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 -7.01303688935 3P 3 1 6.00 10.00000000000 2.00000000000 -4.52272365985 3D 3 2 6.50 10.00000000000 2.00000000000 -0.68637424862 4S 4 0 1.00 10.00000000000 2.00000000000 -0.58839850207 4P 4 1 0.00 10.00000000000 2.00000000000 -0.27724224185 0 Version Number Fe Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 16.00000000000 Z valence -252.61128760139 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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-4.19805749691E-01 -3.74115595042E-01 -3.26522562810E-01 -2.77706130186E-01 -2.28450877820E-01 -1.79636885818E-01 -1.32223019084E-01 -8.72216780775E-02 -4.56635453158E-02 -8.55098756914E-03 2.32010494014E-02 4.88373476263E-02 6.78479940164E-02 8.00662486179E-02 8.57763539776E-02 8.58269814398E-02 8.17435541353E-02 7.58294798047E-02 7.12425144141E-02 7.20278780254E-02 8.30846981548E-02 1.10036949761E-01 1.58975072925E-01 2.36030685355E-01 3.46745995170E-01 4.95204059359E-01 6.82899669649E-01 9.07359001435E-01 1.16056714687E+00 1.42734804795E+00 1.68397738757E+00 1.89751902930E+00 2.02669176437E+00 2.02553993928E+00 1.85186537558E+00 1.48331696802E+00 9.45796749362E-01 3.57217300911E-01 2.70029358817E-02 -8.49687306325E-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 -3.95383704661E+00 1 2 1.68715291939E+00 2 2 4.63043256969E+00 3 3 4.80276330068E+00 3 4 -1.42837936226E+01 4 4 3.20999708185E+01 5 5 4.04178896592E+01 5 6 -4.63420213852E+01 6 6 5.28982953028E+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)) 9.59144830855E-01 Q_int 0.00000000000E+00 2.14031534748E-11 8.70822958657E-11 1.99308258411E-10 3.60442890675E-10 5.72942416261E-10 8.39360907941E-10 1.16235388639E-09 1.54468204685E-09 1.98921511819E-09 2.49893585900E-09 3.07694419554E-09 3.72646150642E-09 4.45083505929E-09 5.25354260467E-09 6.13819713252E-09 7.10855179730E-09 8.16850501721E-09 9.32210575387E-09 1.05735589786E-08 1.19272313321E-08 1.33876569838E-08 1.49595436980E-08 1.66477791148E-08 1.84574372519E-08 2.03937852359E-08 2.24622902715E-08 2.46686268549E-08 2.70186842431E-08 2.95185741848E-08 3.21746389243E-08 3.49934594863E-08 3.79818642530E-08 4.11469378422E-08 4.44960302973E-08 4.80367666012E-08 5.17770565233E-08 5.57251048130E-08 5.98894217510E-08 6.42788340703E-08 6.89024962614E-08 7.37699022730E-08 7.88908976239E-08 8.42756919383E-08 8.99348719217E-08 9.58794147908E-08 1.02120702173E-07 1.08670534494E-07 1.15541145869E-07 1.22745219513E-07 1.30295903693E-07 1.38206828234E-07 1.46492121612E-07 1.55166428629E-07 1.64244928720E-07 1.73743354895E-07 1.83678013337E-07 1.94065803694E-07 2.04924240075E-07 2.16271472775E-07 2.28126310770E-07 2.40508244982E-07 2.53437472369E-07 2.66934920847E-07 2.81022275083E-07 2.95722003195E-07 3.11057384366E-07 3.27052537441E-07 3.43732450504E-07 3.61123011493E-07 3.79251039884E-07 3.98144319472E-07 4.17831632301E-07 4.38342793764E-07 4.59708688941E-07 4.81961310187E-07 5.05133796038E-07 5.29260471467E-07 5.54376889539E-07 5.80519874518E-07 6.07727566472E-07 6.36039467430E-07 6.65496489145E-07 