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 -7.02220298475 3P 3 1 6.00 10.00000000000 2.00000000000 -4.53241923198 3D 3 2 6.50 10.00000000000 2.00000000000 -0.69875926967 4S 4 0 1.00 10.00000000000 2.00000000000 -0.60311190922 4P 4 1 0.00 10.00000000000 2.00000000000 -0.28556911139 0 Version Number Fe Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ B88 P86 BP Exchange-Correlation functional 16.00000000000 Z valence -252.74854859122 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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-4.23833041234E-01 -3.77696725548E-01 -3.29612917005E-01 -2.80257297600E-01 -2.30410568957E-01 -1.80949002185E-01 -1.32827935117E-01 -8.70568015497E-02 -4.46642356295E-02 -6.65191618454E-03 2.60640007935E-02 5.27245571954E-02 7.28128445234E-02 8.61510659088E-02 9.30074834081E-02 9.42089853940E-02 9.12525768990E-02 8.64059125073E-02 8.27832144806E-02 8.43783563882E-02 9.60318848718E-02 1.23303398859E-01 1.72215749556E-01 2.48833797891E-01 3.58639660654E-01 5.05670874358E-01 6.91401440882E-01 9.13373828391E-01 1.16364058517E+00 1.42715890892E+00 1.68041646633E+00 1.89077507133E+00 2.01733244763E+00 2.01456534201E+00 1.84069555155E+00 1.47365199919E+00 9.39248713273E-01 3.54602228657E-01 2.67293374354E-02 -7.83439910917E-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 -3.93887195622E+00 1 2 1.67321660518E+00 2 2 4.64751338125E+00 3 3 4.84184426595E+00 3 4 -1.43537817424E+01 4 4 3.22600843548E+01 5 5 4.06578222079E+01 5 6 -4.66170234780E+01 6 6 5.32141171186E+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)) 9.59218290844E-01 Q_int 0.00000000000E+00 2.14239174238E-11 8.71667774514E-11 1.99501614334E-10 3.60792568949E-10 5.73498247769E-10 8.40175201360E-10 1.16348152661E-09 1.54618059702E-09 1.99114492546E-09 2.50136016422E-09 3.07992924689E-09 3.73007667727E-09 4.45515297030E-09 5.25863925037E-09 6.14415201257E-09 7.11544805241E-09 8.17642957006E-09 9.33114945520E-09 1.05838167586E-08 1.19388023570E-08 1.34006448187E-08 1.49740564753E-08 1.66639297084E-08 1.84753434582E-08 2.04135699613E-08 2.24840817260E-08 2.46925587538E-08 2.70448960150E-08 2.95472111875E-08 3.22058526684E-08 3.50274078670E-08 3.80187117898E-08 4.11868559277E-08 4.45391974547E-08 4.80833687508E-08 5.18272872591E-08 5.57791656887E-08 5.99475225763E-08 6.43411932182E-08 6.89693409858E-08 7.38414690385E-08 7.89674324461E-08 8.43574507380E-08 9.00221208901E-08 9.59724307682E-08 1.02219773042E-07 1.08775959585E-07 1.15653236380E-07 1.22864298948E-07 1.30422308310E-07 1.38340907517E-07 1.46634238747E-07 1.55316961013E-07 1.64404268475E-07 1.73911909405E-07 1.83856205806E-07 1.94254073722E-07 2.05123044251E-07 2.16481285299E-07 2.28347624087E-07 2.40741570446E-07 2.53683340928E-07 2.67193883752E-07 2.81294904623E-07 2.96008893455E-07 3.11359152015E-07 3.27369822546E-07 3.44065917375E-07 3.61473349554E-07 3.79618964578E-07 3.98530573197E-07 4.18236985374E-07 4.38768045431E-07 4.60154668408E-07 4.82428877698E-07 5.05623843986E-07 5.29773925543E-07 5.54914709928E-07 5.81083057127E-07 6.08317144210E-07 