Generated using Vanderbilt code, version 7 3 4 Author: Hoi-Land Sit & Nicola Marzari Generation date: 7 2 2003 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 -8.52852224700 3P 3 1 6.00 10.00000000000 2.00000000000 -6.02494805500 3D 3 2 5.50 10.00000000000 2.00000000000 -2.11634154400 4S 4 0 0.40 10.00000000000 2.00000000000 -1.56924129400 4P 4 1 0.10 10.00000000000 2.00000000000 -1.12061544300 0 Version Number Fe Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 16.00000000000 Z valence -250.57352621700 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 5.50 4S 0 0.40 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-6.79936418436E-01 -6.20526535542E-01 -5.56436880491E-01 -4.87884035333E-01 -4.15164468560E-01 -3.38660065073E-01 -2.58842323538E-01 -1.76274718512E-01 -9.16126483739E-02 -5.60032387001E-03 8.09361017042E-02 1.67099892697E-01 2.51940305649E-01 3.34475046764E-01 4.13719145464E-01 4.88720547652E-01 5.58602367314E-01 6.22611210990E-01 6.80170258050E-01 7.30934813916E-01 7.74846808055E-01 8.12183173628E-01 8.43591209988E-01 8.70101947538E-01 8.93110306533E-01 9.14308693875E-01 9.35558989457E-01 9.58687265418E-01 9.85187038254E-01 1.01582187129E+00 1.05012896568E+00 1.08584527179E+00 1.11831138002E+00 1.13996279220E+00 1.14010278895E+00 1.10527956659E+00 1.02078143187E+00 8.74045955259E-01 6.61169849127E-01 3.98438306740E-01 1.40179426257E-01 1.93278127397E-02 -7.83119509342E-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 3.13472985843E+00 1 2 -7.64585046160E+00 2 2 2.58189396769E+01 3 3 3.51571634079E+01 3 4 -5.63517229077E+01 4 4 9.32330858767E+01 5 5 1.07189991743E+02 5 6 -1.25081936034E+02 6 6 1.47797782608E+02 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)) 9.26847025959E-01 Q_int 0.00000000000E+00 2.05615332504E-11 8.36580237612E-11 1.91471008569E-10 3.46269463992E-10 5.50413029386E-10 8.06355345627E-10 1.11664751233E-09 1.48394166799E-09 1.91099469726E-09 2.40067206994E-09 2.95595181620E-09 3.57992864280E-09 4.27581819528E-09 5.04696147115E-09 5.89682938950E-09 6.82902752228E-09 7.84730099311E-09 8.95553954929E-09 1.01577828133E-08 1.14582257195E-08 1.28612241436E-08 1.43713007302E-08 1.59931509262E-08 1.77316492275E-08 1.95918556456E-08 2.15790224020E-08 2.36986008593E-08 2.59562486955E-08 2.83578373317E-08 3.09094596206E-08 3.36174378064E-08 3.64883317638E-08 3.95289475275E-08 4.27463461208E-08 4.61478526948E-08 4.97410659892E-08 5.35338681241E-08 5.75344347367E-08 6.17512454731E-08 6.61930948485E-08 7.08691034883E-08 7.57887297631E-08 8.09617818319E-08 8.63984301071E-08 9.21092201562E-08 9.81050860557E-08 1.04397364212E-07 1.10997807667E-07 1.17918600904E-07 1.25172375168E-07 1.32772224333E-07 1.40731721307E-07 1.49064935028E-07 1.57786448042E-07 1.66911374699E-07 1.76455379988E-07 1.86434699024E-07 1.96866157222E-07 2.07767191168E-07 2.19155870225E-07 2.31050918889E-07 