Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 13 5 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 0.00000000000 1.35000000000 -9.49834276500 3P 3 1 6.00 0.00000000000 1.40000000000 -6.12996941000 3D 3 2 10.00 0.00000000000 1.60000000000 -0.74531401300 4S 4 0 2.00 0.00000000000 1.35000000000 -0.43943839100 4P 4 1 0.00 0.00000000000 1.40000000000 -0.08199154900 0 Version Number Zn Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 20.00000000000 Z valence -461.47730836100 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 943 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 10.00 4S 0 2.00 4P 1 0.00 0.00000000000E+00 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-2.31584074387E-02 -2.42983010455E-02 -2.54926127787E-02 -2.67437958591E-02 -2.80544025391E-02 -2.94270854167E-02 -3.08646017376E-02 -3.23698146211E-02 -3.39456974341E-02 -3.55953349372E-02 -3.73219271351E-02 -3.91287909880E-02 -4.10193628658E-02 -4.29972015104E-02 -4.50659888446E-02 -4.72295333095E-02 -4.94917700018E-02 -5.18567636933E-02 -5.43287082886E-02 -5.69119292705E-02 -5.96108825463E-02 -6.24301561554E-02 -6.53744681042E-02 -6.84486673731E-02 -7.16577305561E-02 -7.50067617314E-02 -7.85009884442E-02 -8.21457586716E-02 -8.59465377622E-02 -8.99089015070E-02 -9.40385327201E-02 -9.83412121047E-02 -1.02822812824E-01 -1.07489289339E-01 -1.12346669678E-01 -1.17401041817E-01 -1.22658543739E-01 -1.28125346626E-01 -1.33807642479E-01 -1.39711624326E-01 -1.45843470392E-01 -1.52209322001E-01 -1.58815262579E-01 -1.65667294784E-01 -1.72771313482E-01 -1.80133080846E-01 -1.87758194910E-01 -1.95652061721E-01 -2.03819859602E-01 -2.12266508149E-01 -2.20996629015E-01 -2.30014511417E-01 -2.39324069941E-01 -2.48928807333E-01 -2.58831769513E-01 -2.69035506281E-01 -2.79542025578E-01 -2.90352750986E-01 -3.01468478782E-01 -3.12889332674E-01 -3.24614724320E-01 -3.36643309153E-01 -3.48972950598E-01 -3.61600680256E-01 -3.74522668149E-01 -3.87734189501E-01 -4.01229604217E-01 -4.15002333567E-01 -4.29044851170E-01 -4.43348673476E-01 -4.57904365328E-01 -4.72701547703E-01 -4.87728918923E-01 -5.02974285371E-01 -5.18424598723E-01 -5.34066010037E-01 -5.49883926368E-01 -5.65863085891E-01 -5.81987632858E-01 -5.98241209718E-01 -6.14607045348E-01 -6.31068055599E-01 -6.47606933599E-01 -6.64206244503E-01 -6.80848498916E-01 -6.97516217525E-01 -7.14191961429E-01 -7.30858328599E-01 -7.47497902973E-01 -7.64093134133E-01 -7.80626146412E-01 -7.97078441783E-01 -8.13430494104E-01 -8.29661194817E-01 -8.45747144258E-01 -8.61661743310E-01 -8.77374079093E-01 -8.92847556391E-01 -9.08038268572E-01 -9.22893062355E-01 -9.37347294107E-01 -9.51322243129E-01 -9.64722184517E-01 -9.77431120408E-01 -9.89309177434E-01 -1.00018871960E+00 -1.00987021544E+00 -1.01811796508E+00 -1.02465578930E+00 -1.02916286505E+00 -1.03126989878E+00 -1.03055592972E+00 -1.02654607535E+00 -1.01871064365E+00 -1.00646607196E+00 -9.89178266284E-01 -9.66168956874E-01 -9.36725778332E-01 -9.00116822643E-01 -8.55610432030E-01 -8.02501006191E-01 -7.40141491097E-01 -6.67983103066E-01 -5.85622538400E-01 -4.92856566751E-01 -3.89743288930E-01 -2.76668601227E-01 -1.54415331341E-01 -2.42312259772E-02 1.12109704322E-01 2.52259904744E-01 3.93274766904E-01 5.31625035452E-01 6.63259780148E-01 7.83736798569E-01 8.88438714998E-01 9.72892881540E-01 1.03321017256E+00 1.06665018970E+00 1.07230556813E+00 1.05187242456E+00 1.01043217515E+00 9.57104904814E-01 9.05336132789E-01 8.72433687226E-01 8.77761334850E-01 9.38693551356E-01 1.06303352953E+00 1.23580750134E+00 1.39946014005E+00 1.40677022204E+00 1.17920960187E+00 9.17767140963E-01 6.65051945532E-01 4.31086612314E-01 2.30514591624E-01 