Generated using Vanderbilt code, version 7 3 4 Author: P. Giannozzi Generation date: 12 2 2004 Fe BLYP with s and p semicore states in valence - rinner = 1.0 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.70000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 10.00000000000 1.70000000000 -6.88675176700 3P 3 1 6.00 10.00000000000 1.70000000000 -4.39653505800 3D 3 2 6.00 10.00000000000 1.70000000000 -0.54297659100 4S 4 0 2.00 10.00000000000 1.70000000000 -0.38238627300 4P 4 1 0.00 10.00000000000 1.70000000000 -0.09018256900 0 Version Number Fe Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA LYP B88 BLYP BLYP Exchange-Correlation functional 16.00000000000 Z valence -248.47581308400 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 601 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 6.00 4S 0 2.00 4P 1 0.00 0.00000000000E+00 2.41345808087E-06 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3.67947759723E-05 3.99585180447E-05 4.34074706264E-05 4.71689199193E-05 5.12730018772E-05 5.57529062966E-05 6.06453144521E-05 6.59906878554E-05 7.18337811323E-05 7.82240303234E-05 8.52161586714E-05 9.28707108885E-05 1.01254769053E-04 1.10442588668E-04 1.20516603512E-04 1.31568145956E-04 1.43698623684E-04 1.57020647770E-04 1.71659255817E-04 1.87753484984E-04 2.05457880650E-04 2.24944371254E-04 2.46404348535E-04 2.70050792428E-04 2.96121038196E-04 3.24879458306E-04 3.56620757604E-04 3.91673534651E-04 4.30404328252E-04 4.73222048326E-04 5.20583115800E-04 5.72997026901E-04 6.31032710580E-04 6.95325556790E-04 7.66585397379E-04 8.45605283586E-04 9.33271429662E-04 1.03057426791E-03 1.13862076167E-03 1.25864835634E-03 1.39204018084E-03 1.54034247939E-03 1.70528369399E-03 1.88879579360E-03 2.09303825412E-03 2.32042452025E-03 2.57365138389E-03 2.85573195983E-03 3.17003190719E-03 3.52030986359E-03 3.91076211111E-03 4.34607203802E-03 4.83146466401E-03 5.37276711232E-03 5.97647473648E-03 6.64982442929E-03 7.40087427242E-03 8.23859176685E-03 9.17294930364E-03 1.02150287016E-02 1.13771348730E-02 1.26729185283E-02 1.41175090861E-02 1.57276572595E-02 1.75218879558E-02 1.95206627483E-02 2.17465522103E-02 2.42244168473E-02 2.69815960991E-02 3.00481031821E-02 3.34568246303E-02 3.72437203256E-02 4.14480221752E-02 4.61124246889E-02 5.12832636558E-02 5.70106738755E-02 6.33487186786E-02 7.03554788249E-02 7.80930900552E-02 8.66277116813E-02 9.60294098683E-02 1.06371934366E-01 1.17732362845E-01 1.30190587447E-01 1.43828608981E-01 1.58729604772E-01 1.74976730049E-01 1.92651607877E-01 2.11832462687E-01 2.32591844660E-01 2.54993895336E-01 2.79091100316E-01 3.04920480758E-01 3.32499176330E-01 3.61819385523E-01 3.92842639303E-01 4.25493408225E-01 4.59652068344E-01 4.95147294340E-01 5.31747992571E-01 5.69154957199E-01 6.06992506600E-01 6.44800458200E-01 6.82026911781E-01 7.18022447778E-01 7.52036495663E-01 7.83216793083E-01 8.10613025969E-01 8.33185909607E-01 8.49823109382E-01 8.59363507079E-01 8.60631331352E-01 8.52481567737E-01 8.33857780729E-01 8.03862928817E-01 7.61842885175E-01 7.07481051066E-01 6.40900607033E-01 5.62768466701E-01 4.74391835443E-01 3.77794426203E-01 2.75754955034E-01 1.71785843221E-01 7.00256513703E-02 -2.49843253534E-02 -1.08669119751E-01 -1.76959729711E-01 -2.27014988936E-01 -2.58111526058E-01 -2.72644220751E-01 -2.77112964799E-01 -2.82877186093E-01 -3.06336357489E-01 -3.68050139020E-01 -4.90171116600E-01 -6.91485182202E-01 -9.79458578984E-01 -1.33920011182E+00 -1.72056076371E+00 -2.02740794949E+00 -2.11852323271E+00 -1.84014454317E+00 -1.12291671154E+00 -2.54344599178E-01 1.66445298933E-02 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 -1.18738115890E+00 1 2 -1.70277451180E+00 2 2 8.59448534956E+00 3 3 1.37064457737E+01 3 4 -2.17364281003E+01 4 4 3.21839576387E+01 5 5 7.51524521725E+01 5 6 -7.33482246315E+01 6 6 7.14332181729E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.00000000000E+00 2 1.00000000000E+00 3 1.00000000000E+00 4 1.00000000000E+00 5 1.00000000000E+00 1 1 0 i j (l(j)) 4.96673214089E-01 Q_int 0.00000000000E+00 -5.74047731606E-12 -2.35468715695E-11 -5.43358148971E-11 -9.90784800315E-11 -1.58803567627E-10 -2.34600451580E-10 -3.27622490574E-10 -4.39090514489E-10 -5.70296494772E-10 -7.22607408337E-10 -8.97469305045E-10 -1.09641158935E-09 -1.32105152720E-09 -1.57309898998E-09 -1.85436144763E-09 -2.16674922411E-09 -2.51228102850E-09 -2.89308977642E-09 -3.31142871641E-09 -3.76967787741E-09 -4.27035085378E-09 -4.81610194540E-09 -5.40973367127E-09 -6.05420467589E-09 -6.75263804878E-09 -7.50833007853E-09 -8.32475946384E-09 -9.20559700518E-09 -1.01547158019E-08 -1.11762019810E-08 -1.22743659852E-08 -1.34537544482E-08 -1.47191626897E-08 -1.60756478592E-08 -1.75285427650E-08 -1.90834704211E-08 -2.07463593521E-08 -2.25234596917E-08 -2.44213601190E-08 -2.64470056737E-08 -2.86077164963E-08 -3.09112075414E-08 -3.33656093136E-08 -3.59794896786E-08 -3.87618768061E-08 -4.17222833017E-08 -4.48707315893E-08 -4.82177806090E-08 -5.17745538973E-08 -5.55527691226E-08 -5.95647691483E-08 -6.38235547048E-08 -6.83428187516E-08 -7.31369826175E-08 -7.82212340095E-08 -8.36115669878E-08 -8.93248240066E-08 -9.53787401290E-08 -1.01791989526E-07 -1.08584234377E-07 -1.15776176300E-07 -1.23389610432E-07 -1.31447482308E-07 -1.39973947674E-07 -1.48994435382E-07 -1.58535713543E-07 -1.68625959081E-07 -1.79294830882E-07 -1.90573546717E-07 -2.02494964125E-07 -2.15093665476E-07 -2.28406047410E-07 -2.42470414897E-07 -2.57327080134E-07 -2.73018466544E-07 -2.89589218139E-07 -3.07086314501E-07 -3.25559191705E-07 -3.45059869456E-07 -3.65643084778E-07 -3.87366432587E-07 -4.10290513500E-07 -4.34479089253E-07 -4.59999246117E-07 -4.86921566727E-07 -5.15320310749E-07 -5.45273604840E-07 -5.76863642391E-07 -6.10176893532E-07 -6.45304325941E-07 -6.82341637016E-07 -7.21389497972E-07 -7.62553810496E-07 -8.05945976598E-07 -8.51683182320E-07 -8.99888696042E-07 -9.50692182104E-07 -1.00423003055E-06 -1.06064570382E-06 -1.12009010121E-06 -1.18272194214E-06 -1.24870816900E-06 -1.31822437075E-06 -1.39145522826E-06 -1.46859498250E-06 -1.54984792678E-06 -1.63542892423E-06 -1.72556395184E-06 -1.82049067248E-06 -1.92045903614E-06 -2.02573191216E-06 -2.13658575378E-06 -2.25331129681E-06 -2.37621429413E-06 -2.50561628785E-06 -2.64185542104E-06 -2.78528729105E-06 -2.93628584662E-06 -3.09524433089E-06 -3.26257627274E-06 -3.43871652891E-06 -3.62412237950E-06 -3.81927467957E-06 -4.02467906962E-06 -4.24086724810E-06 -4.46839830902E-06 -4.70786014795E-06 -4.95987094001E-06 -5.22508069332E-06 -5.50417288202E-06 -5.79786616260E-06 -6.10691617804E-06 -6.43211745406E-06 -6.77430539222E-06 -7.13435836475E-06 -7.51319991635E-06 -7.91180107826E-06 -8.33118280038E-06 -8.77241850739E-06 -9.23663678518E-06 -9.72502420404E-06 -1.02388282857E-05 -1.07793606215E-05 -1.13480001487E-05 -1.19461965943E-05 -1.25754740931E-05 -1.32374349899E-05 -1.39337638347E-05 -1.46662315808E-05 -1.54366999955E-05 -1.62471262945E-05 -1.70995680113E-05 -1.79961881126E-05 -1.89392603724E-05 -1.99311750185E-05 -2.09744446629E-05 -2.20717105325E-05 -2.32257490132E-05 -2.44394785237E-05 -2.57159667353E-05 -2.70584381545E-05 -2.84702820860E-05 -2.99550609950E-05 -3.15165192888E-05 -3.31585925370E-05 -3.48854171524E-05 -3.67013405549E-05 -3.86109318414E-05 -4.06189929860E-05 -4.27305705966E-05 -4.49509682537E-05 -4.72857594589E-05 -4.97408012237E-05 -5.23222483262E-05 -5.50365682690E-05 -5.78905569706E-05 -6.08913552234E-05 -6.40464659556E-05 -6.73637723309E-05 -7.08515567280E-05 -7.45185206356E-05 -7.83738055075E-05 -8.24270146181E-05 -8.66882359633E-05 -9.11680662533E-05 -9.58776360425E-05 -1.00828636047E-04 -1.06033344700E-04 -1.11504656991E-04 -1.17256114658E-04 -1.23301937758E-04 -1.29657057710E-04 -1.36337151828E-04 -1.43358679428E-04 -1.50738919564E-04 -1.58496010444E-04 -1.66648990584E-04 -1.75217841782E-04 -1.84223533945E-04 -1.93688071846E-04 -2.03634543866E-04 -2.14087172781E-04 -2.25071368645E-04 -2.36613783837E-04 -2.48742370306E-04 -2.61486439080E-04 -2.74876722071E-04 -2.88945436227E-04 -3.03726350052E-04 -3.19254852526E-04 -3.35568024448E-04 -3.52704712195E-04 -3.70705603909E-04 -3.89613308075E-04 -4.09472434477E-04 -4.30329677461E-04 -4.52233901440E-04 -4.75236228550E-04 -4.99390128320E-04 -5.24751509218E-04 -5.51378811864E-04 -5.79333103708E-04 -6.08678174877E-04 -6.39480634882E-04 -6.71810009808E-04 -7.05738839537E-04 -7.41342774508E-04 -7.78700671403E-04 -8.17894687106E-04 -8.59010370135E-04 -9.02136748669E-04 -9.47366414168E-04 -9.94795599414E-04 -1.04452424970E-03 -1.09665608566E-03 -1.15129865614E-03 -1.20856337915E-03 -1.26856556887E-03 -1.33142444634E-03 -1.39726313106E-03 -1.46620861078E-03 -1.53839168585E-03 -1.61394688468E-03 -1.69301234601E-03 -1.77572966340E-03 -1.86224368680E-03 -1.95270227550E-03 -2.04725599600E-03 -2.14605775782E-03 -2.24926237922E-03 -2.35702607437E-03 -2.46950585199E-03 -2.58685881501E-03 -2.70924134921E-03 -2.83680818785E-03 -2.96971133780E-03 -3.10809885102E-03 -3.25211342399E-03 -3.40189080543E-03 -3.55755799094E-03 -3.71923118104E-03 -3.88701347648E-03 -4.06099228245E-03 -4.24123639029E-03 -4.42779270234E-03 -4.62068256218E-03 -4.81989764917E-03 -5.02539539186E-03 -5.23709385119E-03 -5.45486601940E-03 -5.67853347592E-03 -5.90785933627E-03 -6.14254042427E-03 -6.38219859185E-03 -6.62637110442E-03 -6.87450000286E-03 -7.12592034591E-03 -7.37984722929E-03 -7.63536146950E-03 -7.89139383243E-03 -8.14670767753E-03 -8.39987987995E-03 -8.64927988347E-03 -8.89304672787E-03 -9.12906388519E-03 -9.35493173018E-03 -9.56793746128E-03 -9.76502228053E-03 -9.94274563330E-03 -1.00972463023E-02 -1.02242001464E-02 -1.03187742708E-02 -1.03755774173E-02 -1.03886063643E-02 -1.03511881357E-02 -1.02559178287E-02 -1.00945918900E-02 -9.85813669537E-03 -9.53653232227E-03 -9.11873144973E-03 -8.59257337782E-03 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8.94608108913E-01 8.99052183193E-01 8.98265740430E-01 8.91882730324E-01 8.79546033368E-01 8.60907615646E-01 8.35640850613E-01 8.03476563841E-01 7.64277436108E-01 7.18165079202E-01 6.65704632406E-01 6.08121937820E-01 5.47457494203E-01 4.86412224271E-01 4.27407832428E-01 3.71420253586E-01 3.19002014209E-01 2.70568160891E-01 2.26410162556E-01 1.86699090828E-01 1.51492137153E-01 1.20742324293E-01 9.43108307945E-02 7.19812778833E-02 5.34752915122E-02 3.84682631464E-02 2.66045362320E-02 1.75107383709E-02 1.08066383322E-02 6.11258201342E-03 3.05376786481E-03 1.26199832941E-03 3.77877662131E-04 5.85894678369E-05 1.52169250084E-06 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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