000000 1.50000000000 -1.85033609700 4S 4 0 2.00 0.00000000000 1.40000000000 -1.13527597000 4P 4 1 0.00 0.00000000000 1.55000000000 -0.65230847900 0 Version Number Cu Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 19.00000000000 Z valence -402.11898261600 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 867 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 3D 2 8.00 4S 0 2.00 4P 1 0.00 0.00000000000E+00 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-9.73644158388E-01 -9.56311655496E-01 -9.34014746475E-01 -9.06504694638E-01 -8.73568331479E-01 -8.35037393120E-01 -7.90798564676E-01 -7.40804070596E-01 -6.85082587084E-01 -6.23750160943E-01 -5.57020732409E-01 -4.85215741549E-01 -4.08772186333E-01 -3.28248362352E-01 -2.44326390328E-01 -1.57810499078E-01 -6.96199260633E-02 1.92247972899E-02 1.07623434541E-01 1.94426736045E-01 2.78477302942E-01 3.58661400887E-01 4.33971989946E-01 5.03582481861E-01 5.66929639843E-01 6.23802554660E-01 6.74432677112E-01 7.19577412531E-01 7.60586762958E-01 7.99438948583E-01 8.38726989758E-01 8.81574129059E-01 9.31452238772E-01 9.91874821157E-01 1.06593624990E+00 1.15567361800E+00 1.26124016740E+00 1.37990447698E+00 1.50493428827E+00 1.62449790466E+00 1.72083359836E+00 1.77011820833E+00 1.74373769575E+00 1.61206510306E+00 1.35242256329E+00 9.63872272452E-01 4.90783509245E-01 9.72006335047E-02 -5.42115650755E-03 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 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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 -6.68029224481E-01 1 2 -2.75351523119E+00 2 2 8.77671071214E+00 3 3 2.35831241624E+01 3 4 -3.55533421655E+01 4 4 5.16211314011E+01 5 5 2.12175412002E+02 5 6 -2.35239566826E+02 6 6 2.60374051531E+02 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.15000000000E+00 2 1.15000000000E+00 3 1.15000000000E+00 4 1.15000000000E+00 5 1.15000000000E+00 1 1 0 i j (l(j)) 3.17861979008E-01 Q_int 0.00000000000E+00 6.95809637994E-12 2.83101744021E-11 6.47944740017E-11 1.17178824880E-10 1.86261737436E-10 2.72873532519E-10 3.77877511368E-10 5.02171167135E-10 6.46687439454E-10 8.12396013565E-10 1.00030466553E-09 1.21146065521E-09 1.44695216855E-09 1.70790981109E-09 1.99550815427E-09 2.31096733656E-09 2.65555472121E-09 3.03058661265E-09 3.43743003359E-09 3.87750456491E-09 4.35228425053E-09 4.86329956960E-09 5.41213947823E-09 6.00045352332E-09 6.62995403091E-09 7.30241837166E-09 8.01969130622E-09 8.78368741318E-09 9.59639360252E-09 1.04598717176E-08 1.13762612285E-08 1.23477820205E-08 1.33767372802E-08 1.44655164834E-08 1.56165984876E-08 1.68325547337E-08 1.81160525596E-08 1.94698586305E-08 2.08968424892E-08 2.23999802315E-08 2.39823583100E-08 2.56471774716E-08 2.73977568328E-08 2.92375380980E-08 3.11700899255E-08 3.31991124466E-08 3.53284419423E-08 3.75620556848E-08 3.99040769474E-08 4.23587801899E-08 4.49305964265E-08 4.76241187792E-08 5.04441082279E-08 5.33954995593E-08 