Generated using Vanderbilt code, version 7 3 4 Author: unknown Generation date: 4 3 5 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 10.00000000000 2.00000000000 -6.98060517112 3P 3 1 6.00 10.00000000000 2.00000000000 -4.51846453957 3D 3 2 6.50 10.00000000000 2.00000000000 -0.70792655729 4S 4 0 1.00 10.00000000000 2.00000000000 -0.60817997186 4P 4 1 0.00 10.00000000000 2.00000000000 -0.28907661158 0 Version Number Fe Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 16.00000000000 Z valence -252.83185820070 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 861 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 6.50 4S 0 1.00 4P 1 0.00 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-4.27532113731E-01 -3.79664380965E-01 -3.29793036828E-01 -2.78600311288E-01 -2.26874316144E-01 -1.75499719019E-01 -1.25441411684E-01 -7.77197678359E-02 -3.33760455085E-02 6.57339054317E-03 4.11951710744E-02 6.97100398367E-02 9.15770597433E-02 1.06589955306E-01 1.14983296827E-01 1.17544311799E-01 1.15723707016E-01 1.11735738240E-01 1.08634030084E-01 1.10345143808E-01 1.21636945733E-01 1.47993532382E-01 1.95363592281E-01 2.69745387469E-01 3.76570762135E-01 5.19855021686E-01 7.01092896348E-01 9.17908555878E-01 1.16251756951E+00 1.42014227754E+00 1.66765517954E+00 1.87293043887E+00 1.99569286876E+00 1.99111032477E+00 1.81804399611E+00 1.45478911467E+00 9.26859622330E-01 3.49794266325E-01 2.63561945691E-02 -7.09024954847E-04 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 -3.80889131254E+00 1 2 1.54423118392E+00 2 2 4.66240048359E+00 3 3 4.95840783066E+00 3 4 -1.43796543366E+01 4 4 3.20272215091E+01 5 5 4.10386173439E+01 5 6 -4.69421357129E+01 6 6 5.34778181328E+01 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)) 9.42061601106E-01 Q_int 0.00000000000E+00 2.13103987946E-11 8.67049079956E-11 1.98444517757E-10 3.58880842115E-10 5.70459460154E-10 8.35723376082E-10 1.15731660236E-09 1.53798787024E-09 1.98059447205E-09 2.48810624003E-09 3.06360966630E-09 3.71031216903E-09 4.43154650983E-09 5.23077536770E-09 6.11159607504E-09 7.07774552128E-09 8.13310523007E-09 9.28170661606E-09 1.05277364276E-08 1.18755423816E-08 1.33296389977E-08 1.48947136384E-08 1.65756327623E-08 1.83774483976E-08 2.03054048451E-08 2.23649456160E-08 2.45617206152E-08 2.69015935773E-08 2.93906497647E-08 3.20352039363E-08 3.48418085966E-08 3.78172625358E-08 4.09686196689E-08 4.43031981867E-08 4.78285900276E-08 5.15526706825E-08 5.54836093440E-08 5.96298794116E-08 6.40002693663E-08 6.86038940255E-08 7.34502061942E-08 7.85490087236E-08 8.39104669925E-08 8.95451218269E-08 9.54639028714E-08 1.01678142429E-07 1.08199589786E-07 1.15040426039E-07 1.22213279437E-07 1.29731241266E-07 1.37607882285E-07 1.45857269740E-07 1.54493984968E-07 1.63533141620E-07 1.72990404524E-07 1.82882009197E-07 1.93224782049E-07 2.04036161288E-07 2.15334218552E-07 2.27137681302E-07 2.39465955995E-07 2.52339152059E-07 2.65778106716E-07 2.79804410659E-07 2.94440434633E-07 3.09709356938E-07 3.25635191894E-07 3.42242819294E-07 3.59558014886E-07 3.77607481919E-07 3.96418883779E-07 4.16020877777E-07 4.36443150096E-07 4.57716451969E-07 