Generated using Vanderbilt code, version 7 3 4 Author: unknown Generation date: 27 7 2005 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.10000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4F 4 3 1.00 10.00000000000 1.80000000000 -0.39547555416 5S 5 0 2.00 10.00000000000 1.60000000000 -2.98314000093 5P 5 1 6.00 10.00000000000 1.80000000000 -1.70705941252 5D 5 2 1.00 10.00000000000 1.80000000000 -0.22485386450 6S 6 0 2.00 10.00000000000 1.60000000000 -0.27522397471 0 Version Number Ce Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 12.00000000000 Z valence -150.74977779744 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 3 Max angular momentum component 947 Number of points in mesh 5 5 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4F 3 1.00 5S 0 2.00 5P 1 6.00 5D 2 1.00 6S 0 2.00 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9.96684195570E-10 1.06605062019E-09 1.14023474434E-09 1.21957056844E-09 1.30441516441E-09 1.39515040248E-09 1.49218490869E-09 1.59595466822E-09 1.70692691139E-09 1.82560053528E-09 1.95250925937E-09 2.08822350337E-09 2.23335343833E-09 2.38855133428E-09 2.55451435312E-09 2.73198836216E-09 2.92177036038E-09 3.12471286509E-09 3.34172712644E-09 3.57378740516E-09 3.82193543672E-09 4.08728538927E-09 4.37102745752E-09 4.67443513203E-09 4.99886950775E-09 5.34578609345E-09 5.71674044789E-09 6.11339647679E-09 6.53753239674E-09 6.99104968196E-09 7.47598150585E-09 7.99450092752E-09 8.54893182942E-09 9.14175847103E-09 9.77563659841E-09 1.04534056606E-08 1.11781022960E-08 1.19529705458E-08 1.27814813912E-08 1.36673436049E-08 1.46145236967E-08 1.56272607793E-08 1.67100884694E-08 1.78678520221E-08 1.91057323537E-08 2.04292682942E-08 2.18443804994E-08 2.33573996464E-08 2.49750927466E-08 2.67046950731E-08 2.85539400232E-08 3.05310985920E-08 3.26450073888E-08 3.49051188118E-08 3.73215346634E-08 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1.57527090374E-06 1.68399859553E-06 1.80022564485E-06 1.92446894458E-06 2.05728097313E-06 2.19925224946E-06 2.35101395710E-06 2.51324073466E-06 2.68665366227E-06 2.87202346461E-06 3.07017390729E-06 3.28198546233E-06 3.50839918865E-06 3.75042091214E-06 4.00912565445E-06 4.28566241207E-06 4.58125921373E-06 4.89722859623E-06 5.23497330517E-06 5.59599262569E-06 5.98188891005E-06 6.39437468181E-06 6.83528021536E-06 7.30656158839E-06 7.81030933088E-06 8.34875764130E-06 8.92429423777E-06 9.53947090222E-06 1.01970146914E-05 1.08998399926E-05 1.16510613325E-05 1.24540070886E-05 1.33122342027E-05 1.42295436580E-05 1.52099974402E-05 1.62579361781E-05 1.73779983328E-05 1.85751405320E-05 1.98546593431E-05 2.12222144983E-05 2.26838537192E-05 2.42460392620E-05 2.59156761710E-05 2.77001425783E-05 2.96073219361E-05 3.16456375556E-05 3.38240893607E-05 3.61522933563E-05 3.86405233117E-05 4.12997559832E-05 4.41417186404E-05 4.71789403576E-05 5.04248064621E-05 5.38936168619E-05 5.76006481083E-05 6.15622198621E-05 6.57957656319E-05 7.03199084623E-05 7.51545415361E-05 8.03209143615E-05 8.58417246478E-05 9.17412162696E-05 9.80452842214E-05 1.04781585697E-04 1.11979659829E-04 1.19671054347E-04 1.27889461277E-04 1.36670861525E-04 1.46053679125E-04 1.56078945610E-04 1.66790475636E-04 1.78235053772E-04 1.90462634141E-04 2.03526552956E-04 2.17483755179E-04 2.32395036264E-04 2.48325299424E-04 2.65343830663E-04 2.83524590261E-04 3.02946525623E-04 3.23693902271E-04 3.45856658035E-04 3.69530779717E-04 3.94818703897E-04 4.21829744759E-04 4.50680548159E-04 4.81495576528E-04 5.14407623564E-04 5.49558363147E-04 5.87098932540E-04 6.27190553481E-04 6.70005192167E-04 7.15726262048E-04 7.64549369675E-04 8.16683109330E-04 8.72349906177E-04 9.31786912795E-04 9.95246961844E-04 1.06299957681E-03 1.13533204802E-03 1.21255057082E-03 1.29498145638E-03 1.38297241864E-03 1.47689393100E-03 1.57714067745E-03 1.68413307734E-03 1.79831891466E-03 1.92017505068E-03 2.05020925154E-03 2.18896210878E-03 2.33700908635E-03 2.49496267016E-03 2.66347465858E-03 2.84323856388E-03 3.03499216870E-03 