6.96141002511E-07 7.28016888707E-07 7.61169592113E-07 7.95646175067E-07 8.31495374522E-07 8.68767660674E-07 9.07515297628E-07 9.47792406166E-07 9.89655028698E-07 1.03316119647E-06 1.07837099910E-06 1.12534665655E-06 1.17415259354E-06 1.22485551663E-06 1.27752449387E-06 1.33223103736E-06 1.38904918850E-06 1.44805560633E-06 1.50932965891E-06 1.57295351779E-06 1.63901225588E-06 1.70759394861E-06 1.77878977865E-06 1.85269414426E-06 1.92940477137E-06 2.00902282956E-06 2.09165305208E-06 2.17740385998E-06 2.26638749063E-06 2.35872013055E-06 2.45452205301E-06 2.55391776027E-06 2.65703613081E-06 2.76401057165E-06 2.87497917590E-06 2.99008488588E-06 3.10947566175E-06 3.23330465609E-06 3.36173039444E-06 3.49491696218E-06 3.63303419781E-06 3.77625789292E-06 3.92476999915E-06 4.07875884227E-06 4.23841934362E-06 4.40395324933E-06 4.57556936736E-06 4.75348381281E-06 4.93792026171E-06 5.12911021357E-06 5.32729326300E-06 5.53271738082E-06 5.74563920476E-06 5.96632434032E-06 6.19504767199E-06 6.43209368525E-06 6.67775679970E-06 6.93234171372E-06 7.19616376104E-06 7.46954927966E-06 7.75283599346E-06 8.04637340713E-06 8.35052321463E-06 8.66565972187E-06 8.99217028388E-06 9.33045575727E-06 9.68093096815E-06 1.00440251964E-05 1.04201826764E-05 1.08098631154E-05 1.12135422299E-05 1.16317122998E-05 1.20648827424E-05 1.25135807065E-05 1.29783516860E-05 1.34597601556E-05 1.39583902283E-05 1.44748463349E-05 1.50097539283E-05 1.55637602109E-05 1.61375348879E-05 1.67317709460E-05 1.73471854597E-05 1.79845204249E-05 1.86445436215E-05 1.93280495060E-05 2.00358601343E-05 2.07688261172E-05 2.15278276082E-05 2.23137753259E-05 2.31276116115E-05 2.39703115224E-05 2.48428839648E-05 2.57463728639E-05 2.66818583754E-05 2.76504581388E-05 2.86533285735E-05 2.96916662205E-05 3.07667091291E-05 3.18797382930E-05 3.30320791348E-05 3.42251030421E-05 3.54602289571E-05 3.67389250204E-05 3.80627102716E-05 3.94331564093E-05 4.08518896109E-05 4.23205924161E-05 4.38410056744E-05 4.54149305609E-05 4.70442306606E-05 4.87308341258E-05 5.04767359068E-05 5.22840000600E-05 5.41547621363E-05 5.60912316509E-05 5.80956946385E-05 6.01705162975E-05 6.23181437244E-05 6.45411087430E-05 6.68420308313E-05 6.92236201489E-05 7.16886806697E-05 7.42401134215E-05 7.68809198380E-05 7.96142052270E-05 8.24431823566E-05 8.53711751669E-05 8.84016226082E-05 9.15380826127E-05 9.47842362022E-05 9.81438917383E-05 1.01620989318E-04 1.05219605324E-04 1.08943957126E-04 1.12798407948E-04 1.16787471908E-04 1.20915819219E-04 1.25188281582E-04 1.29609857757E-04 1.34185719332E-04 1.38921216680E-04 1.43821885138E-04 1.48893451383E-04 1.54141840036E-04 1.59573180495E-04 1.65193813996E-04 1.71010300924E-04 1.77029428372E-04 1.83258217965E-04 1.89703933947E-04 1.96374091552E-04 2.03276465659E-04 2.10419099753E-04 2.17810315181E-04 2.25458720741E-04 2.33373222594E-04 2.41563034514E-04 2.50037688501E-04 2.58807045749E-04 2.67881307998E-04 2.77271029275E-04 2.86987128037E-04 2.97040899734E-04 3.07444029808E-04 3.18208607128E-04 3.29347137900E-04 3.40872560049E-04 3.52798258095E-04 3.65138078542E-04 