4.79872637105E-07 5.02944700427E-07 5.26966818152E-07 5.51974389270E-07 5.78004078458E-07 6.05093860497E-07 6.33283066225E-07 6.62612430092E-07 6.93124139372E-07 7.24861885074E-07 7.57870914635E-07 7.92198086437E-07 8.27891926221E-07 8.65002685458E-07 9.03582401755E-07 9.43684961349E-07 9.85366163778E-07 1.02868378880E-06 1.07369766561E-06 1.12046974453E-06 1.16906417108E-06 1.21954736273E-06 1.27198808822E-06 1.32645754971E-06 1.38302946774E-06 1.44178016914E-06 1.50278867798E-06 1.56613680971E-06 1.63190926857E-06 1.70019374827E-06 1.77108103633E-06 1.84466512190E-06 1.92104330740E-06 2.00031632395E-06 2.08258845092E-06 2.16796763950E-06 2.25656564062E-06 2.34849813729E-06 2.44388488154E-06 2.54284983606E-06 2.64552132080E-06 2.75203216460E-06 2.86251986214E-06 2.97712673622E-06 3.09600010580E-06 3.21929245969E-06 3.34716163644E-06 3.47977101030E-06 3.61728968371E-06 3.75989268642E-06 3.90776118152E-06 4.06108267860E-06 4.22005125424E-06 4.38486778023E-06 4.55574015958E-06 4.73288357079E-06 4.91652072049E-06 5.10688210489E-06 5.30420628025E-06 5.50874014269E-06 5.72073921770E-06 5.94046795966E-06 6.16820006174E-06 6.40421877647E-06 6.64881724747E-06 6.90229885255E-06 7.16497755882E-06 7.43717828990E-06 7.71923730602E-06 8.01150259710E-06 8.31433428953E-06 8.62810506694E-06 8.95320060559E-06 9.29002002475E-06 9.63897635264E-06 1.00004970086E-05 1.03750243017E-05 1.07630159468E-05 1.11649455985E-05 1.15813034031E-05 1.20125965702E-05 1.24593499636E-05 1.29221067131E-05 1.34014288468E-05 1.38978979459E-05 1.44121158218E-05 1.49447052162E-05 1.54963105266E-05 1.60675985553E-05 1.66592592855E-05 1.72720066836E-05 1.79065795294E-05 1.85637422752E-05 1.92442859336E-05 1.99490289977E-05 2.06788183911E-05 2.14345304525E-05 2.22170719529E-05 2.30273811488E-05 2.38664288714E-05 2.47352196534E-05 2.56347928950E-05 2.65662240699E-05 2.75306259728E-05 2.85291500106E-05 2.95629875373E-05 3.06333712356E-05 3.17415765463E-05 3.28889231463E-05 3.40767764784E-05 3.53065493336E-05 3.65797034881E-05 3.78977513965E-05 3.92622579437E-05 4.06748422575E-05 4.21371795831E-05 4.36510032231E-05 4.52181065439E-05 4.68403450511E-05 4.85196385374E-05 5.02579733040E-05 5.20574044586E-05 5.39200582928E-05 5.58481347419E-05 5.78439099291E-05 5.99097387973E-05 6.20480578327E-05 6.42613878808E-05 6.65523370614E-05 6.89236037823E-05 7.13779798584E-05 7.39183537375E-05 7.65477138378E-05 7.92691520005E-05 8.20858670612E-05 8.50011685444E-05 8.80184804864E-05 9.11413453884E-05 9.43734283071E-05 9.77185210865E-05 1.01180546734E-04 1.04763563951E-04 1.08471771812E-04 1.12309514617E-04 1.16281286901E-04 1.20391738617E-04 1.24645680506E-04 1.29048089641E-04 1.33604115171E-04 1.38319084258E-04 1.43198508221E-04 1.48248088887E-04 1.53473725171E-04 1.58881519871E-04 1.64477786705E-04 1.70269057585E-04 1.76262090151E-04 1.82463875548E-04 1.88881646492E-04 1.95522885593E-04 2.02395333982E-04 2.09507000222E-04 2.16866169534E-04 2.24481413338E-04 2.32361599123E-04 2.40515900653E-04 2.48953808534E-04 2.57685141132E-04 2.66720055878E-04 2.76069060955E-04 2.85743027390E-04 2.95753201561E-04 3.06111218140E-04 