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 -7.01361638504 3P 3 1 6.00 10.00000000000 2.00000000000 -4.52673188039 3D 3 2 6.50 10.00000000000 2.00000000000 -0.69234910980 4S 4 0 1.00 10.00000000000 2.00000000000 -0.59251721018 4P 4 1 0.00 10.00000000000 2.00000000000 -0.28102609266 0 Version Number Fe Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 16.00000000000 Z valence -252.73169918803 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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-4.23601148488E-01 -3.77264897841E-01 -3.28983892554E-01 -2.79435953957E-01 -2.29404073040E-01 -1.79766943429E-01 -1.31482438917E-01 -8.55626160968E-02 -4.30387872101E-02 -4.91532652269E-03 2.78889418728E-02 5.46124712590E-02 7.47359035113E-02 8.80791993201E-02 9.49086622375E-02 9.60495932669E-02 9.29978773513E-02 8.80206257114E-02 8.42322137158E-02 8.56274979463E-02 9.70489860394E-02 1.24059374262E-01 1.72685922644E-01 2.48999390309E-01 3.58489465774E-01 5.05203098289E-01 6.90625675799E-01 9.12313082012E-01 1.16233322427E+00 1.42566027797E+00 1.67879978585E+00 1.88913097763E+00 2.01576619419E+00 2.01319012679E+00 1.83961967344E+00 1.47295626689E+00 9.38949906488E-01 3.54585451285E-01 2.67297256509E-02 -8.37976148020E-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 -3.92300692456E+00 1 2 1.65660850698E+00 2 2 4.66888177941E+00 3 3 4.85988111455E+00 3 4 -1.43817570887E+01 4 4 3.23199359142E+01 5 5 4.06641593564E+01 5 6 -4.66269090183E+01 6 6 5.32282322131E+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)) 9.57342307217E-01 Q_int 0.00000000000E+00 2.13778751373E-11 8.69794467380E-11 1.99072864060E-10 3.60017187189E-10 5.72265738790E-10 8.38369575129E-10 1.16098108056E-09 1.54285768980E-09 1.98686574238E-09 2.49598447410E-09 3.07331015003E-09 3.72206034415E-09 4.44557837079E-09 5.24733787305E-09 6.13094757376E-09 7.10015619468E-09 8.15885754975E-09 9.31109581854E-09 1.05610710061E-08 1.19131445958E-08 1.33718454020E-08 1.49418756288E-08 1.66281171439E-08 1.84356379722E-08 2.03696990195E-08 2.24357610333E-08 2.46394918081E-08 2.69867736453E-08 2.94837110753E-08 3.21366388518E-08 3.49521302269E-08 3.79370055182E-08 4.10983409760E-08 4.44434779630E-08 4.79800324566E-08 5.17159048842E-08 5.56592903051E-08 5.98186889486E-08 6.42029171230E-08 6.88211185069E-08 7.36827758361E-08 7.87977230010E-08 8.41761575680E-08 8.98286537390E-08 9.57661757658E-08 1.02000091834E-07 1.08542188432E-07 1.15404685225E-07 1.22600250449E-07 1.30142016842E-07 1.38043598133E-07 1.46319106110E-07 1.54983168278E-07 1.64050946146E-07 1.73538154140E-07 1.83461079187E-07 1.93836600974E-07 2.04682212925E-07 2.16016043900E-07 2.27856880659E-07 2.40224191104E-07 2.53138148340E-07 2.66619655565E-07 2.80690371837E-07 2.95372738735E-07 3.10690007951E-07 3.26666269842E-07 3.43326482980E-07 3.60696504729E-07 3.78803122889E-07 3.97674088442E-07 4.17338149436E-07 4.37825086052E-07 4.59165746893E-07 4.81392086529E-07 5.04537204359E-07 5.28635384813E-07 5.53722138968E-07 5.79834247596E-07 6.07009805719E-07 6.35288268713E-07 6.64710500010E-07 