mirror of https://gitlab.com/QEF/q-e.git
220 lines
14 KiB
Plaintext
220 lines
14 KiB
Plaintext
<PP_INFO>
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Generated using "fitcar" code (Von Barth-Car method)
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Author: Paolo Giannozzi Generation date: long time ago
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Info: automatically converted from PWSCF format
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0 The Pseudo was generated with a Non-Relativistic Calculation
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0.00000000000E+00 Local Potential cutoff radius
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nl pn l occ Rcut Rcut US E pseu
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1S 0 0 1.00 0.00000000000 0.00000000000 0.00000000000
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</PP_INFO>
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<PP_HEADER>
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0 Version Number
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H Element
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NC Norm - Conserving pseudopotential
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F Nonlinear Core Correction
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SLA PZ NOGX NOGC PZ Exchange-Correlation functional
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1.00000000000 Z valence
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0.00000000000 Total energy
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0.0000000 0.0000000 Suggested cutoff for wfc and rho
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-1 Max angular momentum component
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131 Number of points in mesh
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1 0 Number of Wavefunctions, Number of Projectors
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Wavefunctions nl l occ
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1S 0 1.00
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</PP_HEADER>
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<PP_MESH>
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<PP_R>
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1.83156388887E-02 1.94968961086E-02 2.07543378737E-02 2.20928776651E-02
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2.35177458560E-02 2.50345101500E-02 2.66490973364E-02 2.83678164497E-02
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3.01973834223E-02 3.21449473269E-02 3.42181183117E-02 3.64249973374E-02
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3.87742078317E-02 4.12749293858E-02 4.39369336234E-02 4.67706223840E-02
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4.97870683679E-02 5.29980584034E-02 5.64161395038E-02 6.00546678953E-02
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6.39278612067E-02 6.80508540250E-02 7.24397570343E-02 7.71117199683E-02
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8.20849986239E-02 8.73790261954E-02 9.30144892107E-02 9.90134083638E-02
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1.05399224562E-01 1.12196890520E-01 1.19432968267E-01 1.27135732932E-01
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1.35335283237E-01 1.44063659101E-01 1.53354966845E-01 1.63245512454E-01
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1.73773943450E-01 1.84981399907E-01 1.96911675204E-01 2.09611387151E-01
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2.23130160148E-01 2.37520819095E-01 2.52839595805E-01 2.69146348729E-01
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2.86504796860E-01 3.04982768711E-01 3.24652467358E-01 3.45590752577E-01
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3.67879441171E-01 3.91605626677E-01 4.16862019679E-01 4.43747310081E-01
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4.72366552741E-01 5.02831577971E-01 5.35261428519E-01 5.69782824731E-01
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6.06530659713E-01 6.45648526428E-01 6.87289278791E-01 7.31615628947E-01
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7.78800783071E-01 8.29029118180E-01 8.82496902585E-01 9.39413062813E-01
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1.00000000000E+00 1.06449445892E+00 1.13314845307E+00 1.20623024942E+00
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1.28402541669E+00 1.36683794117E+00 1.45499141462E+00 1.54883029863E+00
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1.64872127070E+00 1.75505465696E+00 1.86824595743E+00 1.98873746958E+00
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2.11700001661E+00 2.25353478721E+00 2.39887529397E+00 2.55358945806E+00
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2.71828182846E+00 2.89359594417E+00 3.08021684892E+00 3.27887376794E+00
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3.49034295746E+00 3.71545073794E+00 3.95507672292E+00 4.21015725614E+00
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4.48168907034E+00 4.77073318197E+00 5.07841903718E+00 5.40594892514E+00
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5.75460267601E+00 6.12574266188E+00 6.52081912033E+00 6.94137582120E+00
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7.38905609893E+00 7.86560927394E+00 8.37289748813E+00 8.91290298120E+00
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9.48773583636E+00 1.00996422255E+01 1.07510131861E+01 1.14443939643E+01
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1.21824939607E+01 1.29681973170E+01 1.38045741861E+01 1.46948927288E+01
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1.56426318842E+01 1.66514949636E+01 1.77254241215E+01 1.88686157593E+01
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2.00855369232E+01 2.13809427591E+01 2.27598950935E+01 2.42277822126E+01