3.77906345800E-04 3.91117878644E-04 4.04788007255E-04 4.18932590829E-04 4.33568035805E-04 4.48711314710E-04 4.64379985663E-04 4.80592212532E-04 4.97366785802E-04 5.14723144146E-04 5.32681396745E-04 5.51262346368E-04 5.70487513251E-04 5.90379159790E-04 6.10960316085E-04 6.32254806359E-04 6.54287276284E-04 6.77083221241E-04 7.00669015557E-04 7.25071942737E-04 7.50320226734E-04 7.76443064290E-04 8.03470658394E-04 8.31434252868E-04 8.60366168158E-04 8.90299838333E-04 9.21269849365E-04 9.53311978704E-04 9.86463236225E-04 1.02076190655E-03 1.05624759286E-03 1.09296126215E-03 1.13094529205E-03 1.17024351930E-03 1.21090128977E-03 1.25296551032E-03 1.29648470229E-03 1.34150905693E-03 1.38809049267E-03 1.43628271431E-03 1.48614127432E-03 1.53772363613E-03 1.59108923962E-03 1.64629956885E-03 1.70341822204E-03 1.76251098402E-03 1.82364590104E-03 1.88689335816E-03 1.95232615932E-03 2.02001961004E-03 2.09005160297E-03 2.16250270631E-03 2.23745625529E-03 2.31499844665E-03 2.39521843638E-03 2.47820844073E-03 2.56406384068E-03 2.65288328984E-03 2.74476882609E-03 2.83982598692E-03 2.93816392865E-03 3.03989554970E-03 3.14513761795E-03 3.25401090241E-03 3.36664030931E-03 3.48315502267E-03 3.60368864973E-03 3.72837937106E-03 3.85737009579E-03 3.99080862201E-03 4.12884780249E-03 4.27164571590E-03 4.41936584373E-03 4.57217725312E-03 4.73025478566E-03 4.89377925252E-03 5.06293763598E-03 5.23792329761E-03 5.41893619332E-03 5.60618309544E-03 5.79987782218E-03 6.00024147443E-03 6.20750268054E-03 6.42189784882E-03 6.64367142852E-03 6.87307617906E-03 7.11037344815E-03 7.35583345881E-03 7.60973560573E-03 7.87236876104E-03 8.14403159007E-03 8.42503287703E-03 8.71569186124E-03 9.01633858398E-03 9.32731424636E-03 9.64897157850E-03 9.98167522038E-03 1.03258021146E-02 1.06817419116E-02 1.10498973871E-02 1.14306848730E-02 1.18245347015E-02 1.22318916626E-02 1.26532154757E-02 1.30889812761E-02 1.35396801156E-02 1.40058194785E-02 1.44879238135E-02 1.49865350805E-02 1.55022133147E-02 1.60355372070E-02 1.65871047009E-02 1.71575336077E-02 1.77474622385E-02 1.83575500555E-02 1.89884783408E-02 1.96409508845E-02 2.03156946924E-02 2.10134607127E-02 2.17350245832E-02 2.24811873986E-02 2.32527764981E-02 2.40506462749E-02 2.48756790060E-02 2.57287857036E-02 2.66109069893E-02 2.75230139889E-02 2.84661092503E-02 2.94412276837E-02 3.04494375244E-02 3.14918413173E-02 3.25695769260E-02 3.36838185624E-02 3.48357778407E-02 3.60267048533E-02 3.72578892692E-02 3.85306614541E-02 3.98463936139E-02 4.12065009581E-02 4.26124428852E-02 4.40657241885E-02 4.55678962819E-02 4.71205584444E-02 4.87253590832E-02 5.03839970139E-02 5.20982227568E-02 5.38698398479E-02 5.57007061628E-02 5.75927352527E-02 5.95478976900E-02 6.15682224208E-02 6.36557981240E-02 6.58127745722E-02 6.80413639930E-02 7.03438424272E-02 7.27225510804E-02 7.51798976651E-02 7.77183577277E-02 8.03404759576E-02 8.30488674730E-02 8.58462190777E-02 8.87352904838E-02 9.17189154947E-02 9.48000031401E-02 9.79815387572E-02 1.01266585011E-01 1.04658282841E-01 1.08159852335E-01 1.11774593506E-01 1.15505886973E-01 1.19357194536E-01 