3.23952020856E-03 3.45765721222E-03 3.69029049991E-03 3.93836332978E-03 4.20287823512E-03 4.48490051259E-03 4.78556191854E-03 5.10606453027E-03 5.44768482773E-03 5.81177795467E-03 6.19978221331E-03 6.61322374945E-03 7.05372148669E-03 7.52299225830E-03 8.02285620055E-03 8.55524235720E-03 9.12219453665E-03 9.72587741668E-03 1.03685828702E-02 1.10527365678E-02 1.17809047859E-02 1.25558014935E-02 1.33802956336E-02 1.42574186731E-02 1.51903723304E-02 1.61825365495E-02 1.72374776239E-02 1.83589565334E-02 1.95509373873E-02 2.08175960309E-02 2.21633287056E-02 2.35927607790E-02 2.51107554919E-02 2.67224226281E-02 2.84331271383E-02 3.02484975385E-02 3.21744341352E-02 3.42171168650E-02 3.63830127850E-02 3.86788829800E-02 4.11117889026E-02 4.36890978825E-02 4.64184878016E-02 4.93079506350E-02 5.23657948300E-02 5.56006462015E-02 5.90214472362E-02 6.26374545476E-02 6.64582341967E-02 7.04936547258E-02 7.47538774740E-02 7.92493440475E-02 8.39907604324E-02 8.89890776149E-02 9.42554681345E-02 9.98012984099E-02 1.05638096225E-01 1.11777513187E-01 1.18231281517E-01 1.25011164953E-01 1.32128903151E-01 1.39596149294E-01 1.47424400433E-01 1.55624920104E-01 1.64208653008E-01 1.73186131202E-01 1.82567371758E-01 1.92361765445E-01 2.02577956558E-01 2.13223713629E-01 2.24305791418E-01 2.35829784188E-01 2.47799971054E-01 2.60219153794E-01 2.73088488445E-01 2.86407311665E-01 3.00172963734E-01 3.14380610212E-01 3.29023064637E-01 3.44090615597E-01 3.59570861461E-01 3.75448557413E-01 3.91705479390E-01 4.08320311059E-01 4.25268559998E-01 4.42522510919E-01 4.60051223862E-01 4.77820587022E-01 4.95793433997E-01 5.13929736887E-01 5.32186886814E-01 5.50520074627E-01 5.68882784836E-01 5.87227415893E-01 6.05506040313E-01 6.23671316782E-01 6.41677565920E-01 6.59482018571E-01 6.77046243142E-01 6.94337753487E-01 7.11331793743E-01 7.28013288129E-01 7.44378934626E-01 7.60439408248E-01 7.76221625012E-01 7.91770998009E-01 8.07153594866E-01 8.22458078305E-01 8.37797279545E-01 8.53309217597E-01 8.69157334666E-01 8.85529671079E-01 9.02636650507E-01 9.20707091382E-01 9.39982002495E-01 9.60705665725E-01 9.83113458196E-01 1.00741582965E+00 1.03377783480E+00 1.06229364115E+00 1.09295550512E+00 1.12561686100E+00 1.15994942851E+00 1.19539466066E+00 1.23111048252E+00 1.26591518755E+00 1.29823166299E+00 1.32603693585E+00 1.34682453537E+00 1.35759056884E+00 1.35485898270E+00 1.33476758126E+00 1.29324444943E+00 1.22631504485E+00 1.13059411021E+00 1.00403461559E+00 8.47029364855E-01 6.63990720580E-01 4.65575873768E-01 2.71743346553E-01 1.16191758069E-01 4.98648172365E-02 3.91563106300E-02 2.93128940369E-02 2.11359518531E-02 1.44358880343E-02 9.12821354397E-03 5.11830490392E-03 2.31871013515E-03 6.43188502367E-04 1.03073726484E-05 1.65658196454E-07 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 6 Number of nonzero Dij 1 1 -7.83816174852E-01 1 2 -6.94578749671E-01 2 2 -4.37869863904E+00 3 3 -1.02685534619E+00 4 4 -2.49446567922E-01 5 5 1.06906862824E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.30000000000E+00 2 1.30000000000E+00 3 1.30000000000E+00 4 1.30000000000E+00 5 1.30000000000E+00 6 1.30000000000E+00 7 1.30000000000E+00 1 1 0 i j (l(j)) -4.50133532879E-01 Q_int 0.00000000000E+00 -1.68466623683E-13 -6.85239301578E-13 -1.56788168626E-12 -2.83464951953E-12 -4.50451571719E-12 -6.59719633139E-12 -9.13317742074E-12 -1.21337428595E-11 -1.56210031179E-11 -1.96179250478E-11 -2.41483627066E-11 -2.92370892572E-11 -3.49098299792E-11 -4.11932964309E-11 -4.81152218001E-11 -5.57043974862E-11 -6.39907109550E-11 -7.30051849093E-11 -8.27800178219E-11 -9.33486258770E-11 -1.04745686367E-10 -1.17007182600E-10 -1.30170450356E-10 -1.44274225970E-10 -1.59358696067E-10 -1.75465549032E-10 -1.92638028254E-10 -2.10920987226E-10 -2.30360946540E-10 -2.51006152862E-10 -2.72906639949E-10 -2.96114291769E-10 -3.20682907812E-10 -3.46668270649E-10 -3.74128215835E-10 -4.03122704218E-10 -4.33713896751E-10 -4.65966231883E-10 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