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2.57903399172E+01 2.74536739355E+01 2.92242837812E+01 3.11090881510E+01
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3.31154519587E+01 3.52512151146E+01 3.75247231596E+01 3.99448598758E+01
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4.25210820001E+01 4.52634561763E+01 4.81826982911E+01 5.12902153466E+01
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5.45981500331E+01 5.81194281774E+01 6.18678092504E+01
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</PP_R>
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<PP_RAB>
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1.14472743055E-03 1.21855600679E-03 1.29714611711E-03 1.38080485407E-03
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1.46985911600E-03 1.56465688437E-03 1.66556858352E-03 1.77298852811E-03
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1.88733646389E-03 2.00905920793E-03 2.13863239448E-03 2.27656233359E-03
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2.42338798948E-03 2.57968308661E-03 2.74605835146E-03 2.92316389900E-03
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3.11169177299E-03 3.31237865021E-03 3.52600871899E-03 3.75341674346E-03
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3.99549132542E-03 4.25317837656E-03 4.52748481464E-03 4.81948249802E-03
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5.13031241399E-03 5.46118913721E-03 5.81340557567E-03 6.18833802274E-03
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6.58745153512E-03 7.01230565752E-03 7.46456051667E-03 7.94598330825E-03
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8.45845520229E-03 9.00397869384E-03 9.58468542781E-03 1.02028445284E-02
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1.08608714657E-02 1.15613374942E-02 1.23069797003E-02 1.31007116969E-02
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1.39456350093E-02 1.48450511935E-02 1.58024747378E-02 1.68216467956E-02
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1.79065498038E-02 1.90614230444E-02 2.02907792099E-02 2.15994220361E-02
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2.29924650732E-02 2.44753516673E-02 2.60538762299E-02 2.77342068801E-02
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2.95229095463E-02 3.14269736232E-02 3.34538392824E-02 3.56114265457E-02
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3.79081662320E-02 4.03530329017E-02 4.29555799244E-02 4.57259768092E-02
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4.86750489420E-02 5.18143198863E-02 5.51560564115E-02 5.87133164258E-02
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6.25000000000E-02 6.65309036824E-02 7.08217783167E-02 7.53893905888E-02
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8.02515885430E-02 8.54273713234E-02 9.09369634136E-02 9.68018936646E-02
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1.03045079419E-01 1.09690916060E-01 1.16765372340E-01 1.24296091849E-01
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1.32312501038E-01 1.40845924201E-01 1.49929705873E-01 1.59599341129E-01
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1.69892614279E-01 1.80849746511E-01 1.92513553057E-01 2.04929610496E-01
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2.18146434841E-01 2.32215671121E-01 2.47192295183E-01 2.63134828509E-01
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2.80105566896E-01 2.98170823873E-01 3.17401189824E-01 3.37871807821E-01
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3.59662667250E-01 3.82858916368E-01 4.07551195021E-01 4.33835988825E-01
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4.61816006183E-01 4.91600579622E-01 5.23306093008E-01 5.57056436325E-01
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5.92983489772E-01 6.31227639093E-01 6.71938324130E-01 7.15274622771E-01
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7.61405872544E-01 8.10512332311E-01 8.62785886629E-01 9.18430795549E-01
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9.77664492762E-01 1.04071843523E+00 1.10783900759E+00 1.17928848495E+00
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1.25534605770E+00 1.33630892245E+00 1.42249344335E+00 1.51423638829E+00
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1.61189624482E+00 1.71585462097E+00 1.82651773633E+00 1.94431800944E+00
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2.06971574742E+00 2.20320094466E+00 2.34529519748E+00 2.49655374224E+00
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2.65756762500E+00 2.82896601102E+00 3.01141864319E+00 3.20563845916E+00
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3.41238437707E+00 3.63246426109E+00 3.86673807815E+00
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</PP_RAB>
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</PP_MESH>
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<PP_LOCAL>
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-1.28520734427E+01 -1.28477738461E+01 -1.28429043374E+01 -1.28373897623E+01
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-1.28311451659E+01 -1.28240745458E+01 -1.28160694557E+01 -1.28070074434E+01
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-1.27967503082E+01 -1.27851421602E+01 -1.27720072639E+01 -1.27571476510E+01
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-1.27403404858E+01 -1.27213351692E+01 -1.26998501721E+01 -1.26755695914E+01
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-1.26481394325E+01 -1.26171636282E+01 -1.25821998225E+01 -1.25427549619E+01
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-1.24982807663E+01 -1.24481691770E+01 -1.23917479276E+01 -1.23282764256E+01
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-1.22569422046E+01 -1.21768582750E+01 -1.20870617994E+01 -1.19865146239E+01
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-1.18741063179E+01 -1.17486605129E+01 -1.16089454723E+01 -1.14536899624E+01