6.36656511530E-07 6.66142110527E-07 6.96816353201E-07 7.28723163303E-07 7.61908029300E-07 7.96418059186E-07 8.32302037195E-07 8.69610482487E-07 9.08395709870E-07 9.48711892629E-07 9.90615127543E-07 1.03416350216E-06 1.07941716439E-06 1.12643839455E-06 1.17529167987E-06 1.22604379162E-06 1.27876386486E-06 1.33352348106E-06 1.39039675345E-06 1.44946041545E-06 1.51079391210E-06 1.57447949468E-06 1.64060231863E-06 1.70925054482E-06 1.78051544439E-06 1.85449150717E-06 1.93127655390E-06 2.01097185230E-06 2.09368223723E-06 2.17951623494E-06 2.26858619166E-06 2.36100840664E-06 2.45690326982E-06 2.55639540426E-06 2.65961381345E-06 2.76669203384E-06 2.87776829251E-06 2.99298567046E-06 3.11249227138E-06 3.23644139643E-06 3.36499172495E-06 3.49830750149E-06 3.63655872932E-06 3.77992137057E-06 3.92857755341E-06 4.08271578629E-06 4.24253117967E-06 4.40822567538E-06 4.58000828395E-06 4.75809533016E-06 4.94271070702E-06 5.13408613861E-06 5.33246145202E-06 5.53808485859E-06 5.75121324505E-06 5.97211247455E-06 6.20105769827E-06 6.43833367766E-06 6.68423511796E-06 6.93906701314E-06 7.20314500285E-06 7.47679574165E-06 7.76035728109E-06 8.05417946490E-06 8.35862433795E-06 8.67406656924E-06 9.00089388961E-06 9.33950754454E-06 9.69032276258E-06 1.00537692400E-05 1.04302916423E-05 1.08203501226E-05 1.12244208588E-05 1.16429966085E-05 1.20765872832E-05 1.25257205431E-05 1.29909424112E-05 1.34728179099E-05 1.39719317187E-05 1.44888888550E-05 1.50243153783E-05 1.55788591190E-05 1.61531904318E-05 1.67480029758E-05 1.73640145211E-05 1.80019677835E-05 1.86626312877E-05 1.93468002608E-05 2.00552975562E-05 2.07889746101E-05 2.15487124296E-05 2.23354226169E-05 2.31500484273E-05 2.39935658643E-05 2.48669848126E-05 2.57713502102E-05 2.67077432606E-05 2.76772826877E-05 2.86811260326E-05 2.97204709971E-05 3.07965568315E-05 3.19106657723E-05 3.30641245276E-05 3.42583058157E-05 3.54946299551E-05 3.67745665105E-05 3.80996359955E-05 3.94714116330E-05 4.08915211782E-05 4.23616488028E-05 4.38835370452E-05 4.54589888276E-05 4.70898695430E-05 4.87781092140E-05 5.05257047262E-05 5.23347221383E-05 5.42072990728E-05 5.61456471882E-05 5.81520547369E-05 6.02288892116E-05 6.23786000827E-05 6.46037216299E-05 6.69068758723E-05 6.92907755985E-05 7.17582275021E-05 7.43121354253E-05 7.69555037133E-05 7.96914406859E-05 8.25231622279E-05 8.54539955036E-05 8.84873827992E-05 9.16268854980E-05 9.48761881927E-05 9.82391029388E-05 1.01719573656E-04 1.05321680679E-04 1.09049645470E-04 1.12907835486E-04 1.16900769222E-04 1.21033121421E-04 1.25309728472E-04 1.29735593984E-04 1.34315894557E-04 1.39055985759E-04 1.43961408293E-04 1.49037894391E-04 1.54291374422E-04 1.59727983727E-04 1.65354069693E-04 1.71176199068E-04 1.77201165529E-04 1.83435997510E-04 1.89887966301E-04 1.96564594424E-04 2.03473664300E-04 2.10623227214E-04 2.18021612585E-04 2.25677437559E-04 2.33599616933E-04 2.41797373420E-04 2.50280248262E-04 2.59058112217E-04 2.68141176919E-04 2.77540006629E-04 2.87265530392E-04 2.97329054614E-04 3.07742276066E-04 3.18517295342E-04 3.29666630775E-04 3.41203232835E-04 3.53140499021E-04 