5.64834075252E-08 5.97131332151E-08 6.30901706519E-08 6.66202136175E-08 7.03091627168E-08 7.41631326889E-08 7.81884599725E-08 8.23917105358E-08 8.67796879797E-08 9.13594419230E-08 9.61382766808E-08 1.01123760245E-07 1.06323733577E-07 1.11746320227E-07 1.17399936285E-07 1.23293300681E-07 1.29435445842E-07 1.35835728723E-07 1.42503842219E-07 1.49449826976E-07 1.56684083612E-07 1.64217385368E-07 1.72060891188E-07 1.80226159269E-07 1.88725161069E-07 1.97570295813E-07 2.06774405493E-07 2.16350790402E-07 2.26313225192E-07 2.36675975508E-07 2.47453815186E-07 2.58662044058E-07 2.70316506367E-07 2.82433609829E-07 2.95030345359E-07 3.08124307468E-07 3.21733715388E-07 3.35877434917E-07 3.50575001023E-07 3.65846641241E-07 3.81713299877E-07 3.98196663047E-07 4.15319184598E-07 4.33104112914E-07 4.51575518663E-07 4.70758323499E-07 4.90678329767E-07 5.11362251232E-07 5.32837744878E-07 5.55133443806E-07 5.78278991276E-07 6.02305075928E-07 6.27243468223E-07 6.53127058152E-07 6.79989894244E-07 7.07867223933E-07 7.36795535322E-07 7.66812600392E-07 7.97957519713E-07 8.30270768696E-07 8.63794245458E-07 8.98571320336E-07 9.34646887123E-07 9.72067416071E-07 1.01088100874E-06 1.05113745473E-06 1.09288829041E-06 1.13618685962E-06 1.18108837656E-06 1.22764999079E-06 1.27593085446E-06 1.32599219199E-06 1.37789737200E-06 1.43171198186E-06 1.48750390474E-06 1.54534339937E-06 1.60530318254E-06 1.66745851446E-06 1.73188728707E-06 1.79867011542E-06 1.86789043219E-06 1.93963458548E-06 2.01399194003E-06 2.09105498186E-06 2.17091942660E-06 2.25368433154E-06 2.33945221154E-06 2.42832915897E-06 2.52042496781E-06 2.61585326198E-06 2.71473162820E-06 2.81718175337E-06 2.92332956671E-06 3.03330538686E-06 3.14724407400E-06 3.26528518729E-06 3.38757314769E-06 3.51425740649E-06 3.64549261958E-06 3.78143882778E-06 3.92226164344E-06 4.06813244341E-06 4.21922856873E-06 4.37573353122E-06 4.53783722723E-06 4.70573615867E-06 4.87963366182E-06 5.05974014396E-06 5.24627332820E-06 5.43945850673E-06 5.63952880289E-06 5.84672544226E-06 6.06129803308E-06 6.28350485640E-06 6.51361316625E-06 6.75189950017E-06 6.99865000045E-06 7.25416074647E-06 7.51873809858E-06 7.79269905374E-06 8.07637161354E-06 8.37009516491E-06 8.67422087393E-06 8.98911209329E-06 9.31514478379E-06 9.65270795045E-06 1.00022040936E-05 1.03640496755E-05 1.07386756033E-05 1.11265277286E-05 1.15280673638E-05 1.19437718170E-05 1.23741349450E-05 1.28196677252E-05 1.32808988479E-05 1.37583753279E-05 1.42526631387E-05 1.47643478673E-05 1.52940353921E-05 1.58423525847E-05 1.64099480347E-05 1.69974928009E-05 1.76056811874E-05 1.82352315472E-05 1.88868871125E-05 1.95614168553E-05 2.02596163759E-05 2.09823088235E-05 2.17303458476E-05 2.25046085827E-05 2.33060086670E-05 2.41354892961E-05 2.49940263129E-05 2.58826293356E-05 2.68023429239E-05 2.77542477862E-05 2.87394620281E-05 2.97591424437E-05 3.08144858519E-05 3.19067304786E-05 3.30371573864E-05 3.42070919543E-05 3.54179054074E-05 