Generated using Vanderbilt code, version 7 3 6 Author: unknown Generation date: 21 7 2008 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 0.00000000000 2.00000000000 -7.87530616900 3P 3 1 6.00 0.00000000000 2.00000000000 -5.56871655000 3D 3 2 4.50 0.00000000000 2.00000000000 -2.00392144600 4S 4 0 0.40 0.00000000000 2.00000000000 -1.51153251300 4P 4 1 0.10 0.00000000000 2.00000000000 -1.09010625500 0 Version Number Mn Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 15.00000000000 Z valence -210.69501193000 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 859 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 4.50 4S 0 0.40 4P 1 0.10 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7.41771597663E-01 8.04159970554E-01 8.63376259107E-01 9.19156358152E-01 9.71203261883E-01 1.01914738973E+00 1.06249492505E+00 1.10056400692E+00 1.13241006149E+00 1.15674385720E+00 1.17184939002E+00 1.17551392556E+00 1.16499011809E+00 1.13702098110E+00 1.08797381014E+00 1.01415057723E+00 9.12371990754E-01 7.80973357968E-01 6.21405401914E-01 4.40717731109E-01 2.55224062410E-01 9.65756687736E-02 -1.11854284546E-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 9 Number of nonzero Dij 1 1 3.25737876836E+00 1 2 -7.17193773268E+00 2 2 1.50637168987E+01 3 3 2.50620390450E+01 3 4 -3.64121072346E+01 4 4 5.24925856046E+01 5 5 8.71551523468E+01 5 6 -9.76198407946E+01 6 6 1.09426095452E+02 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.50000000000E+00 2 1.50000000000E+00 3 1.50000000000E+00 4 1.50000000000E+00 5 1.50000000000E+00 1 1 0 i j (l(j)) 1.00135104038E+00 Q_int 0.00000000000E+00 2.27355198151E-11 9.25032503051E-11 2.11715384078E-10 3.82880798046E-10 6.08608618028E-10 8.91611910220E-10 1.23471150394E-09 1.64083995030E-09 2.11304562146E-09 2.65449695555E-09 3.26848685210E-09 3.95843722360E-09 4.72790370820E-09 5.58058054966E-09 6.52030564995E-09 7.55106580090E-09 8.67700210089E-09 9.90241556316E-09 1.12317729225E-08 1.26697126470E-08 1.42210511623E-08 1.58907892956E-08 1.76841189471E-08 1.96064299968E-08 2.16633174549E-08 2.38605888646E-08 2.62042719649E-08 2.87006226244E-08 3.13561330541E-08 3.41775403087E-08 3.71718350879E-08 4.03462708471E-08 4.37083732280E-08 4.72659498212E-08 5.10271002719E-08 5.50002267399E-08 5.91940447280E-08 6.36175942896E-08 6.82802516302E-08 7.31917411159E-08 7.83621477024E-08 8.38019298012E-08 8.95219325951E-08 9.55334018219E-08 1.01847998040E-07 1.08477811394E-07 1.15435376897E-07 1.22733690249E-07 1.30386224207E-07 1.38406945528E-07 1.46810332510E-07 1.55611393137E-07 1.64825683864E-07 1.74469329060E-07 1.84559041128E-07 1.95112141328E-07 2.06146581326E-07 2.17680965499E-07 2.29734574017E-07 2.42327386730E-07 2.55480107888E-07 2.69214191729E-07 2.83551868950E-07 2.98516174110E-07 3.14130973985E-07 3.30420996911E-07 3.47411863151E-07 3.65130116320E-07 3.83603255906E-07 4.02859770920E-07 4.22929174725E-07 4.43842041069E-07 4.65630041385E-07 4.88325983373E-07 5.11963850945E-07 5.36578845538E-07 5.62207428885E-07 5.88887367261E-07 6.16657777275E-07 6.45559173246E-07 6.75633516242E-07 