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 -6.99624635619 3P 3 1 6.00 10.00000000000 2.00000000000 -4.51184616698 3D 3 2 6.50 10.00000000000 2.00000000000 -0.68301120862 4S 4 0 1.00 10.00000000000 2.00000000000 -0.59036961245 4P 4 1 0.00 10.00000000000 2.00000000000 -0.27637366596 0 Version Number Fe Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA LYP B88 BLYP BLYP Exchange-Correlation functional 16.00000000000 Z valence -252.44270686611 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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-4.12644072819E-01 -3.66723468068E-01 -3.18956367504E-01 -2.70036384825E-01 -2.20763237876E-01 -1.72032859623E-01 -1.24820288418E-01 -8.01538948122E-02 -3.90794613869E-02 -2.61276040327E-03 2.83205408358E-02 5.29583431383E-02 7.07890074492E-02 8.16506713348E-02 8.58405993264E-02 8.42301935153E-02 7.83788050523E-02 7.06362433095E-02 6.42200213301E-02 6.32487271860E-02 7.27078107320E-02 9.83186181869E-02 1.46276475296E-01 2.22819829216E-01 3.33591672505E-01 4.82759081465E-01 6.71870532261E-01 8.98459345127E-01 1.15445316604E+00 1.42453570112E+00 1.68474431508E+00 1.90179917572E+00 2.03397867797E+00 2.03482678023E+00 1.86166734399E+00 1.49184704778E+00 9.51402370780E-01 3.59222013829E-01 2.72811839047E-02 -6.86126600388E-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 -3.97545629191E+00 1 2 1.70565706729E+00 2 2 4.50744746233E+00 3 3 4.73203549559E+00 3 4 -1.40229771504E+01 4 4 3.12545979602E+01 5 5 4.02905072571E+01 5 6 -4.62460701351E+01 6 6 5.28396046413E+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)) 9.63000210946E-01 Q_int 0.00000000000E+00 2.15364330852E-11 8.76245661662E-11 2.00549371178E-10 3.62687405162E-10 5.76510186875E-10 8.44587693560E-10 1.16959198209E-09 1.55430093884E-09 2.00160216276E-09 2.51449698639E-09 3.09610463954E-09 3.74966656068E-09 4.47855086123E-09 5.28625694801E-09 6.17642030945E-09 7.15281747127E-09 8.21937112753E-09 9.38015545312E-09 1.06394016042E-08 1.20015034129E-08 1.34710232834E-08 1.50526982958E-08 1.67514465260E-08 1.85723735880E-08 2.05207794077E-08 2.26021652341E-08 2.48222408994E-08 2.71869323336E-08 2.97023893438E-08 3.23749936681E-08 3.52113673120E-08 3.82183811787E-08 4.14031640024E-08 4.47731115962E-08 4.83358964246E-08 5.20994775117E-08 5.60721106990E-08 6.02623592612E-08 6.46791048966E-08 6.93315591015E-08 7.42292749445E-08 7.93821592532E-08 8.48004852283E-08 9.04949054999E-08 9.64764656407E-08 1.02756618153E-07 1.09347236945E-07 1.16260632314E-07 1.23509566455E-07 1.31107269511E-07 1.39067456183E-07 1.47404342923E-07 1.56132665729E-07 1.65267698562E-07 1.74825272400E-07 1.84821794967E-07 1.95274271149E-07 2.06200324114E-07 2.17618217183E-07 2.29546876456E-07 2.42005914228E-07 2.55015653224E-07 2.68597151681E-07 2.82772229301E-07 2.97563494109E-07 3.12994370253E-07 3.29089126767E-07 3.45872907337E-07 3.63371761111E-07 3.81612674571E-07 4.00623604525E-07 4.20433512243E-07 4.41072398785E-07 4.62571341554E-07 4.84962532125E-07 5.08279315390E-07 5.32556230068E-07 5.57829050615E-07 5.84134830605E-07 6.11511947608E-07 6.40000149636E-07 