3.66710164001E-05 3.79678926540E-05 3.93100526515E-05 4.06990673890E-05 4.21365621892E-05 4.36242185772E-05 4.51637762200E-05 4.67570349346E-05 4.84058567633E-05 5.01121681223E-05 5.18779620233E-05 5.37053003725E-05 5.55963163481E-05 5.75532168601E-05 5.95782850955E-05 6.16738831499E-05 6.38424547516E-05 6.60865280775E-05 6.84087186684E-05 7.08117324427E-05 7.32983688154E-05 7.58715239238E-05 7.85341939652E-05 8.12894786483E-05 8.41405847653E-05 8.70908298855E-05 9.01436461773E-05 9.33025843613E-05 9.65713177997E-05 9.99536467272E-05 1.03453502627E-04 1.07074952756E-04 1.10822204832E-04 1.14699611874E-04 1.18711677214E-04 1.22863059683E-04 1.27158578970E-04 1.31603221171E-04 1.36202144529E-04 1.40960685366E-04 1.45884364222E-04 1.50978892213E-04 1.56250177596E-04 1.61704332564E-04 1.67347680283E-04 1.73186762157E-04 1.79228345357E-04 1.85479430596E-04 1.91947260185E-04 1.98639326356E-04 2.05563379875E-04 2.12727438953E-04 2.20139798459E-04 2.27809039458E-04 2.35744039064E-04 2.43953980650E-04 2.52448364388E-04 2.61237018172E-04 2.70330108900E-04 2.79738154155E-04 2.89472034284E-04 2.99543004885E-04 3.09962709739E-04 3.20743194171E-04 3.31896918876E-04 3.43436774225E-04 3.55376095051E-04 3.67728675956E-04 3.80508787133E-04 3.93731190734E-04 4.07411157806E-04 4.21564485799E-04 4.36207516681E-04 4.51357155673E-04 4.67030890624E-04 4.83246812058E-04 5.00023633897E-04 5.17380714906E-04 5.35338080865E-04 5.53916447504E-04 5.73137244226E-04 5.93022638635E-04 6.13595561914E-04 6.34879735066E-04 6.56899696049E-04 6.79680827851E-04 7.03249387517E-04 7.27632536168E-04 7.52858370052E-04 7.78955952651E-04 8.05955347890E-04 8.33887654473E-04 8.62785041403E-04 8.92680784699E-04 9.23609305379E-04 9.55606208734E-04 9.88708324938E-04 1.02295375104E-03 1.05838189442E-03 1.09503351763E-03 1.13295078491E-03 1.17217731014E-03 1.21275820651E-03 1.25474013787E-03 1.29817137175E-03 1.34310183433E-03 1.38958316709E-03 1.43766878552E-03 1.48741393979E-03 1.53887577742E-03 1.59211340814E-03 1.64718797088E-03 1.70416270310E-03 1.76310301239E-03 1.82407655053E-03 1.88715329001E-03 1.95240560319E-03 2.01990834406E-03 2.08973893279E-03 2.16197744310E-03 2.23670669259E-03 2.31401233605E-03 2.39398296197E-03 2.47671019221E-03 2.56228878506E-03 2.65081674170E-03 2.74239541620E-03 2.83712962928E-03 2.93512778572E-03 3.03650199581E-03 3.14136820068E-03 3.24984630192E-03 3.36206029544E-03 3.47813840970E-03 3.59821324858E-03 3.72242193893E-03 3.85090628293E-03 3.98381291550E-03 4.12129346685E-03 4.26350473033E-03 4.41060883575E-03 4.56277342840E-03 4.72017185380E-03 4.88298334848E-03 5.05139323695E-03 5.22559313495E-03 5.40578115930E-03 5.59216214447E-03 5.78494786602E-03 5.98435727123E-03 6.19061671701E-03 6.40396021538E-03 6.62462968666E-03 6.85287522065E-03 7.08895534595E-03 7.33313730777E-03 7.58569735425E-03 7.84692103172E-03 8.11710348904E-03 8.39654979123E-03 8.68557524266E-03 8.98450572013E-03 