7.06924264807E-07 7.39476427460E-07 7.73336617024E-07 8.08553106830E-07 8.45175888889E-07 8.83256734071E-07 9.22849254387E-07 9.64008967425E-07 1.00679336304E-06 1.05126197232E-06 1.09747643901E-06 1.14550059336E-06 1.19540052857E-06 1.24724467987E-06 1.30110390634E-06 1.35705157560E-06 1.41516365141E-06 1.47551878432E-06 1.53819840547E-06 1.60328682363E-06 1.67087132561E-06 1.74104228018E-06 1.81389324552E-06 1.88952108050E-06 1.96802605976E-06 2.04951199274E-06 2.13408634690E-06 2.22186037522E-06 2.31294924806E-06 2.40747218963E-06 2.50555261917E-06 2.60731829705E-06 2.71290147587E-06 2.82243905692E-06 2.93607275187E-06 3.05394925027E-06 3.17622039267E-06 3.30304334988E-06 3.43458080831E-06 3.57100116185E-06 3.71247871030E-06 3.85919386472E-06 4.01133335984E-06 4.16909047394E-06 4.33266525615E-06 4.50226476181E-06 4.67810329587E-06 4.86040266472E-06 5.04939243675E-06 5.24531021196E-06 5.44840190082E-06 5.65892201288E-06 5.87713395525E-06 6.10331034150E-06 6.33773331122E-06 6.58069486060E-06 6.83249718448E-06 7.09345303022E-06 7.36388606382E-06 7.64413124866E-06 7.93453523742E-06 8.23545677745E-06 8.54726713023E-06 8.87035050530E-06 9.20510450923E-06 9.55194061005E-06 9.91128461780E-06 1.02835771816E-05 1.06692743042E-05 1.10688478736E-05 1.14827862140E-05 1.19115946552E-05 1.23557961216E-05 1.28159317419E-05 1.32925614800E-05 1.37862647866E-05 1.42976412752E-05 1.48273114197E-05 1.53759172767E-05 1.59441232336E-05 1.65326167810E-05 1.71421093131E-05 1.77733369549E-05 1.84270614187E-05 1.91040708894E-05 1.98051809410E-05 2.05312354846E-05 2.12831077486E-05 2.20617012942E-05 2.28679510638E-05 2.37028244678E-05 2.45673225075E-05 2.54624809372E-05 2.63893714665E-05 2.73491030042E-05 2.83428229448E-05 2.93717184997E-05 3.04370180747E-05 3.15399926937E-05 3.26819574736E-05 3.38642731482E-05 3.50883476460E-05 3.63556377217E-05 3.76676506446E-05 3.90259459447E-05 4.04321372196E-05 4.18878940034E-05 4.33949437002E-05 4.49550735845E-05 4.65701328704E-05 4.82420348521E-05 4.99727591191E-05 5.17643538465E-05 5.36189381654E-05 5.55387046146E-05 5.75259216774E-05 5.95829364050E-05 6.17121771312E-05 6.39161562808E-05 6.61974732742E-05 6.85588175328E-05 7.10029715879E-05 7.35328142968E-05 7.61513241699E-05 7.88615828124E-05 8.16667784852E-05 8.45702097876E-05 8.75752894683E-05 9.06855483668E-05 9.39046394914E-05 9.72363422373E-05 1.00684566750E-04 1.04253358441E-04 1.07946902656E-04 1.11769529507E-04 1.15725718868E-04 1.19820105548E-04 1.24057484635E-04 1.28442817032E-04 1.32981235178E-04 1.37678048968E-04 1.42538751878E-04 1.47569027301E-04 1.52774755099E-04 1.58162018385E-04 1.63737110534E-04 1.69506542438E-04 1.75477050013E-04 1.81655601961E-04 1.88049407798E-04 1.94665926167E-04 2.01512873428E-04 2.08598232547E-04 2.15930262295E-04 2.23517506757E-04 2.31368805175E-04 2.39493302125E-04 2.47900458046E-04 2.56600060134E-04 2.65602233608E-04 2.74917453362E-04 2.84556556025E-04 2.94530752430E-04 3.04851640511E-04 3.15531218653E-04 3.26581899488E-04 3.38016524178E-04 3.49848377183E-04 3.62091201534E-04 3.74759214640E-04 3.87867124634E-04 