6.95318820463E-07 7.27157059425E-07 7.60270607603E-07 7.94706471751E-07 8.30513331262E-07 8.67741596723E-07 9.06443470513E-07 9.46673009492E-07 9.88486189883E-07 1.03194097439E-06 1.07709738168E-06 1.12401755820E-06 1.17276585260E-06 1.22340889264E-06 1.27601566482E-06 1.33065759676E-06 1.38740864242E-06 1.44634537031E-06 1.50754705473E-06 1.57109577020E-06 1.63707648915E-06 1.70557718298E-06 1.77668892668E-06 1.85050600701E-06 1.92712603448E-06 2.00665005919E-06 2.08918269069E-06 2.17483222198E-06 2.26371075787E-06 2.35593434765E-06 2.45162312255E-06 2.55090143779E-06 2.65389801962E-06 2.76074611749E-06 2.87158366146E-06 2.98655342498E-06 3.10580319348E-06 3.22948593866E-06 3.35775999882E-06 3.49078926556E-06 3.62874337677E-06 3.77179791644E-06 3.92013462131E-06 4.07394159472E-06 4.23341352780E-06 4.39875192840E-06 4.57016535786E-06 4.74786967605E-06 4.93208829482E-06 5.12305244025E-06 5.32100142401E-06 5.52618292401E-06 5.73885327489E-06 5.95927776846E-06 6.18773096455E-06 6.42449701265E-06 6.66986998462E-06 6.92415421897E-06 7.18766467702E-06 7.46072731132E-06 7.74367944690E-06 8.03687017564E-06 8.34066076434E-06 8.65542507680E-06 8.98155001058E-06 9.31943594885E-06 9.66949722778E-06 1.00321626202E-05 1.04078758359E-05 1.07970960392E-05 1.12002983846E-05 1.16179745707E-05 1.20506334132E-05 1.24988014381E-05 1.29630234952E-05 1.34438633925E-05 1.39419045529E-05 1.44577506937E-05 1.49920265289E-05 1.55453784965E-05 1.61184755107E-05 1.67120097398E-05 1.73266974113E-05 1.79632796449E-05 1.86225233136E-05 1.93052219355E-05 2.00121965957E-05 2.07442969004E-05 2.15024019635E-05 2.22874214279E-05 2.31002965219E-05 2.39420011514E-05 2.48135430307E-05 2.57159648523E-05 2.66503454960E-05 2.76178012813E-05 2.86194872619E-05 2.96565985654E-05 3.07303717791E-05 3.18420863834E-05 3.29930662356E-05 3.41846811037E-05 3.54183482538E-05 3.66955340926E-05 3.80177558655E-05 3.93865834149E-05 4.08036409975E-05 4.22706091656E-05 4.37892267127E-05 4.53612926865E-05 4.69886684709E-05 4.86732799409E-05 5.04171196904E-05 5.22222493382E-05 5.40908019127E-05 5.60249843193E-05 5.80270798929E-05 6.00994510381E-05 6.22445419612E-05 6.44648814956E-05 6.67630860253E-05 6.91418625091E-05 7.16040116087E-05 7.41524309255E-05 7.67901183483E-05 7.95201755169E-05 8.23458114048E-05 8.52703460259E-05 8.82972142688E-05 9.14299698632E-05 9.46722894829E-05 9.80279769915E-05 1.01500967832E-04 1.05095333572E-04 1.08815286600E-04 1.12665184987E-04 1.16649537517E-04 1.20773008889E-04 1.25040425095E-04 1.29456778993E-04 1.34027236059E-04 1.38757140349E-04 1.43652020660E-04 1.48717596905E-04 1.53959786709E-04 1.59384712226E-04 1.64998707204E-04 1.70808324278E-04 1.76820342524E-04 1.83041775273E-04 1.89479878187E-04 1.96142157624E-04 2.03036379279E-04 2.10170577134E-04 2.17553062708E-04 2.25192434629E-04 2.33097588536E-04 2.41277727320E-04 2.49742371721E-04 2.58501371283E-04 2.67564915695E-04 2.76943546516E-04 2.86648169304E-04 2.96690066167E-04 3.07080908740E-04 3.17832771611E-04 3.28958146213E-04 3.40469955185E-04 3.52381567234E-04 3.64706812507E-04 