3.65492289264E-04 3.78272941862E-04 3.91497289961E-04 4.05180678605E-04 4.19338982367E-04 4.33988623592E-04 4.49146591267E-04 4.64830460529E-04 4.81058412859E-04 4.97849256959E-04 5.15222450347E-04 5.33198121699E-04 5.51797093950E-04 5.71040908197E-04 5.90951848419E-04 6.11552967038E-04 6.32868111370E-04 6.54921950977E-04 6.77740005952E-04 7.01348676184E-04 7.25775271620E-04 7.51048043568E-04 7.77196217066E-04 8.04250024371E-04 8.32240739584E-04 8.61200714469E-04 8.91163415492E-04 9.22163462137E-04 9.54236666520E-04 9.87420074372E-04 1.02175200741E-03 1.05727210717E-03 1.09402138034E-03 1.13204224561E-03 1.17137858216E-03 1.21207577981E-03 1.25418079081E-03 1.29774218353E-03 1.34281019780E-03 1.38943680233E-03 1.43767575393E-03 1.48758265886E-03 1.53921503616E-03 1.59263238327E-03 1.64789624376E-03 1.70507027743E-03 1.76422033275E-03 1.82541452183E-03 1.88872329786E-03 1.95421953521E-03 2.02197861226E-03 2.09207849702E-03 2.16459983563E-03 2.23962604392E-03 2.31724340199E-03 2.39754115206E-03 2.48061159954E-03 2.56655021762E-03 2.65545575529E-03 2.74743034905E-03 2.84257963839E-03 2.94101288511E-03 3.04284309672E-03 3.14818715389E-03 3.25716594231E-03 3.36990448880E-03 3.48653210217E-03 3.60718251863E-03 3.73199405212E-03 3.86110974973E-03 3.99467755215E-03 4.13285045962E-03 4.27578670330E-03 4.42364992234E-03 4.57660934689E-03 4.73483998709E-03 4.89852282838E-03 5.06784503321E-03 5.24300014941E-03 5.42418832547E-03 5.61161653283E-03 5.80549879548E-03 6.00605642714E-03 6.21351827607E-03 6.42812097798E-03 6.65010921713E-03 6.87973599592E-03 7.11726291316E-03 7.36296045146E-03 7.61710827377E-03 7.87999552951E-03 8.15192117057E-03 8.43319427735E-03 8.72413439525E-03 9.02507188182E-03 9.33634826505E-03 9.65831661279E-03 9.99134191403E-03 1.03358014720E-02 1.06920853096E-02 1.10605965875E-02 1.14417520354E-02 1.18359823961E-02 1.22437328841E-02 1.26654636572E-02 1.31016503033E-02 1.35527843419E-02 1.40193737405E-02 1.45019434462E-02 1.50010359343E-02 1.55172117717E-02 1.60510501985E-02 1.66031497252E-02 1.71741287483E-02 1.77646261834E-02 1.83753021163E-02 1.90068384727E-02 1.96599397075E-02 2.03353335118E-02 2.10337715416E-02 2.17560301646E-02 2.25029112285E-02 2.32752428496E-02 2.40738802226E-02 2.48997064507E-02 2.57536333989E-02 2.66366025673E-02 2.75495859880E-02 2.84935871432E-02 2.94696419060E-02 3.04788195037E-02 3.15222235043E-02 3.26009928245E-02 3.37163027619E-02 3.48693660487E-02 3.60614339285E-02 3.72937972555E-02 3.85677876162E-02 3.98847784723E-02 4.12461863261E-02 4.26534719060E-02 4.41081413735E-02 4.56117475493E-02 4.71658911593E-02 4.87722220976E-02 5.04324407084E-02 5.21482990820E-02 5.39216023673E-02 5.57542100963E-02 5.76480375202E-02 5.96050569563E-02 6.16272991407E-02 6.37168545881E-02 6.58758749530E-02 6.81065743918E-02 7.04112309210E-02 7.27921877696E-02 7.52518547205E-02 7.77927094390E-02 8.04172987809E-02 8.31282400786E-02 8.59282223978E-02 8.88200077601E-02 9.18064323252E-02 9.48904075256E-02 9.80749211472E-02 1.01363038348E-01 1.04757902607E-01 1.08262736589E-01 1.11880842929E-01 1.15615604908E-01 