Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 13 5 2013 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 5S 5 0 2.00 0.00000000000 1.70000000000 -2.90228357000 5P 5 1 6.00 0.00000000000 1.90000000000 -1.68738129900 5D 5 2 1.00 0.00000000000 2.00000000000 -0.26002334700 6S 6 0 1.50 0.00000000000 1.70000000000 -0.29352904900 6P 6 1 0.50 0.00000000000 1.90000000000 -0.11873872200 4F 4 3 0.00 0.00000000000 2.00000000000 -0.36069691600 0 Version Number La Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 11.00000000000 Z valence -102.12723619600 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 3 Max angular momentum component 995 Number of points in mesh 6 8 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5S 0 2.00 5P 1 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4.41261933759E-05 4.71409288129E-05 5.03584651087E-05 5.37921032114E-05 5.74559785029E-05 6.13651096370E-05 6.55354491312E-05 6.99839359181E-05 7.47285512423E-05 7.97883752643E-05 8.51836488172E-05 9.09358345088E-05 9.70676828667E-05 1.03603299087E-04 1.10568213865E-04 1.17989453968E-04 1.25895618627E-04 1.34316954067E-04 1.43285433111E-04 1.52834834107E-04 1.63000823170E-04 1.73821035382E-04 1.85335159328E-04 1.97585017929E-04 2.10614654534E-04 2.24470410658E-04 2.39201009664E-04 2.54857631235E-04 2.71493986841E-04 2.89166388088E-04 3.07933807813E-04 3.27857937764E-04 3.49003232753E-04 3.71436943313E-04 3.95229140766E-04 4.20452716562E-04 4.47183372727E-04 4.75499581933E-04 5.05482529968E-04 5.37216018234E-04 5.70786346424E-04 6.06282138582E-04 6.43794144483E-04 6.83414968876E-04 7.25238765679E-04 7.69360842359E-04 8.15877215557E-04 8.64884059097E-04 9.16477081775E-04 9.70750774969E-04 1.02779756869E-03 1.08770682700E-03 1.15056372477E-03 1.21644793449E-03 1.28543214112E-03 1.35758036099E-03 1.43294600734E-03 1.51156974070E-03 1.59347700293E-03 1.67867527887E-03 1.76715098046E-03 1.85886600161E-03 1.95375380350E-03 2.05171510520E-03 2.15261302388E-03 2.25626770470E-03 2.36245032340E-03 2.47087646383E-03 2.58119874266E-03 2.69299869411E-03 2.80577776565E-03 2.91894743186E-03 3.03181827096E-03 3.14358797579E-03 3.25332820492E-03 3.35997012815E-03 3.46228868117E-03 3.55888527307E-03 3.64816902183E-03 3.72833623135E-03 3.79734816520E-03 3.85290685570E-03 3.89242897973E-03 3.91301754628E-03 3.91143143831E-03 3.88405254942E-03 3.82685058998E-03 3.73534527005E-03 3.60456604477E-03 3.42900908265E-03 3.20259167319E-03 2.91860392274E-03 2.56965776581E-03 2.14763350936E-03 1.64362376336E-03 1.04787525200E-03 3.49728432294E-04 -4.62444503855E-04 -1.40130301901E-03 -2.48060234572E-03 -3.71525785635E-03 -5.12140869616E-03 -6.71648003870E-03 -8.51924249215E-03 -1.05498677748E-02 -1.28299787153E-02 -1.53826921890E-02 -1.82326526273E-02 -2.14060540957E-02 -2.49306479415E-02 -2.88357333952E-02 -3.31521274241E-02 -3.79121103254E-02 -4.31493428556E-02 -4.88987501403E-02 -5.51963677310E-02 -6.20791439056E-02 -6.95846928775E-02 -7.77509921524E-02 -8.66160180442E-02 -9.62173118851E-02 -1.06591470551E-01 -1.17773553575E-01 -1.29796400511E-01 -1.42689851255E-01 -1.56479863792E-01 -1.71187523558E-01 -1.86827940959E-01 -2.03409034146E-01 -2.20930197462E-01 -2.39380857770E-01 -2.58738925051E-01 -2.78969147883E-01 -3.00021388788E-01 -3.21828842106E-01 -3.44306222151E-01 -3.67347959942E-01 -3.90826453702E-01 -4.14590431488E-01 -4.38463492930E-01 -4.62242912486E-01 -4.85698796806E-01 -5.08573704904E-01 -5.30582850503E-01 -5.51415020632E-01 -5.70734352484E-01 -5.88183120423E-01 -6.03385685203E-01 -6.15953756352E-01 -6.25493103642E-01 -6.31611831813E-01 -6.33930293272E-01 -6.32092656186E-01 -6.25780069533E-01 -6.14725258698E-01 -5.98728255184E-01 -5.77672792029E-01 -5.51542697487E-01 -5.20437374334E-01 -4.84585180975E-01 -4.44353221103E-01 -4.00251729989E-01 -3.52930920560E-01 -3.03167868245E-01 -2.51840797320E-01 -1.99888064802E-01 -1.48249283935E-01 -9.77865222357E-02 -4.91844641850E-02 -2.83004532211E-03 4.13254812628E-02 8.39155435527E-02 1.26306966138E-01 1.70730698711E-01 2.20368859985E-01 2.79362859383E-01 3.52696660034E-01 4.45898416403E-01 5.64494696636E-01 7.13147786037E-01 8.94413965788E-01 1.10708855683E+00 1.34416653992E+00 1.59056817515E+00 1.82099097766E+00 1.99860289791E+00 2.07585970900E+00 1.99962387503E+00 1.72409386717E+00 1.23745562522E+00 6.07967915443E-01 9.13078144128E-02 -7.92930715767E-03 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 12 Number of nonzero Dij 1 1 -7.34703936695E-01 1 2 -1.14846099612E+00 2 2 -3.62672172016E+00 3 3 -1.71828129458E+00 3 4 -1.33704076009E+00 4 4 -1.49779839096E+00 5 5 -9.40606077715E-01 5 6 -1.71638354538E+00 6 6 -1.89842116387E+00 7 7 7.76660857052E+01 7 8 6.80163336349E+01 8 8 5.81537496432E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.70000000000E+00 2 1.70000000000E+00 3 1.70000000000E+00 4 1.70000000000E+00 5 1.70000000000E+00 6 1.70000000000E+00 7 1.70000000000E+00 1 1 0 i j (l(j)) -5.30419846623E-01 Q_int 0.00000000000E+00 -2.93935085467E-12 -1.19592386741E-11 -2.73715226316E-11 -4.95005616853E-11 -7.86836754261E-11 -1.15271621327E-10 -1.59629088968E-10 -2.12135211824E-10 -2.73184097245E-10 -3.43185375249E-10 -4.22564766795E-10 -5.11764672214E-10 -6.11244780503E-10 -7.21482700216E-10 -8.42974612698E-10 -9.76235948445E-10 -1.12180208741E-09 -1.28022908405E-09 -1.45209441808E-09 -1.63799777166E-09 -1.83856183412E-09 -2.05443313504E-09 -2.28628290682E-09 -2.53480797756E-09 -2.80073169556E-09 -3.08480488628E-09 -3.38780684319E-09 -3.71054635333E-09 -4.05386275918E-09 -4.41862705773E-09 -4.80574303836E-09 -5.21614846068E-09 -5.65081627382E-09 -6.11075587853E-09 -6.59701443370E-09 -7.11067820874E-09 -7.65287398342E-09 -8.22477049692E-09 -8.82757994771E-09 -9.46255954604E-09 -1.01310131209E-08 -1.08342927831E-08 -1.15738006475E-08 -1.23509906141E-08 -1.31673702131E-08 -1.40245025133E-08 -1.49240080985E-08 -1.58675671119E-08 -1.68569213729E-08 -1.78938765679E-08 -1.89803045171E-08 -2.01181455211E-08 -2.13094107897E-08 -2.25561849549E-08 -2.38606286728E-08 -2.52249813148E-08 -2.66515637548E-08 -2.81427812517E-08 -2.97011264344E-08 -3.13291823894E-08 -3.30296258574E-08 -3.48052305405E-08 -3.66588705257E-08 -3.85935238266E-08 -4.06122760500E-08 -4.27183241890E-08 -4.49149805494E-08 -4.72056768123E-08 -4.95939682384E-08 -5.20835380189E-08 -5.46782017778E-08 -5.73819122312E-08 -6.01987640086E-08 -6.31329986420E-08 -6.61890097292E-08 -6.93713482762E-08 -7.26847282255E-08 -7.61340321774E-08 -7.97243173098E-08 -8.34608215036E-08 -8.73489696820E-08 -9.13943803696E-08 -9.56028724793E-08 -9.99804723362E-08 -1.04533420944E-07 -1.09268181506E-07 -1.14191447206E-07 -1.19310149257E-07 -1.24631465238E-07 -1.30162827710E-07 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-1.06471892286E-06 -1.10503131585E-06 -1.14680114671E-06 -1.19007982060E-06 -1.23492053480E-06 -1.28137834086E-06 -1.32951020885E-06 -1.37937509390E-06 -1.43103400494E-06 -1.48455007593E-06 -1.53998863945E-06 -1.59741730292E-06 -1.65690602738E-06 -1.71852720903E-06 -1.78235576362E-06 -1.84846921368E-06 -1.91694777881E-06 -1.98787446911E-06 -2.06133518180E-06 -2.13741880118E-06 -2.21621730207E-06 -2.29782585681E-06 -2.38234294596E-06 -2.46987047279E-06 -2.56051388179E-06 -2.65438228123E-06 -2.75158856998E-06 -2.85224956864E-06 -2.95648615533E-06 -3.06442340601E-06 -3.17619073983E-06 -3.29192206929E-06 -3.41175595580E-06 -3.53583577043E-06 -3.66430986035E-06 -3.79733172091E-06 -3.93506017375E-06 -4.07765955099E-06 -4.22529988583E-06 -4.37815710974E-06 -4.53641325636E-06 -4.70025667258E-06 -4.86988223681E-06 -5.04549158484E-06 -5.22729334344E-06 -5.41550337207E-06 -5.61034501296E-06 -5.81204934974E-06 -6.02085547506E-06 -6.23701076747E-06 -6.46077117776E-06 -6.69240152531E-06 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-4.22248389626E-05 -4.37033623079E-05 -4.52332555575E-05 -4.68162964940E-05 -4.84543243016E-05 -5.01492416841E-05 -5.19030170571E-05 -5.37176868140E-05 -5.55953576717E-05 -5.75382090959E-05 -5.95484958111E-05 -6.16285503963E-05 -6.37807859703E-05 -6.60076989700E-05 -6.83118720239E-05 -7.06959769250E-05 -7.31627777057E-05 -7.57151338194E-05 -7.83560034307E-05 -8.10884468201E-05 -8.39156299051E-05 -8.68408278831E-05 -8.98674289993E-05 -9.29989384453E-05 -9.62389823912E-05 -9.95913121565E-05 -1.03059808526E-04 -1.06648486211E-04 -1.10361498469E-04 -1.14203141881E-04 -1.18177861288E-04 -1.22290254904E-04 -1.26545079603E-04 -1.30947256391E-04 -1.35501876055E-04 -1.40214205023E-04 -1.45089691413E-04 -1.50133971297E-04 -1.55352875176E-04 -1.60752434681E-04 -1.66338889503E-04 -1.72118694565E-04 -1.78098527434E-04 -1.84285295994E-04 -1.90686146381E-04 -1.97308471189E-04 -2.04159917962E-04 -2.11248397977E-04 -2.18582095323E-04 -2.26169476304E-04 -2.34019299153E-04 -2.42140624089E-04 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