1.23332059619E-01 1.27434107582E-01 1.31667045885E-01 1.36034664087E-01 1.40540833660E-01 1.45189507610E-01 1.49984719885E-01 1.54930584541E-01 1.60031294660E-01 1.65291120988E-01 1.70714410271E-01 1.76305583272E-01 1.82069132426E-01 1.88009619132E-01 1.94131670619E-01 2.00439976387E-01 2.06939284167E-01 2.13634395378E-01 2.20530160036E-01 2.27631471088E-01 2.34943258114E-01 2.42470480372E-01 2.50218119128E-01 2.58191169227E-01 2.66394629868E-01 2.74833494508E-01 2.83512739867E-01 2.92437313964E-01 3.01612123126E-01 3.11042017921E-01 3.20731777941E-01 3.30686095379E-01 3.40909557334E-01 3.51406626775E-01 3.62181622097E-01 3.73238695197E-01 3.84581808003E-01 3.96214707382E-01 4.08140898358E-01 4.20363615563E-01 4.32885792857E-01 4.45710031045E-01 4.58838563617E-01 4.72273220456E-01 4.86015389442E-01 5.00065975901E-01 5.14425359841E-01 5.29093350936E-01 5.44069141204E-01 5.59351255367E-01 5.74937498861E-01 5.90824903496E-01 6.07009670762E-01 6.23487112814E-01 6.40251591173E-01 6.57296453198E-01 6.74613966422E-01 6.92195250849E-01 7.10030209363E-01 7.28107456407E-01 7.46414245141E-01 7.64936393322E-01 7.83658208184E-01 8.02562410654E-01 8.21630059286E-01 8.40840474333E-01 8.60171162465E-01 8.79597742674E-01 8.99093873994E-01 9.18631185717E-01 9.38179210885E-01 9.57705323887E-01 9.77174683096E-01 9.96550179556E-01 1.01579239282E+00 1.03485955511E+00 1.05370752516E+00 1.07228977297E+00 1.09055737706E+00 1.10845903580E+00 1.12594109430E+00 1.14294758873E+00 1.15942030981E+00 1.17529888730E+00 1.19052089741E+00 1.20502199508E+00 1.21873607304E+00 1.23159544960E+00 1.24353108701E+00 1.25447284241E+00 1.26434975270E+00 1.27309035540E+00 1.28062304633E+00 1.28687647572E+00 1.29177998318E+00 1.29526407222E+00 1.29726092420E+00 1.29770495121E+00 1.29653338689E+00 1.29368691331E+00 1.28911032141E+00 1.28275320184E+00 1.27457066170E+00 1.26452406219E+00 1.25258177071E+00 1.23871992014E+00 1.22292316671E+00 1.20518543673E+00 1.18551065117E+00 1.16391341617E+00 1.14041966604E+00 1.11506724458E+00 1.08790640958E+00 1.05900024449E+00 1.02842496098E+00 9.96270075592E-01 9.62638444006E-01 9.27646136939E-01 8.91422142396E-01 8.54107880660E-01 8.15856520177E-01 7.76832085051E-01 7.37208347871E-01 6.97167505232E-01 6.56898637430E-01 6.16595958497E-01 5.76456867806E-01 5.36679820000E-01 4.97462035747E-01 4.58997081953E-01 4.21472356320E-01 3.85066517773E-01 3.49946911189E-01 3.16267042432E-01 2.84164167986E-01 2.53757072867E-01 2.25144121094E-01 1.98401674392E-01 1.73582985871E-01 1.50717682764E-01 1.29811949431E-01 1.10849495902E-01 9.37933258089E-02 7.85881618282E-02 6.51630829240E-02 5.34333724078E-02 4.32996059403E-02 3.46403811891E-02 2.73215915144E-02 2.12054579563E-02 1.61591205680E-02 1.20551010426E-02 8.77231076361E-03 6.19684758242E-03 4.22254478916E-03 2.75131068990E-03 1.69324722005E-03 9.66613141663E-04 4.97667198866E-04 2.20516961385E-04 7.71052439592E-05 1.75940528531E-05 1.48340699732E-06 1.86289838620E-08 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 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