6.69640603201E-07 7.00475943048E-07 7.32550323607E-07 7.65909472246E-07 8.00600744363E-07 8.36673180401E-07 8.74177564841E-07 9.13166487239E-07 9.53694405394E-07 9.95817710696E-07 1.03959479576E-06 1.08508612439E-06 1.13235430399E-06 1.18146416046E-06 1.23248281575E-06 1.28547976802E-06 1.34052697465E-06 1.39769893813E-06 1.45707279486E-06 1.51872840711E-06 1.58274845815E-06 1.64921855063E-06 1.71822730844E-06 1.78986648205E-06 1.86423105755E-06 1.94141936941E-06 2.02153321721E-06 2.10467798639E-06 2.19096277314E-06 2.28050051374E-06 2.37340811823E-06 2.46980660881E-06 2.56982126305E-06 2.67358176195E-06 2.78122234327E-06 2.89288196005E-06 3.00870444472E-06 3.12883867880E-06 3.25343876856E-06 3.38266422670E-06 3.51668016038E-06 3.65565746568E-06 3.79977302888E-06 3.94920993465E-06 4.10415768146E-06 4.26481240446E-06 4.43137710607E-06 4.60406189450E-06 4.78308423064E-06 4.96866918335E-06 5.16104969372E-06 5.36046684834E-06 5.56717016215E-06 5.78141787099E-06 6.00347723431E-06 6.23362484833E-06 6.47214697005E-06 6.71933985243E-06 6.97551009124E-06 7.24097498382E-06 7.51606290029E-06 7.80111366758E-06 8.09647896676E-06 8.40252274410E-06 8.71962163632E-06 9.04816541056E-06 9.38855741957E-06 9.74121507264E-06 1.01065703227E-05 1.04850701706E-05 1.08771771862E-05 1.12833700482E-05 1.17041441018E-05 1.21400119369E-05 1.25915039846E-05 1.30591691356E-05 1.35435753798E-05 1.40453104673E-05 1.45649825929E-05 1.51032211042E-05 1.56606772337E-05 1.62380248569E-05 1.68359612759E-05 1.74552080302E-05 1.80965117363E-05 1.87606449552E-05 1.94484070903E-05 2.01606253166E-05 2.08981555417E-05 2.16618833998E-05 2.24527252806E-05 2.32716293932E-05 2.41195768670E-05 2.49975828903E-05 2.59066978890E-05 2.68480087450E-05 2.78226400573E-05 2.88317554466E-05 2.98765589043E-05 3.09582961895E-05 3.20782562724E-05 3.32377728290E-05 3.44382257867E-05 3.56810429233E-05 3.69677015214E-05 3.82997300800E-05 3.96787100843E-05 4.11062778381E-05 4.25841263581E-05 4.41140073341E-05 4.56977331570E-05 4.73371790163E-05 4.90342850708E-05 5.07910586931E-05 5.26095767928E-05 5.44919882184E-05 5.64405162436E-05 5.84574611382E-05 6.05452028286E-05 6.27062036490E-05 6.49430111886E-05 6.72582612368E-05 6.96546808291E-05 7.21350913993E-05 7.47024120394E-05 7.73596628731E-05 8.01099685442E-05 8.29565618263E-05 8.59027873573E-05 8.89521055012E-05 9.21080963447E-05 9.53744638310E-05 9.87550400354E-05 1.02253789590E-04 1.05874814258E-04 1.09622357671E-04 1.13500810224E-04 1.17514714139E-04 1.21668768713E-04 1.25967835731E-04 1.30416945079E-04 1.35021300547E-04 1.39786285823E-04 1.44717470711E-04 1.49820617546E-04 1.55101687841E-04 1.60566849157E-04 1.66222482215E-04 1.72075188250E-04 1.78131796615E-04 1.84399372654E-04 1.90885225845E-04 1.97596918213E-04 2.04542273050E-04 2.11729383921E-04 2.19166623987E-04 2.26862655649E-04 2.34826440519E-04 2.43067249742E-04 2.51594674667E-04 2.60418637886E-04 2.69549404660E-04 2.78997594726E-04 2.88774194525E-04 2.98890569834E-04 3.09358478849E-04 3.20190085709E-04 3.31397974484E-04 3.42995163653E-04 3.54995121067E-04 3.67411779440E-04 