4.01430147274E-04 4.15464023443E-04 4.29985037229E-04 4.45010034643E-04 4.60556442974E-04 4.76642290806E-04 4.93286228731E-04 5.10507550764E-04 5.28326216501E-04 5.46762874036E-04 5.65838883662E-04 5.85576342389E-04 6.05998109303E-04 6.27127831794E-04 6.48989972685E-04 6.71609838291E-04 6.95013607444E-04 7.19228361507E-04 7.44282115421E-04 7.70203849819E-04 7.97023544233E-04 8.24772211448E-04 8.53481933024E-04 8.83185896042E-04 9.13918431101E-04 9.45715051625E-04 9.78612494507E-04 1.01264876214E-03 1.04786316592E-03 1.08429637115E-03 1.12199044361E-03 1.16098889759E-03 1.20133674565E-03 1.24308055002E-03 1.28626847583E-03 1.33095034606E-03 1.37717769843E-03 1.42500384425E-03 1.47448392919E-03 1.52567499618E-03 1.57863605047E-03 1.63342812685E-03 1.69011435922E-03 1.74876005241E-03 1.80943275664E-03 1.87220234429E-03 1.93714108941E-03 2.00432374992E-03 2.07382765256E-03 2.14573278072E-03 2.22012186527E-03 2.29708047845E-03 2.37669713097E-03 2.45906337232E-03 2.54427389453E-03 2.63242663945E-03 2.72362290955E-03 2.81796748260E-03 2.91556873006E-03 3.01653873957E-03 3.12099344153E-03 3.22905273986E-03 3.34084064729E-03 3.45648542503E-03 3.57611972725E-03 3.69988075030E-03 3.82791038698E-03 3.96035538592E-03 4.09736751631E-03 4.23910373809E-03 4.38572637781E-03 4.53740331035E-03 4.69430814663E-03 4.85662042757E-03 5.02452582450E-03 5.19821634609E-03 5.37789055220E-03 5.56375377476E-03 5.75601834584E-03 5.95490383331E-03 6.16063728412E-03 6.37345347562E-03 6.59359517502E-03 6.82131340729E-03 7.05686773188E-03 7.30052652822E-03 7.55256729067E-03 7.81327693281E-03 8.08295210162E-03 8.36189950173E-03 8.65043623006E-03 8.94889012110E-03 9.25760010328E-03 9.57691656651E-03 9.90720174153E-03 1.02488300910E-02 1.06021887132E-02 1.09676777579E-02 1.13457108557E-02 1.17367155606E-02 1.21411338058E-02 1.25594223741E-02 1.29920533828E-02 1.34395147826E-02 1.39023108728E-02 1.43809628311E-02 1.48760092599E-02 1.53880067486E-02 1.59175304530E-02 1.64651746915E-02 1.70315535589E-02 1.76173015581E-02 1.82230742502E-02 1.88495489230E-02 1.94974252790E-02 2.01674261423E-02 2.08602981861E-02 2.15768126795E-02 2.23177662554E-02 2.30839816993E-02 2.38763087594E-02 2.46956249776E-02 2.55428365436E-02 2.64188791700E-02 2.73247189906E-02 2.82613534808E-02 2.92298124017E-02 3.02311587661E-02 3.12664898292E-02 3.23369381014E-02 3.34436723848E-02 3.45878988340E-02 3.57708620390E-02 3.69938461326E-02 3.82581759198E-02 3.95652180315E-02 4.09163820999E-02 4.23131219563E-02 4.37569368513E-02 4.52493726957E-02 4.67920233224E-02 4.83865317680E-02 5.00345915730E-02 5.17379481008E-02 5.34983998725E-02 5.53177999176E-02 5.71980571386E-02 5.91411376873E-02 6.11490663518E-02 6.32239279522E-02 6.53678687408E-02 6.75830978067E-02 6.98718884809E-02 7.22365797377E-02 7.46795775911E-02 7.72033564805E-02 7.98104606431E-02 8.25035054670E-02 8.52851788220E-02 8.81582423608E-02 9.11255327859E-02 9.41899630765E-02 9.73545236671E-02 1.00622283572E-01 1.03996391445E-01 1.07480076573E-01 1.11076649782E-01 1.14789504258E-01 1.18622116265E-01 1.22578045749E-01 