1.19470487022E-01 1.23449035429E-01 1.27554878255E-01 1.31791725755E-01 1.36163370311E-01 1.40673686239E-01 1.45326629410E-01 1.50126236651E-01 1.55076624907E-01 1.60181990153E-01 1.65446606026E-01 1.70874822159E-01 1.76471062182E-01 1.82239821379E-01 1.88185663966E-01 1.94313219949E-01 2.00627181555E-01 2.07132299186E-01 2.13833376855E-01 2.20735267093E-01 2.27842865264E-01 2.35161103255E-01 2.42694942503E-01 2.50449366311E-01 2.58429371402E-01 2.66639958673E-01 2.75086123081E-01 2.83772842625E-01 2.92705066359E-01 3.01887701380E-01 3.11325598730E-01 3.21023538155E-01 3.30986211654E-01 3.41218205750E-01 3.51723982424E-01 3.62507858633E-01 3.73573984354E-01 3.84926319074E-01 3.96568606657E-01 4.08504348518E-01 4.20736775033E-01 4.33268815115E-01 4.46103063874E-01 4.59241748317E-01 4.72686690997E-01 4.86439271567E-01 5.00500386170E-01 5.14870404621E-01 5.29549125326E-01 5.44535727903E-01 5.59828723480E-01 5.75425902642E-01 5.91324281018E-01 6.07520042535E-01 6.24008480328E-01 6.40783935377E-01 6.57839732916E-01 6.75168116704E-01 6.92760181257E-01 7.10605802202E-01 7.28693564890E-01 7.47010691508E-01 7.65542966901E-01 7.84274663416E-01 8.03188465073E-01 8.22265391473E-01 8.41484721847E-01 8.60823919762E-01 8.80258559026E-01 8.99762251424E-01 9.19306576964E-01 9.38861017407E-01 9.58392893939E-01 9.77867309884E-01 9.97247099506E-01 1.01649278397E+00 1.03556253570E+00 1.05441215235E+00 1.07299504183E+00 1.09126221982E+00 1.10916232138E+00 1.12664162818E+00 1.14364411319E+00 1.16011150464E+00 1.17598337093E+00 1.19119722858E+00 1.20568867510E+00 1.21939154864E+00 1.23223811649E+00 1.24415929415E+00 1.25508489705E+00 1.26494392629E+00 1.27366489030E+00 1.28117616354E+00 1.28740638349E+00 1.29228488667E+00 1.29574218411E+00 1.29771047639E+00 1.29812420753E+00 1.29692065683E+00 1.29404056671E+00 1.28942880419E+00 1.28303505247E+00 1.27481452859E+00 1.26472872161E+00 1.25274614536E+00 1.23884309796E+00 1.22300441989E+00 1.20522424051E+00 1.18550670237E+00 1.16386665088E+00 1.14033027630E+00 1.11493569361E+00 1.08773344509E+00 1.05878690976E+00 1.02817260308E+00 9.95980350361E-01 9.62313317379E-01 9.27287882025E-01 8.91033331975E-01 8.53691374684E-01 8.15415447964E-01 7.76369821948E-01 7.36728486267E-01 6.96673819958E-01 6.56395045726E-01 6.16086474918E-01 5.75945554637E-01 5.36170733951E-01 4.96959171922E-01 4.58504316266E-01 4.20993387702E-01 3.84604811615E-01 3.49505645530E-01 3.15849058295E-01 2.83771925127E-01 2.53392611857E-01 2.24809032194E-01 1.98097073136E-01 1.73309494626E-01 1.50475417024E-01 1.29600507403E-01 1.10667950436E-01 9.36402195568E-02 7.84615105435E-02 6.50603994193E-02 5.33517367471E-02 4.32358287317E-02 3.45913230784E-02 2.72844632475E-02 2.11778478179E-02 1.61389794471E-02 1.20407177579E-02 8.76228207961E-03 6.19004439327E-03 4.21807640588E-03 2.74848884829E-03 1.69155141403E-03 9.65658565371E-04 4.97176429925E-04 2.20296065456E-04 7.70246347723E-05 1.75737121524E-05 1.48126724540E-06 1.94804149070E-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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