7.98911848663E-02 -2.66688055069E-03 -2.11401760712E-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 9 Number of nonzero Dij 1 1 -6.97688453471E+00 1 2 2.93919959557E+00 2 2 6.33524210561E-01 3 3 -2.63697951616E+00 3 4 -4.88735074923E+00 4 4 8.39719222201E+00 5 5 2.90620393002E+01 5 6 -4.92581798643E+01 6 6 8.20570548438E+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 4 1.10000000000E+00 5 1.10000000000E+00 1 1 0 i j (l(j)) 3.38439751641E-01 Q_int 0.00000000000E+00 1.34880160392E-12 5.48626100989E-12 1.25529988468E-11 2.26951768466E-11 3.60646986814E-11 5.28194178266E-11 7.31233526923E-11 9.71469092728E-11 1.25067111573E-10 1.57067840077E-10 1.93340078545E-10 2.34082169402E-10 2.79500078050E-10 3.29807666367E-10 3.85226975747E-10 4.45988519988E-10 5.12331588361E-10 5.84504559235E-10 6.62765224588E-10 7.47381125810E-10 8.38629901150E-10 9.36799645245E-10 1.04218928111E-09 1.15510894504E-09 1.27588038487E-09 1.40483737200E-09 1.54232612775E-09 1.68870576442E-09 1.84434874172E-09 2.00964133886E-09 2.18498414308E-09 2.37079255506E-09 2.56749731174E-09 2.77554502732E-09 2.99539875283E-09 3.22753855511E-09 3.47246211578E-09 3.73068535082E-09 4.00274305159E-09 4.28918954799E-09 4.59059939435E-09 4.90756807918E-09 5.24071275916E-09 5.59067301860E-09 5.95811165494E-09 6.34371549140E-09 6.74819621749E-09 7.17229125858E-09 7.61676467530E-09 8.08240809390E-09 8.57004166864E-09 9.08051507723E-09 9.61470855052E-09 1.01735339376E-08 1.07579358073E-08 1.13688925881E-08 1.20074177461E-08 1.26745610050E-08 1.33714096061E-08 1.40990896134E-08 1.48587672622E-08 1.56516503543E-08 1.64789897012E-08 1.73420806170E-08 1.82422644619E-08 1.91809302390E-08 2.01595162457E-08 2.11795117820E-08 2.22424589167E-08 2.33499543149E-08 2.45036511273E-08 2.57052609446E-08 2.69565558190E-08 2.82593703546E-08 2.96156038690E-08 3.10272226301E-08 3.24962621678E-08 3.40248296661E-08 3.56151064364E-08 3.72693504753E-08 3.89898991105E-08 4.07791717362E-08 4.26396726429E-08 4.45739939435E-08 4.65848185993E-08 4.86749235495E-08 5.08471829481E-08 5.31045715102E-08 5.54501679741E-08 5.78871586803E-08 6.04188412736E-08 6.30486285311E-08 6.57800523210E-08 6.86167676970E-08 7.15625571315E-08 7.46213348941E-08 7.77971515794E-08 8.10941987885E-08 8.45168139714E-08 8.80694854336E-08 9.17568575142E-08 9.55837359398E-08 9.95550933619E-08 1.03676075082E-07 1.07952004974E-07 1.12388391604E-07 1.16990934566E-07 1.21765531024E-07 1.26718282489E-07 1.31855501813E-07 1.37183720435E-07 1.42709695862E-07 1.48440419416E-07 1.54383124234E-07 1.60545293548E-07 1.66934669247E-07 1.73559260723E-07 1.80427354031E-07 1.87547521345E-07 1.94928630752E-07 2.02579856369E-07 2.10510688805E-07 2.18730945985E-07 2.27250784340E-07 2.36080710373E-07 2.45231592623E-07 2.54714674039E-07 2.64541584771E-07 2.74724355392E-07 2.85275430582E-07 2.96207683266E-07 3.07534429240E-07 3.19269442288E-07 3.31426969822E-07 3.44021749048E-07 3.57069023681E-07 3.70584561233E-07 3.84584670885E-07 3.99086221969E-07 4.14106663079E-07 4.29664041827E-07 4.45777025281E-07 4.62464921082E-07 4.79747699299E-07 4.97646015007E-07 5.16181231646E-07 5.35375445170E-07 5.55251509016E-07 5.75833059922E-07 5.97144544623E-07 6.19211247454E-07 6.42059318893E-07 6.65715805070E-07 6.90208678280E-07 7.15566868538E-07 7.41820296200E-07 7.68999905693E-07 7.97137700393E-07 8.26266778689E-07 8.56421371272E-07 8.87636879684E-07 9.19949916186E-07 9.53398344978E-07 9.88021324812E-07 1.02385935306E-06 1.06095431129E-06 1.09934951234E-06 1.13908974909E-06 1.18022134474E-06 1.22279220497E-06 1.26685187175E-06 1.31245157899E-06 1.35964431013E-06 1.40848485765E-06 