2.43471739927E-07 2.56438438322E-07 2.69971846054E-07 2.84093547741E-07 2.98825907177E-07 3.14192094801E-07 3.30216116106E-07 3.46922841062E-07 3.64338034541E-07 3.82488387818E-07 4.01401551159E-07 4.21106167552E-07 4.41631907604E-07 4.63009505661E-07 4.85270797175E-07 5.08448757386E-07 5.32577541330E-07 5.57692525259E-07 5.83830349490E-07 6.11028962741E-07 6.39327668023E-07 6.68767170112E-07 6.99389624681E-07 7.31238689135E-07 7.64359575213E-07 7.98799103424E-07 8.34605759361E-07 8.71829751988E-07 9.10523073935E-07 9.50739563900E-07 9.92534971211E-07 1.03596702263E-06 1.08109549148E-06 1.12798226916E-06 1.17669143918E-06 1.22728935370E-06 1.27984471277E-06 1.33442864633E-06 1.39111479902E-06 1.44997941797E-06 1.51110144355E-06 1.57456260342E-06 1.64044750969E-06 1.70884375952E-06 1.77984203922E-06 1.85353623191E-06 1.93002352897E-06 2.00940454529E-06 2.09178343858E-06 2.17726803276E-06 2.26596994567E-06 2.35800472113E-06 2.45349196573E-06 2.55255549013E-06 2.65532345549E-06 2.76192852482E-06 2.87250801961E-06 2.98720408190E-06 3.10616384196E-06 3.22953959176E-06 3.35748896449E-06 3.49017512020E-06 3.62776693798E-06 3.77043921473E-06 3.91837287082E-06 4.07175516286E-06 4.23077990387E-06 4.39564769102E-06 4.56656614129E-06 4.74375013527E-06 4.92742206939E-06 5.11781211689E-06 5.31515849782E-06 5.51970775834E-06 5.73171505976E-06 5.95144447752E-06 6.17916931049E-06 6.41517240105E-06 6.65974646617E-06 6.91319443997E-06 7.17582982811E-06 7.44797707445E-06 7.72997194038E-06 8.02216189727E-06 8.32490653249E-06 8.63857796944E-06 8.96356130217E-06 9.30025504492E-06 9.64907159733E-06 1.00104377256E-05 1.03847950603E-05 1.07726006116E-05 1.11743273019E-05 1.15904645173E-05 1.20215186779E-05 1.24680138274E-05 1.29304922445E-05 1.34095150732E-05 1.39056629772E-05 1.44195368151E-05 1.49517583399E-05 1.55029709225E-05 1.60738403001E-05 1.66650553501E-05 1.72773288917E-05 1.79113985141E-05 1.85680274340E-05 1.92480053824E-05 1.99521495222E-05 2.06813053977E-05 2.14363479159E-05 2.22181823633E-05 2.30277454561E-05 2.38660064281E-05 2.47339681552E-05 2.56326683194E-05 2.65631806121E-05 2.75266159802E-05 2.85241239141E-05 2.95568937807E-05 3.06261562022E-05 3.17331844832E-05 3.28792960856E-05 3.40658541558E-05 3.52942691044E-05 3.65660002395E-05 3.78825574573E-05 3.92455029909E-05 4.06564532193E-05 4.21170805384E-05 4.36291152977E-05 4.51943478026E-05 4.68146303869E-05 4.84918795557E-05 5.02280782030E-05 5.20252779060E-05 5.38856012975E-05 5.58112445216E-05 5.78044797727E-05 5.98676579232E-05 6.20032112412E-05 6.42136562024E-05 6.65015963984E-05 6.88697255459E-05 7.13208305995E-05 7.38577949719E-05 7.64836018649E-05 7.92013377157E-05 8.20141957616E-05 8.49254797282E-05 8.79386076444E-05 9.10571157887E-05 9.42846627724E-05 9.76250337627E-05 1.01082144852E-04 1.04660047577E-04 1.08362933596E-04 1.12195139524E-04 1.16161151937E-04 1.20265612545E-04 