3.80259552365E-04 3.93553350880E-04 4.07308600607E-04 4.21541259482E-04 4.36267836087E-04 4.51505408617E-04 4.67271644501E-04 4.83584820693E-04 5.00463844658E-04 5.17928276088E-04 5.35998349353E-04 5.54694996731E-04 5.74039872430E-04 5.94055377438E-04 6.14764685224E-04 6.36191768323E-04 6.58361425830E-04 6.81299311840E-04 7.05031964860E-04 7.29586838233E-04 7.54992331605E-04 7.81277823464E-04 8.08473704802E-04 8.36611413926E-04 8.65723472462E-04 8.95843522589E-04 9.27006365556E-04 9.59248001505E-04 9.92605670666E-04 1.02711789595E-03 1.06282452703E-03 1.09976678587E-03 1.13798731386E-03 1.17753022055E-03 1.21844113404E-03 1.26076725310E-03 1.30455740103E-03 1.34986208144E-03 1.39673353584E-03 1.44522580325E-03 1.49539478181E-03 1.54729829252E-03 1.60099614513E-03 1.65655020627E-03 1.71402446988E-03 1.77348513009E-03 1.83500065651E-03 1.89864187213E-03 1.96448203382E-03 2.03259691559E-03 2.10306489464E-03 2.17596704040E-03 2.25138720647E-03 2.32941212577E-03 2.41013150883E-03 2.49363814550E-03 2.58002800996E-03 2.66940036940E-03 2.76185789627E-03 2.85750678438E-03 2.95645686884E-03 3.05882175008E-03 3.16471892204E-03 3.27426990462E-03 3.38760038061E-03 3.50484033718E-03 3.62612421210E-03 3.75159104492E-03 3.88138463306E-03 4.01565369323E-03 4.15455202818E-03 4.29823869896E-03 4.44687820297E-03 4.60064065786E-03 4.75970199155E-03 4.92424413856E-03 5.09445524272E-03 5.27052986672E-03 5.45266920841E-03 5.64108132433E-03 5.83598136048E-03 6.03759179070E-03 6.24614266281E-03 6.46187185282E-03 6.68502532738E-03 6.91585741477E-03 7.15463108465E-03 7.40161823689E-03 7.65709999972E-03 7.92136703740E-03 8.19471986788E-03 8.47746919053E-03 8.76993622439E-03 9.07245305713E-03 9.38536300514E-03 9.70902098495E-03 1.00437938964E-02 1.03900610179E-02 1.07482144138E-02 1.11186593548E-02 1.15018147513E-02 1.18981136001E-02 1.23080034446E-02 1.27319468498E-02 1.31704218911E-02 1.36239226584E-02 1.40929597750E-02 1.45780609327E-02 1.50797714419E-02 1.55986547994E-02 1.61352932719E-02 1.66902884965E-02 1.72642621001E-02 1.78578563346E-02 1.84717347324E-02 1.91065827791E-02 1.97631086059E-02 2.04420437011E-02 2.11441436417E-02 2.18701888446E-02 2.26209853384E-02 2.33973655562E-02 2.42001891492E-02 2.50303438217E-02 2.58887461880E-02 2.67763426506E-02 2.76941103012E-02 2.86430578435E-02 2.96242265392E-02 3.06386911757E-02 3.16875610572E-02 3.27719810188E-02 3.38931324627E-02 3.50522344176E-02 3.62505446211E-02 3.74893606240E-02 3.87700209173E-02 4.00939060815E-02 4.14624399566E-02 4.28770908346E-02 4.43393726713E-02 4.58508463190E-02 4.74131207779E-02 4.90278544660E-02 5.06967565062E-02 5.24215880294E-02 5.42041634920E-02 5.60463520076E-02 5.79500786891E-02 5.99173260014E-02 6.19501351208E-02 6.40506073005E-02 6.62209052384E-02 6.84632544448E-02 7.07799446069E-02 7.31733309465E-02 7.56458355681E-02 7.81999487917E-02 8.08382304674E-02 8.35633112657E-02 8.63778939397E-02 8.92847545521E-02 9.22867436613E-02 9.53867874605E-02 9.85878888617E-02 1.01893128517E-01 1.05305665769E-01 1.08828739523E-01 1.12465669022E-01 1.16219854534E-01 1.20094777915E-01 1.24094003055E-01 