1.26660936822E-01 1.30874518100E-01 1.35222602896E-01 1.39709089243E-01 1.44337959732E-01 1.49113281149E-01 1.54039203897E-01 1.59119961171E-01 1.64359867885E-01 1.69763319297E-01 1.75334789353E-01 1.81078828676E-01 1.87000062210E-01 1.93103186475E-01 1.99392966400E-01 2.05874231716E-01 2.12551872858E-01 2.19430836352E-01 2.26516119647E-01 2.33812765352E-01 2.41325854837E-01 2.49060501150E-01 2.57021841208E-01 2.65215027223E-01 2.73645217288E-01 2.82317565099E-01 2.91237208740E-01 3.00409258480E-01 3.09838783520E-01 3.19530797639E-01 3.29490243655E-01 3.39721976662E-01 3.50230745953E-01 3.61021175569E-01 3.72097743410E-01 3.83464758825E-01 3.95126338611E-01 4.07086381352E-01 4.19348540022E-01 4.31916192770E-01 4.44792411828E-01 4.57979930454E-01 4.71481107848E-01 4.85297891975E-01 4.99431780221E-01 5.13883777821E-01 5.28654354016E-01 5.43743395870E-01 5.59150159720E-01 5.74873220216E-01 5.90910416935E-01 6.07258798544E-01 6.23914564539E-01 6.40873004548E-01 6.58128435258E-01 6.75674135020E-01 6.93502276192E-01 7.11603855355E-01 7.29968621513E-01 7.48585002453E-01 7.67440029466E-01 7.86519260661E-01 8.05806703168E-01 8.25284734540E-01 8.44934023745E-01 8.64733452182E-01 8.84660035195E-01 9.04688844663E-01 9.24792933265E-01 9.44943261133E-01 9.65108625648E-01 9.85255595231E-01 1.00534844807E+00 1.02534911679E+00 1.04521714021E+00 1.06490962331E+00 1.08438120686E+00 1.10358404789E+00 1.12246781272E+00 1.14097968395E+00 1.15906438318E+00 1.17666421122E+00 1.19371910751E+00 1.21016673087E+00 1.22594256331E+00 1.24098003907E+00 1.25521070077E+00 1.26856438487E+00 1.28096943830E+00 1.29235296818E+00 1.30264112668E+00 1.31175943244E+00 1.31963313043E+00 1.32618759122E+00 1.33134875100E+00 1.33504359281E+00 1.33720066939E+00 1.33775066738E+00 1.33662701216E+00 1.33376651188E+00 1.32911003857E+00 1.32260324341E+00 1.31419730246E+00 1.30384968782E+00 1.29152495872E+00 1.27719556531E+00 1.26084265724E+00 1.24245688762E+00 1.22203920169E+00 1.19960159846E+00 1.17516785210E+00 1.14877417871E+00 1.12046983313E+00 1.09031761904E+00 1.05839429521E+00 1.02479085958E+00 9.89612692889E-01 9.52979543064E-01 9.15025332004E-01 8.75897767048E-01 8.35757740384E-01 7.94778501433E-01 7.53144589426E-01 7.11050516309E-01 6.68699193839E-01 6.26300103225E-01 5.84067211259E-01 5.42216643502E-01 5.00964133155E-01 4.60522273756E-01 4.21097615286E-01 3.82887656701E-01 3.46077803685E-01 3.10838378479E-01 2.77321788622E-01 2.45659982117E-01 2.15962335294E-01 1.88314131342E-01 1.62775782771E-01 1.39382914198E-01 1.18147326122E-01 9.90586632147E-02 8.20862441963E-02 6.71798691901E-02 5.42673428525E-02 4.32437229550E-02 3.39602000512E-02 2.62384767892E-02 1.99028418091E-02 1.47833326426E-02 1.07176024463E-02 7.55247660766E-03 5.14521694190E-03 3.36447494303E-03 2.09096942874E-03 1.21789570273E-03 6.51121123680E-04 3.09201487722E-04 1.23295145253E-04 3.70400827987E-05 6.50027920122E-06 2.89114006426E-07 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 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 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