9.29367801582E-03 9.61344019072E-03 9.94415193840E-03 1.02861849596E-02 1.06399233481E-02 1.10057639871E-02 1.13841169581E-02 1.17754059606E-02 1.21800687442E-02 1.25985575530E-02 1.30313395818E-02 1.34788974457E-02 1.39417296618E-02 1.44203511444E-02 1.49152937131E-02 1.54271066143E-02 1.59563570567E-02 1.65036307595E-02 1.70695325149E-02 1.76546867649E-02 1.82597381912E-02 1.88853523194E-02 1.95322161372E-02 2.02010387268E-02 2.08925519103E-02 2.16075109098E-02 2.23466950208E-02 2.31109082982E-02 2.39009802569E-02 2.47177665836E-02 2.55621498619E-02 2.64350403088E-02 2.73373765226E-02 2.82701262414E-02 2.92342871111E-02 3.02308874627E-02 3.12609870971E-02 3.23256780765E-02 3.34260855219E-02 3.45633684133E-02 3.57387203931E-02 3.69533705696E-02 3.82085843185E-02 3.95056640809E-02 4.08459501541E-02 4.22308214739E-02 4.36616963833E-02 4.51400333867E-02 4.66673318826E-02 4.82451328740E-02 4.98750196496E-02 5.15586184310E-02 5.32975989820E-02 5.50936751719E-02 5.69486054875E-02 5.88641934861E-02 6.08422881822E-02 6.28847843579E-02 6.49936227901E-02 6.71707903814E-02 6.94183201861E-02 7.17382913179E-02 7.41328287272E-02 7.66041028325E-02 7.91543289919E-02 8.17857667981E-02 8.45007191775E-02 8.73015312757E-02 9.01905891074E-02 9.31703179482E-02 9.62431804447E-02 9.94116744153E-02 1.02678330314E-01 1.06045708329E-01 1.09516395075E-01 1.13092999863E-01 1.16778150481E-01 1.20574488475E-01 1.24484663869E-01 1.28511329287E-01 1.32657133414E-01 1.36924713770E-01 1.41316688714E-01 1.45835648636E-01 1.50484146269E-01 1.55264686059E-01 1.60179712520E-01 1.65231597500E-01 1.70422626287E-01 1.75754982475E-01 1.81230731497E-01 1.86851802751E-01 1.92619970224E-01 1.98536831520E-01 2.04603785202E-01 2.10822006345E-01 2.17192420216E-01 2.23715673966E-01 2.30392106251E-01 2.37221714685E-01 2.44204121021E-01 2.51338533995E-01 2.58623709725E-01 2.66057909620E-01 2.73638855717E-01 2.81363683412E-01 2.89228891542E-01 2.97230289824E-01 3.05362943649E-01 3.13621116290E-01 3.21998208587E-01 3.30486696232E-01 3.39078064827E-01 3.47762742907E-01 3.56530033223E-01 3.65368042613E-01 3.74263610894E-01 3.83202239253E-01 3.92168018759E-01 4.01143559680E-01 4.10109922428E-01 4.19046551067E-01 4.27931210464E-01 4.36739928300E-01 4.45446943320E-01 4.54024661355E-01 4.62443620835E-01 4.70672469669E-01 4.78677955575E-01 4.86424932083E-01 4.93876382656E-01 5.00993465500E-01 5.07735581818E-01 5.14060470362E-01 5.19924331271E-01 5.25281982213E-01 5.30087049885E-01 5.34292199848E-01 5.37849407566E-01 5.40710273285E-01 5.42826383070E-01 5.44149717858E-01 5.44633111795E-01 5.44230760384E-01 5.42898778036E-01 5.40595803515E-01 5.37283650460E-01 5.32927998655E-01 5.27499120026E-01 5.20972631423E-01 5.13330264226E-01 5.04560638589E-01 4.94660027914E-01 4.83633096882E-01 4.71493594240E-01 4.58264979611E-01 4.43980962118E-01 4.28685927589E-01 4.12435230985E-01 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