1.24513323554E-04 1.28909253194E-04 1.33458541461E-04 1.38166506032E-04 1.43038648408E-04 1.48080660246E-04 1.53298429931E-04 1.58698049355E-04 1.64285820943E-04 1.70068264915E-04 1.76052126799E-04 1.82244385203E-04 1.88652259858E-04 1.95283219930E-04 2.02144992628E-04 2.09245572101E-04 2.16593228645E-04 2.24196518226E-04 2.32064292331E-04 2.40205708158E-04 2.48630239158E-04 2.57347685938E-04 2.66368187537E-04 2.75702233102E-04 2.85360673947E-04 2.95354736042E-04 3.05696032928E-04 3.16396579071E-04 3.27468803682E-04 3.38925565010E-04 3.50780165123E-04 3.63046365205E-04 3.75738401372E-04 3.88871001035E-04 4.02459399825E-04 4.16519359099E-04 4.31067184048E-04 4.46119742428E-04 4.61694483935E-04 4.77809460244E-04 4.94483345735E-04 5.11735458935E-04 5.29585784693E-04 5.48054997119E-04 5.67164483307E-04 5.86936367872E-04 6.07393538335E-04 6.28559671373E-04 6.50459259969E-04 6.73117641500E-04 6.96561026778E-04 7.20816530095E-04 7.45912200294E-04 7.71877052905E-04 7.98741103380E-04 8.26535401474E-04 8.55292066790E-04 8.85044325554E-04 9.15826548640E-04 9.47674290898E-04 9.80624331832E-04 1.01471471766E-03 1.04998480481E-03 1.08647530493E-03 1.12422833140E-03 1.16328744743E-03 1.20369771585E-03 1.24550575055E-03 1.28875976967E-03 1.33350965065E-03 1.37980698715E-03 1.42770514782E-03 1.47725933721E-03 1.52852665863E-03 1.58156617927E-03 1.63643899738E-03 1.69320831191E-03 1.75193949435E-03 1.81270016314E-03 1.87556026052E-03 1.94059213204E-03 2.00787060873E-03 2.07747309207E-03 2.14947964183E-03 2.22397306688E-03 2.30103901912E-03 2.38076609045E-03 2.46324591321E-03 2.54857326381E-03 2.63684617000E-03 2.72816602169E-03 2.82263768548E-03 2.92036962310E-03 3.02147401378E-03 3.12606688077E-03 3.23426822203E-03 3.34620214539E-03 3.46199700816E-03 3.58178556146E-03 3.70570509931E-03 3.83389761276E-03 3.96650994909E-03 4.10369397633E-03 4.24560675331E-03 4.39241070522E-03 4.54427380509E-03 4.70136976125E-03 4.86387821100E-03 5.03198492056E-03 5.20588199180E-03 5.38576807558E-03 5.57184859217E-03 5.76433595893E-03 5.96344982535E-03 6.16941731581E-03 6.38247328025E-03 6.60286055295E-03 6.83083021971E-03 7.06664189372E-03 7.31056400028E-03 7.56287407066E-03 7.82385904551E-03 8.09381558785E-03 8.37305040613E-03 8.66188058756E-03 8.96063394205E-03 9.26964935696E-03 9.58927716308E-03 9.91987951214E-03 1.02618307661E-02 1.06155178986E-02 1.09813409088E-02 1.13597132483E-02 1.17510622609E-02 1.21558296358E-02 1.25744718752E-02 1.30074607755E-02 1.34552839230E-02 1.39184452056E-02 1.43974653379E-02 1.48928824039E-02 1.54052524142E-02 1.59351498807E-02 1.64831684070E-02 1.70499212970E-02 1.76360421798E-02 1.82421856536E-02 1.88690279469E-02 1.95172675989E-02 2.01876261579E-02 2.08808489003E-02 2.15977055676E-02 2.23389911245E-02 2.31055265365E-02 2.38981595684E-02 2.47177656030E-02 2.55652484812E-02 2.64415413633E-02 2.73476076114E-02 2.82844416939E-02 