1.28221176185E-01 1.32480026032E-01 1.36874363813E-01 1.41408083040E-01 1.46085159132E-01 1.50909648804E-01 1.55885689229E-01 1.61017496931E-01 1.66309366407E-01 1.71765668443E-01 1.77390848105E-01 1.83189422370E-01 1.89165977384E-01 1.95325165300E-01 2.01671700677E-01 2.08210356404E-01 2.14945959111E-01 2.21883384031E-01 2.29027549277E-01 2.36383409492E-01 2.43955948827E-01 2.51750173201E-01 2.59771101805E-01 2.68023757790E-01 2.76513158088E-01 2.85244302323E-01 2.94222160746E-01 3.03451661138E-01 3.12937674623E-01 3.22685000333E-01 3.32698348848E-01 3.42982324362E-01 3.53541405492E-01 3.64379924676E-01 3.75502046078E-01 3.86911741932E-01 3.98612767261E-01 4.10608632886E-01 4.22902576664E-01 4.35497532880E-01 4.48396099719E-01 4.61600504757E-01 4.75112568402E-01 4.88933665216E-01 5.03064683074E-01 5.17505980095E-01 5.32257339302E-01 5.47317920975E-01 5.62686212661E-01 5.78359976832E-01 5.94336196167E-01 6.10611016488E-01 6.27179687348E-01 6.44036500331E-01 6.61174725118E-01 6.78586543405E-01 6.96262980780E-01 7.14193836707E-01 7.32367612780E-01 7.50771439454E-01 7.69391001509E-01 7.88210462515E-01 8.07212388651E-01 8.26377672246E-01 8.45685455494E-01 8.65113054825E-01 8.84635886506E-01 9.04227394082E-01 9.23858978367E-01 9.43499930756E-01 9.63117370702E-01 9.82676188298E-01 1.00213899299E+00 1.02146606952E+00 1.04061534230E+00 1.05954234954E+00 1.07820022848E+00 1.09653971317E+00 1.11450914648E+00 1.13205450791E+00 1.14911945889E+00 1.16564540747E+00 1.18157159423E+00 1.19683520129E+00 1.21137148642E+00 1.22511394410E+00 1.23799449563E+00 1.24994371008E+00 1.26089105790E+00 1.27076519896E+00 1.27949430659E+00 1.28700642896E+00 1.29322988887E+00 1.29809372286E+00 1.30152815999E+00 1.30346514024E+00 1.30383887210E+00 1.30258642820E+00 1.29964837703E+00 1.29496944845E+00 1.28849922941E+00 1.28019288558E+00 1.27001190371E+00 1.25792484824E+00 1.24390812466E+00 1.22794674111E+00 1.21003505815E+00 1.19017751583E+00 1.16838932570E+00 1.14469711448E+00 1.11913950490E+00 1.09176761848E+00 1.06264548411E+00 1.03185033606E+00 9.99472784470E-01 9.65616841812E-01 9.30399789230E-01 8.93951867525E-01 8.56415779149E-01 8.17945989465E-01 7.78707818124E-01 7.38876314467E-01 6.98634914586E-01 6.58173881864E-01 6.17688537551E-01 5.77377293081E-01 5.37439501376E-01 4.98073150208E-01 4.59472426790E-01 4.21825188998E-01 3.85310385231E-01 3.50095471680E-01 3.16333883224E-01 2.84162622225E-01 2.53700038723E-01 2.25043885825E-01 1.98269745383E-01 1.73429930004E-01 1.50552975024E-01 1.29643831759E-01 1.10684848700E-01 9.36375580764E-02 7.84451331294E-02 6.50350831604E-02 5.33212063595E-02 4.32028622733E-02 3.45579813749E-02 2.72523452705E-02 2.11481361371E-02 1.61124829612E-02 1.20179132285E-02 8.74335769997E-03 6.17494509166E-03 4.20655060678E-03 2.74013608629E-03 1.68587053680E-03 9.62095774530E-04 4.95172569902E-04 2.19331725208E-04 7.66610577464E-05 1.74854239705E-05 1.47359908888E-06 1.86119855618E-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 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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