3.16829113467E-04 3.27919339404E-04 3.39394777645E-04 3.51268754537E-04 3.63555056397E-04 3.76267945359E-04 3.89422175774E-04 4.03033011160E-04 4.17116241746E-04 4.31688202613E-04 4.46765792464E-04 4.62366493030E-04 4.78508389150E-04 4.95210189540E-04 5.12491248272E-04 5.30371586995E-04 5.48871917912E-04 5.68013667557E-04 5.87819001373E-04 6.08310849151E-04 6.29512931324E-04 6.51449786178E-04 6.74146797985E-04 6.97630226110E-04 7.21927235107E-04 7.47065925854E-04 7.73075367751E-04 7.99985632021E-04 8.27827826155E-04 8.56634129531E-04 8.86437830257E-04 9.17273363273E-04 9.49176349757E-04 9.82183637882E-04 1.01633334496E-03 1.05166490103E-03 1.08821909393E-03 1.12603811595E-03 1.16516561198E-03 1.20564672943E-03 1.24752816974E-03 1.29085824174E-03 1.33568691673E-03 1.38206588556E-03 1.43004861752E-03 1.47969042137E-03 1.53104850833E-03 1.58418205730E-03 1.63915228223E-03 1.69602250186E-03 1.75485821174E-03 1.81572715878E-03 1.87869941826E-03 1.94384747348E-03 2.01124629815E-03 2.08097344150E-03 2.15310911634E-03 2.22773629003E-03 2.30494077858E-03 2.38481134395E-03 2.46743979455E-03 2.55292108919E-03 2.64135344456E-03 2.73283844627E-03 2.82748116366E-03 2.92539026848E-03 3.02667815754E-03 3.13146107948E-03 3.23985926581E-03 3.35199706631E-03 3.46800308900E-03 3.58801034477E-03 3.71215639682E-03 3.84058351514E-03 3.97343883607E-03 4.11087452724E-03 4.25304795797E-03 4.40012187525E-03 4.55226458569E-03 4.70965014340E-03 4.87245854410E-03 5.04087592562E-03 5.21509477509E-03 5.39531414279E-03 5.58173986321E-03 5.77458478318E-03 5.97406899759E-03 6.18042009277E-03 6.39387339774E-03 6.61467224375E-03 6.84306823213E-03 7.07932151086E-03 7.32370106012E-03 7.57648498694E-03 7.83796082937E-03 8.10842587045E-03 8.38818746213E-03 8.67756335956E-03 8.97688206601E-03 9.28648318866E-03 9.60671780572E-03 9.93794884501E-03 1.02805514745E-02 1.06349135049E-02 1.10014358050E-02 1.13805327297E-02 1.17726325614E-02 1.21781779646E-02 1.25976264550E-02 1.30314508826E-02 1.34801399289E-02 1.39441986201E-02 1.44241488550E-02 1.49205299487E-02 1.54338991924E-02 1.59648324301E-02 1.65139246515E-02 1.70817906027E-02 1.76690654139E-02 1.82764052458E-02 1.89044879535E-02 1.95540137700E-02 2.02257060076E-02 2.09203117801E-02 2.16386027434E-02 2.23813758567E-02 2.31494541646E-02 2.39436875988E-02 2.47649538014E-02 2.56141589693E-02 2.64922387202E-02 2.74001589798E-02 2.83389168912E-02 2.93095417464E-02 3.03130959395E-02 3.13506759424E-02 3.24234133027E-02 3.35324756642E-02 3.46790678083E-02 3.58644327192E-02 3.70898526700E-02 3.83566503301E-02 3.96661898947E-02 4.10198782351E-02 4.24191660688E-02 4.38655491498E-02 4.53605694785E-02 4.69058165290E-02 4.85029284942E-02 5.01535935476E-02 5.18595511198E-02 5.36225931882E-02 5.54445655803E-02 5.73273692861E-02 5.92729617798E-02 6.12833583476E-02 6.33606334199E-02 6.55069219045E-02 6.77244205192E-02 7.00153891188E-02 7.23821520148E-02 7.48270992839E-02 7.73526880588E-02 7.99614438011E-02 8.26559615467E-02 8.54389071225E-02 8.83130183254E-02 9.12811060599E-02 9.43460554256E-02 9.75108267487E-02 1.00778456549E-01 1.04152058433E-01 1.07634823909E-01 