1.45902988461E-06 1.51133798827E-06 1.56546976590E-06 1.62148788275E-06 1.67945714246E-06 1.73944455970E-06 1.80151943541E-06 1.86575343452E-06 1.93222066632E-06 2.00099776760E-06 2.07216398855E-06 2.14580128161E-06 2.22199439334E-06 2.30083095940E-06 2.38240160274E-06 2.46680003516E-06 2.55412316227E-06 2.64447119205E-06 2.73794774707E-06 2.83465998055E-06 2.93471869629E-06 3.03823847278E-06 3.14533779141E-06 3.25613916911E-06 3.37076929544E-06 3.48935917438E-06 3.61204427085E-06 3.73896466233E-06 3.87026519548E-06 4.00609564821E-06 4.14661089713E-06 4.29197109076E-06 4.44234182859E-06 4.59789434620E-06 4.75880570673E-06 4.92525899873E-06 5.09744354080E-06 5.27555509318E-06 5.45979607651E-06 5.65037579794E-06 5.84751068501E-06 6.05142452742E-06 6.26234872698E-06 6.48052255608E-06 6.70619342491E-06 6.93961715772E-06 7.18105827851E-06 7.43079030633E-06 7.68909606067E-06 7.95626797718E-06 8.23260843406E-06 8.51843008959E-06 8.81405623106E-06 9.11982113555E-06 9.43607044293E-06 9.76316154154E-06 1.01014639669E-05 1.04513598141E-05 1.08132441637E-05 1.11875255230E-05 1.15746262810E-05 1.19749831802E-05 1.23890478029E-05 1.28172870757E-05 1.32601837891E-05 1.37182371368E-05 1.41919632717E-05 1.46818958814E-05 1.51885867833E-05 1.57126065396E-05 1.62545450933E-05 1.68150124257E-05 1.73946392365E-05 1.79940776462E-05 1.86140019231E-05 1.92551092348E-05 1.99181204246E-05 2.06037808148E-05 2.13128610373E-05 2.20461578919E-05 2.28044952339E-05 2.35887248919E-05 2.43997276167E-05 2.52384140618E-05 2.61057257984E-05 2.70026363633E-05 2.79301523434E-05 2.88893144965E-05 2.98811989102E-05 3.09069181998E-05 3.19676227476E-05 3.30645019830E-05 3.41987857070E-05 3.53717454611E-05 3.65846959428E-05 3.78389964685E-05 3.91360524872E-05 4.04773171439E-05 4.18642928975E-05 4.32985331921E-05 4.47816441862E-05 4.63152865394E-05 4.79011772606E-05 4.95410916181E-05 5.12368651144E-05 5.29903955287E-05 5.48036450275E-05 5.66786423475E-05 5.86174850520E-05 6.06223418639E-05 6.26954550777E-05 6.48391430530E-05 6.70558027930E-05 6.93479126094E-05 7.17180348783E-05 7.41688188892E-05 7.67030037903E-05 7.93234216337E-05 8.20330005234E-05 8.48347678707E-05 8.77318537583E-05 9.07274944199E-05 9.38250358366E-05 9.70279374549E-05 1.00339776031E-04 1.03764249607E-04 1.07305181614E-04 1.10966525128E-04 1.14752367255E-04 1.18666933672E-04 1.22714593325E-04 1.26899863275E-04 1.31227413719E-04 1.35702073176E-04 1.40328833844E-04 1.45112857149E-04 1.50059479472E-04 1.55174218073E-04 1.60462777216E-04 1.65931054498E-04 1.71585147398E-04 1.77431360040E-04 1.83476210192E-04 1.89726436491E-04 1.96189005925E-04 2.02871121557E-04 2.09780230518E-04 2.16924032260E-04 2.24310487101E-04 2.31947825045E-04 2.39844554910E-04 2.48009473757E-04 2.56451676641E-04 2.65180566694E-04 2.74205865537E-04 2.83537624055E-04 2.93186233532E-04 3.03162437156E-04 3.13477341919E-04 3.24142430916E-04 3.35169576054E-04 3.46571051195E-04 3.58359545739E-04 3.70548178666E-04 3.83150513047E-04 3.96180571048E-04 4.09652849437E-04 4.23582335611E-04 4.37984524164E-04 4.52875434013E-04 4.68271626098E-04 4.84190221675E-04 5.00648921229E-04 5.17666024017E-04 5.35260448270E-04 5.53451752070E-04 5.72260154933E-04 5.91706560111E-04 6.11812577640E-04 6.32600548169E-04 6.54093567578E-04 6.76315512427E-04 6.99291066251E-04 7.23045746742E-04 7.47605933830E-04 7.72998898716E-04 7.99252833862E-04 8.26396883992E-04 8.54461178121E-04 8.83476862657E-04 9.13476135605E-04 9.44492281913E-04 9.76559709989E-04 1.00971398944E-03 1.04399189006E-03 1.07943142213E-03 1.11607187802E-03 1.15395387523E-03 1.19311940078E-03 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