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-1.12816056190E+01 -1.10914170789E+01 -1.08819011471E+01 -1.06519361513E+01
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-1.04005623252E+01 -1.01270535093E+01 -9.83099956200E+00 -9.51239758030E+00
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-9.17174826485E+00 -8.81015154043E+00 -8.42939293729E+00 -8.03200948773E+00
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-7.62132142072E+00 -7.20141440844E+00 -6.77705742491E+00 -6.35354445007E+00
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-5.93645523944E+00 -5.53134165780E+00 -5.14336112886E+00 -4.77689553020E+00
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-4.43520848186E+00 -4.12020105875E+00 -3.83231994255E+00 -3.57064956816E+00
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-3.33318260449E+00 -3.11721972628E+00 -2.91981450742E+00 -2.73816754273E+00
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-2.56989350774E+00 -2.41313003425E+00 -2.26650901749E+00 -2.12904646842E+00
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-2.00001310323E+00 -1.87882857167E+00 -1.76499416977E+00 -1.65805827847E+00
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-1.55760156978E+00 -1.46323125812E+00 -1.37457855759E+00 -1.29129705286E+00
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-1.21306131943E+00 -1.13956564946E+00 -1.07052285704E+00 -1.00566315594E+00
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-9.44733105482E-01 -8.87494620162E-01 -8.33724039357E-01 -7.83211253354E-01
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-7.35758882343E-01 -6.91181505154E-01 -6.49304934717E-01 -6.09965537422E-01
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-5.73009593720E-01 -5.38292697458E-01 -5.05679191609E-01 -4.75041638191E-01
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-4.46260320297E-01 -4.19222774302E-01 -3.93823350408E-01 -3.69962799815E-01
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-3.47547886901E-01 -3.26491024908E-01 -3.06709933690E-01 -2.88127318203E-01
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-2.70670566473E-01 -2.54271465864E-01 -2.38865936533E-01 -2.24393781041E-01
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-2.10798449124E-01 -1.98026816728E-01 -1.86028978421E-01 -1.74758052391E-01
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-1.64169997248E-01 -1.54223439937E-01 -1.44879514069E-01 -1.36101708050E-01
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-1.27855722413E-01 -1.20109335791E-01 -1.12832279008E-01 -1.05996116807E-01
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-9.95741367357E-02 -9.35412447679E-02 -8.78738672468E-02 -8.25498587716E-02
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-7.75484156634E-02 -7.28499946747E-02 -6.84362366233E-02 -6.42898946538E-02
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-6.03947668446E-02 -5.67356328994E-02 -5.32981946727E-02 -5.00690202999E-02
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-4.70354917120E-02 -4.41857553301E-02 -4.15086757474E-02 -3.89937922172E-02
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-3.66312777775E-02 -3.44119008517E-02 -3.23269891763E-02
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</PP_LOCAL>
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<PP_NONLOCAL>
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<PP_DIJ>
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0 Number of nonzero Dij
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</PP_DIJ>
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</PP_NONLOCAL>
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<PP_PSWFC>
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1S 0 1.00 Wavefunction
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2.88417980000E-02 3.06992250000E-02 3.26758880000E-02 3.47793630000E-02
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3.70176890000E-02 3.93993980000E-02 4.19335360000E-02 4.46296930000E-02
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4.74980260000E-02 5.05492900000E-02 5.37948600000E-02 5.72467610000E-02
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6.09176880000E-02 6.48210330000E-02 6.89709010000E-02 7.33821290000E-02
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7.80702990000E-02 8.30517390000E-02 8.83435240000E-02 9.39634680000E-02
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9.99300930000E-02 1.06262600000E-01 1.12980800000E-01 1.20105060000E-01
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1.27656180000E-01 1.35655270000E-01 1.44123610000E-01 1.53082380000E-01
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1.62552520000E-01 1.72554300000E-01 1.83107100000E-01 1.94228900000E-01
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2.05935850000E-01 2.18241720000E-01 2.31157310000E-01 2.44689750000E-01
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2.58841850000E-01 2.73611310000E-01 2.88989960000E-01 3.04963070000E-01
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3.21508570000E-01 3.38596550000E-01 3.56188710000E-01 3.74238100000E-01
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3.92689030000E-01 4.11477200000E-01 4.30530040000E-01 4.49767230000E-01
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4.69101320000E-01 4.88438290000E-01 5.07678040000E-01 5.26714510000E-01
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5.45435510000E-01 5.63722120000E-01 5.81447800000E-01 5.98477370000E-01
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6.14666190000E-01 6.29859740000E-01 6.43894030000E-01 6.56596810000E-01
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6.67789700000E-01 6.77290980000E-01 6.84919040000E-01 6.90496050000E-01
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6.93851860000E-01 6.94828030000E-01 6.93282060000E-01 6.89091610000E-01