3.77459998488E-04 3.90655926447E-04 4.04309908452E-04 4.18437784962E-04 4.33055943031E-04 4.48181335136E-04 4.63831498646E-04 4.80024575972E-04 4.96779335396E-04 5.14115192621E-04 5.32052233070E-04 5.50611234929E-04 5.69813693007E-04 5.89681843393E-04 6.10238688973E-04 6.31508025818E-04 6.53514470474E-04 6.76283488197E-04 6.99841422144E-04 7.24215523577E-04 7.49433983093E-04 7.75525962931E-04 8.02521630382E-04 8.30452192344E-04 8.59349931060E-04 8.89248241085E-04 9.20181667510E-04 9.52185945497E-04 9.85298041172E-04 1.01955619391E-03 1.05499996006E-03 1.09167025820E-03 1.12960941586E-03 1.16886121796E-03 1.20947095676E-03 1.25148548365E-03 1.29495326261E-03 1.33992442555E-03 1.38645082949E-03 1.43458611575E-03 1.48438577109E-03 1.53590719100E-03 1.58920974505E-03 1.64435484458E-03 1.70140601261E-03 1.76042895615E-03 1.82149164094E-03 1.88466436882E-03 1.95001985757E-03 2.01763332364E-03 2.08758256750E-03 2.15994806204E-03 2.23481304388E-03 2.31226360776E-03 2.39238880414E-03 2.47528074016E-03 2.56103468389E-03 2.64974917217E-03 2.74152612209E-03 2.83647094618E-03 2.93469267155E-03 3.03630406293E-03 3.14142174991E-03 3.25016635850E-03 3.36266264697E-03 3.47903964634E-03 3.59943080555E-03 3.72397414147E-03 3.85281239391E-03 3.98609318580E-03 4.12396918877E-03 4.26659829409E-03 4.41414378949E-03 4.56677454164E-03 4.72466518481E-03 4.88799631575E-03 5.05695469495E-03 5.23173345461E-03 5.41253231340E-03 5.59955779830E-03 5.79302347371E-03 5.99315017812E-03 6.20016626840E-03 6.41430787217E-03 6.63581914831E-03 6.86495255602E-03 7.10196913247E-03 7.34713877956E-03 7.60074055986E-03 7.86306300207E-03 8.13440441632E-03 8.41507321956E-03 8.70538827127E-03 9.00567921996E-03 9.31628686056E-03 9.63756350320E-03 9.96987335355E-03 1.03135929051E-02 1.06691113439E-02 1.10368309656E-02 1.14171676055E-02 1.18105510825E-02 1.22174256557E-02 1.26382504958E-02 1.30735001707E-02 1.35236651453E-02 1.39892522977E-02 1.44707854493E-02 1.49688059118E-02 1.54838730502E-02 1.60165648624E-02 1.65674785758E-02 1.71372312611E-02 1.77264604643E-02 1.83358248562E-02 1.89660049012E-02 1.96177035441E-02 2.02916469170E-02 2.09885850652E-02 2.17092926930E-02 2.24545699306E-02 2.32252431205E-02 2.40221656257E-02 2.48462186584E-02 2.56983121311E-02 2.65793855284E-02 2.74904088016E-02 2.84323832853E-02 2.94063426357E-02 3.04133537926E-02 3.14545179630E-02 3.25309716278E-02 3.36438875709E-02 3.47944759316E-02 3.59839852786E-02 3.72137037073E-02 3.84849599584E-02 3.97991245595E-02 4.11576109870E-02 4.25618768500E-02 4.40134250943E-02 4.55138052262E-02 4.70646145553E-02 4.86674994562E-02 5.03241566462E-02 5.20363344800E-02 5.38058342585E-02 5.56345115510E-02 5.75242775290E-02 5.94771003094E-02 6.14950063053E-02 6.35800815827E-02 6.57344732189E-02 6.79603906621E-02 7.02601070867E-02 7.26359607430E-02 7.50903562966E-02 7.76257661530E-02 8.02447317645E-02 8.29498649130E-02 8.57438489648E-02 8.86294400905E-02 9.16094684452E-02 9.46868393013E-02 9.78645341270E-02 1.01145611603E-01 1.04533208570E-01 1.08030540894E-01 1.11640904245E-01 1.15367674775E-01 