1.11230023100E-01 1.14941005372E-01 1.18771199827E-01 1.22724115687E-01 1.26803342532E-01 1.31012550384E-01 1.35355489626E-01 1.39835990736E-01 1.44457963815E-01 1.49225397909E-01 1.54142360076E-01 1.59212994204E-01 1.64441519546E-01 1.69832228949E-01 1.75389486752E-01 1.81117726334E-01 1.87021447271E-01 1.93105212086E-01 1.99373642551E-01 2.05831415515E-01 2.12483258217E-01 2.19333943052E-01 2.26388281752E-01 2.33651118936E-01 2.41127324993E-01 2.48821788249E-01 2.56739406375E-01 2.64885076987E-01 2.73263687378E-01 2.81880103349E-01 2.90739157062E-01 2.99845633877E-01 3.09204258100E-01 3.18819677585E-01 3.28696447143E-01 3.38839010662E-01 3.49251681904E-01 3.59938623899E-01 3.70903826858E-01 3.82151084558E-01 3.93683969116E-01 4.05505804077E-01 4.17619635771E-01 4.30028202840E-01 4.42733903894E-01 4.55738763226E-01 4.69044394505E-01 4.82651962424E-01 4.96562142219E-01 5.10775077026E-01 5.25290333037E-01 5.40106852415E-01 5.55222903948E-01 5.70636031431E-01 5.86342999776E-01 6.02339738866E-01 6.18621285177E-01 6.35181721231E-01 6.52014112938E-01 6.69110444934E-01 6.86461554021E-01 7.04057060874E-01 7.21885300185E-01 7.39933249466E-01 7.58186456768E-01 7.76628967607E-01 7.95243251455E-01 8.14010128167E-01 8.32908694814E-01 8.51916253412E-01 8.71008240122E-01 8.90158156539E-01 9.09337503795E-01 9.28515720220E-01 9.47660123440E-01 9.66735857822E-01 9.85705848291E-01 1.00453076161E+00 1.02316897631E+00 1.04157656254E+00 1.05970727318E+00 1.07751254771E+00 1.09494153023E+00 1.11194110345E+00 1.12845594004E+00 1.14442857330E+00 1.15979948884E+00 1.17450723903E+00 1.18848858217E+00 1.20167864812E+00 1.21401113216E+00 1.22541851900E+00 1.23583233842E+00 1.24518345409E+00 1.25340238710E+00 1.26041967518E+00 1.26616626861E+00 1.27057396332E+00 1.27357587150E+00 1.27510692934E+00 1.27510444126E+00 1.27350865922E+00 1.27026339516E+00 1.26531666388E+00 1.25862135282E+00 1.25013591432E+00 1.23982507514E+00 1.22766055691E+00 1.21362180008E+00 1.19769668316E+00 1.17988222747E+00 1.16018527718E+00 1.13862314263E+00 1.11522419465E+00 1.09002839606E+00 1.06308775617E+00 1.03446669338E+00 1.00424229031E+00 9.72504426133E-01 9.39355770528E-01 9.04911624345E-01 8.69299592764E-01 8.32659078017E-01 7.95140580388E-01 7.56904798361E-01 7.18121521439E-01 6.78968312347E-01 6.39628979087E-01 6.00291841713E-01 5.61147803716E-01 5.22388243769E-01 4.84202750268E-01 4.46776728949E-01 4.10288922919E-01 3.74908895075E-01 3.40794535271E-01 3.08089668680E-01 2.76921857404E-01 2.47400503165E-01 2.19615372333E-01 1.93635670278E-01 1.69509780381E-01 1.47265737177E-01 1.26912394657E-01 1.08441033558E-01 9.18267519509E-02 7.70282861438E-02 6.39837362926E-02 5.25977526811E-02 4.27126678089E-02 3.41769193058E-02 2.69581655401E-02 2.09247254554E-02 1.59459614386E-02 1.18964457636E-02 8.65696496631E-03 6.11531710842E-03 4.16686557955E-03 2.71488660470E-03 1.67069882240E-03 9.53639104508E-04 4.90919461124E-04 2.17488735485E-04 7.60290673170E-05 1.73428098716E-05 1.46141590183E-06 1.93890278735E-08 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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