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6.82158800000E-01 6.72414560000E-01 6.59822730000E-01 6.44383970000E-01
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6.26139280000E-01 6.05172840000E-01 5.81614290000E-01 5.55639920000E-01
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5.27472870000E-01 4.97381950000E-01 4.65679080000E-01 4.32715040000E-01
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3.98873460000E-01 3.64563110000E-01 3.30208380000E-01 2.96238340000E-01
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2.63074440000E-01 2.31117590000E-01 2.00735080000E-01 1.72248160000E-01
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1.45921080000E-01 1.21952430000E-01 1.00469460000E-01 8.15259110000E-02
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6.51037310000E-02 5.11184740000E-02 3.94280920000E-02 2.98443810000E-02
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2.21461340000E-02 1.60929310000E-02 1.14384770000E-02 7.94251530000E-03
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5.38057890000E-03 3.55111180000E-03 2.27982720000E-03 1.42143930000E-03
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8.59150620000E-04 5.02420710000E-04 2.83624610000E-04 1.54298730000E-04
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8.07158740000E-05 4.05091800000E-05 1.94783590000E-05 9.00917540000E-06
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4.14767900000E-06 1.81282520000E-06 7.49686700000E-07 2.92297650000E-07
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1.07038760000E-07 3.66664760000E-08 1.16987270000E-08 3.46064980000E-09
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9.44509430000E-10 2.36607150000E-10 5.41028540000E-11 1.12260320000E-11
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2.10050760000E-12 3.52060130000E-13 5.24831520000E-14 6.90637980000E-15
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7.95818150000E-16 7.96141140000E-17 6.85203010000E-18
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</PP_PSWFC>
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<PP_RHOATOM>
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8.31849311873E-04 9.42442415601E-04 1.06771365659E-03 1.20960409069E-03
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1.37030929890E-03 1.55231256276E-03 1.75842144146E-03 1.99180949727E-03
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2.25606247390E-03 2.55523071950E-03 2.89388696242E-03 3.27719164499E-03
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3.71096471127E-03 4.20176631919E-03 4.75698518475E-03 5.38493685657E-03
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6.09497158595E-03 6.89759135092E-03 7.80457823274E-03 8.82913331859E-03
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9.98602348699E-03 1.12917401588E-02 1.27646611686E-02 1.44252254376E-02
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1.62961002922E-02 1.84023522788E-02 2.07716149594E-02 2.34342150665E-02
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2.64233217584E-02 2.97749864485E-02 3.35282100704E-02 3.77248655952E-02
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4.24095743152E-02 4.76294483486E-02 5.34337019664E-02 5.98730737551E-02
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6.69991033114E-02 7.48631489599E-02 8.35151969808E-02 9.30024740638E-02
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1.03367760583E-01 1.14647623672E-01 1.26870397131E-01 1.40054155492E-01
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1.54204674282E-01 1.69313486120E-01 1.85356115342E-01 2.02290561182E-01
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2.20056048426E-01 2.38571963138E-01 2.57736992298E-01 2.77428175045E-01
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2.97499895569E-01 3.17782628577E-01 3.38081544125E-01 3.58175162402E-01
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3.77814525129E-01 3.96723292073E-01 4.14599521870E-01 4.31119370902E-01
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4.45943083426E-01 4.58723071589E-01 4.69114091355E-01 4.76784795066E-01
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4.81430403625E-01 4.82785991274E-01 4.80640014718E-01 4.74847246972E-01
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4.65340628417E-01 4.52141340500E-01 4.35366035025E-01 4.15230700793E-01
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3.92050397959E-01 3.66234166274E-01 3.38275182332E-01 3.08735720698E-01
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2.78227628586E-01 2.47388804186E-01 2.16857005550E-01 1.87242305842E-01
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1.59100037092E-01 1.32906261173E-01 1.09037574222E-01 8.77571540860E-02
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6.92081609813E-02 5.34153404074E-02 4.02945723426E-02 2.96694286234E-02
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2.12929615884E-02 1.48723951829E-02 1.00941123927E-02 6.64647416438E-03
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4.23849579012E-03 2.61309838409E-03 1.55457443876E-03 8.90687077273E-04
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4.90451251146E-04 2.58982428171E-04 1.30838756080E-04 6.30835492907E-05
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2.89506292991E-05 1.26103950161E-05 5.19761206186E-06 2.02048968358E-06
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|
7.38139787846E-07 2.52426569837E-07 8.04429193977E-08 2.38080980796E-08
|
|
6.51505231558E-09 1.64099366427E-09 3.79406469333E-10 8.11652413880E-11
|
|
1.72032410870E-11 3.28633520576E-12 5.62030148157E-13 8.54379161955E-14
|
|
1.14572961423E-14 1.34443046226E-15 1.36860213421E-16 1.19760970382E-17
|
|
8.92098063359E-19 5.59829434311E-20 2.92711881095E-21 1.26023794465E-22
|
|
4.41213217766E-24 1.23946335136E-25 2.75448124386E-27 4.76980819418E-29
|
|
6.33326527869E-31 6.33840714800E-33 4.69503164913E-35
|
|
</PP_RHOATOM>
|