1.19214309689E-01 1.23184347685E-01 1.27281409265E-01 1.31509196897E-01 1.35871495007E-01 1.40372169797E-01 1.45015168860E-01 1.49804520585E-01 1.54744333325E-01 1.59838794307E-01 1.65092168274E-01 1.70508795816E-01 1.76093091385E-01 1.81849540953E-01 1.87782699296E-01 1.93897186866E-01 2.00197686226E-01 2.06688938013E-01 2.13375736393E-01 2.20262923974E-01 2.27355386135E-01 2.34658044734E-01 2.42175851152E-01 2.49913778627E-01 2.57876813828E-01 2.66069947628E-01 2.74498165021E-01 2.83166434126E-01 2.92079694226E-01 3.01242842792E-01 3.10660721414E-01 3.20338100597E-01 3.30279663349E-01 3.40489987492E-01 3.50973526642E-01 3.61734589770E-01 3.72777319305E-01 3.84105667667E-01 3.95723372200E-01 4.07633928404E-01 4.19840561413E-01 4.32346195633E-01 4.45153422484E-01 4.58264466173E-01 4.71681147424E-01 4.85404845121E-01 4.99436455788E-01 5.13776350867E-01 5.28424331734E-01 5.43379582432E-01 5.58640620072E-01 5.74205242899E-01 5.90070475996E-01 6.06232514664E-01 6.22686665458E-01 6.39427284961E-01 6.56447716327E-01 6.73740223692E-01 6.91295924555E-01 7.09104720274E-01 7.27155224836E-01 7.45434692115E-01 7.63928941851E-01 7.82622284646E-01 8.01497446296E-01 8.20535491840E-01 8.39715749771E-01 8.59015736881E-01 8.78411084313E-01 8.97875465428E-01 9.17380526176E-01 9.36895818753E-01 9.56388739361E-01 9.75824471026E-01 9.95165932459E-01 1.01437373408E+00 1.03340614240E+00 1.05221905400E+00 1.07076598052E+00 1.08899804614E+00 1.10686399908E+00 1.12431023869E+00 1.14128086001E+00 1.15771771742E+00 1.17356050938E+00 1.18874688597E+00 1.20321258142E+00 1.21689157327E+00 1.22971627037E+00 1.24161773137E+00 1.25252591574E+00 1.26236996882E+00 1.27107854259E+00 1.27858015356E+00 1.28480357866E+00 1.28967829028E+00 1.29313493060E+00 1.29510582532E+00 1.29552553635E+00 1.29433145221E+00 1.29146441449E+00 1.28686937777E+00 1.28049609982E+00 1.27229985756E+00 1.26224218378E+00 1.25029161829E+00 1.23642446596E+00 1.22062555328E+00 1.20288897356E+00 1.18321880991E+00 1.16162982382E+00 1.13814809617E+00 1.11281160639E+00 1.08567073454E+00 1.05678867052E+00 1.02624171390E+00 9.94119447825E-01 9.60524770404E-01 9.25573767684E-01 8.89395412978E-01 8.52131078999E-01 8.13933851015E-01 7.74967631832E-01 7.35406032429E-01 6.95431045693E-01 6.55231504878E-01 6.15001333057E-01 5.74937594936E-01 5.35238367894E-01 4.96100454894E-01 4.57716967950E-01 4.20274817132E-01 3.83952146610E-01 3.48915766145E-01 3.15318633869E-01 2.83297454392E-01 2.52970465588E-01 2.24435497813E-01 1.97768400687E-01 1.73021943503E-01 1.50225302787E-01 1.29384247835E-01 1.10482109730E-01 9.34815489431E-02 7.83269828367E-02 6.49472336193E-02 5.32574070359E-02 4.31580498643E-02 3.45280057363E-02 2.72336599765E-02 2.11377552160E-02 1.61079372420E-02 1.20172101436E-02 8.74493864151E-03 6.17764068114E-03 4.20953385931E-03 2.74287380081E-03 1.68807290700E-03 9.63664661426E-04 4.96148730009E-04 2.19842076442E-04 7.68675509857E-05 1.75389380542E-05 1.47857216849E-06 1.88613891880E-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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