2.92530701109E-02 3.02545523425E-02 3.12899818181E-02 3.23604869078E-02 3.34672319363E-02 3.46114182176E-02 3.57942851122E-02 3.70171111055E-02 3.82812149072E-02 3.95879565715E-02 4.09387386384E-02 4.23350072939E-02 4.37782535503E-02 4.52700144444E-02 4.68118742537E-02 4.84054657295E-02 5.00524713451E-02 5.17546245591E-02 5.35137110905E-02 5.53315702064E-02 5.72100960185E-02 5.91512387875E-02 6.11570062327E-02 6.32294648450E-02 6.53707411998E-02 6.75830232678E-02 6.98685617194E-02 7.22296712201E-02 7.46687317133E-02 7.71881896845E-02 7.97905594043E-02 8.24784241448E-02 8.52544373629E-02 8.81213238460E-02 9.10818808125E-02 9.41389789618E-02 9.72955634648E-02 1.00554654888E-01 1.03919350040E-01 1.07392822740E-01 1.10978324481E-01 1.14679184996E-01 1.18498812705E-01 1.22440695029E-01 1.26508398568E-01 1.30705569117E-01 1.35035931509E-01 1.39503289275E-01 1.44111524097E-01 1.48864595031E-01 1.53766537495E-01 1.58821461987E-01 1.64033552516E-01 1.69407064729E-01 1.74946323690E-01 1.80655721313E-01 1.86539713388E-01 1.92602816199E-01 1.98849602687E-01 2.05284698123E-01 2.11912775267E-01 2.18738548969E-01 2.25766770171E-01 2.33002219274E-01 2.40449698825E-01 2.48114025482E-01 2.56000021204E-01 2.64112503621E-01 2.72456275534E-01 2.81036113488E-01 2.89856755370E-01 2.98922886960E-01 3.08239127397E-01 3.17810013481E-01 3.27639982753E-01 3.37733355296E-01 3.48094314183E-01 3.58726884506E-01 3.69634910920E-01 3.80822033637E-01 3.92291662792E-01 4.04046951118E-01 4.16090764861E-01 4.28425652865E-01 4.41053813769E-01 4.53977061238E-01 4.67196787181E-01 4.80713922898E-01 4.94528898093E-01 5.08641597721E-01 5.23051316623E-01 5.37756711923E-01 5.52755753160E-01 5.68045670154E-01 5.83622898608E-01 5.99483023460E-01 6.15620720029E-01 6.32029693011E-01 6.48702613392E-01 6.65631053395E-01 6.82805419577E-01 7.00214884248E-01 7.17847315389E-01 7.35689205311E-01 7.53725598320E-01 7.71940017696E-01 7.90314392351E-01 8.08828983576E-01 8.27462312343E-01 8.46191087691E-01 8.64990136775E-01 8.83832337256E-01 9.02688552739E-01 9.21527572072E-01 9.40316053399E-01 9.59018473910E-01 9.77597086361E-01 9.96011883482E-01 1.01422057152E+00 1.03217855419E+00 1.04983892849E+00 1.06715249386E+00 1.08406777616E+00 1.10053106825E+00 1.11648648884E+00 1.13187606133E+00 1.14663981458E+00 1.16071590729E+00 1.17404077809E+00 1.18654932303E+00 1.19817510238E+00 1.20885057840E+00 1.21850738597E+00 1.22707663734E+00 1.23448926251E+00 1.24067638635E+00 1.24556974311E+00 1.24910212911E+00 1.25120789329E+00 1.25182346553E+00 1.25088792158E+00 1.24834358300E+00 1.24413664990E+00 1.23821786332E+00 1.23054319316E+00 1.22107454707E+00 1.20978049401E+00 1.19663699584E+00 1.18162813863E+00 1.16474685461E+00 1.14599562435E+00 1.12538714760E+00 1.10294497033E+00 1.07870405425E+00 1.05271127442E+00 1.02502582963E+00 9.95719549813E-01 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