Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.80000000000 -4.92739035300 4P 4 1 6.00 0.00000000000 2.00000000000 -3.01746604600 4D 4 2 4.00 0.00000000000 2.20000000000 -0.41625008500 5S 5 0 2.00 0.00000000000 1.80000000000 -0.36116808200 5P 5 1 0.00 0.00000000000 2.00000000000 -0.10403787200 0 Version Number Mo Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 14.00000000000 Z valence -138.46289426200 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 889 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 6.00 4D 2 4.00 5S 0 2.00 5P 1 0.00 0.00000000000E+00 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4.77411518941E-06 5.02470792054E-06 5.28842452983E-06 5.56595162022E-06 5.85801097036E-06 6.16536271527E-06 6.48880581611E-06 6.82918242722E-06 7.18737666599E-06 7.56432077816E-06 7.96099429635E-06 8.37842871090E-06 8.81770890439E-06 9.27997659550E-06 9.76643311714E-06 1.02783423068E-05 1.08170344201E-05 1.13839086080E-05 1.19804373729E-05 1.26081699842E-05 1.32687367098E-05 1.39638523052E-05 1.46953218984E-05 1.54650445194E-05 1.62750173807E-05 1.71273430524E-05 1.80242336531E-05 1.89680159242E-05 1.99611386028E-05 2.10061783223E-05 2.21058451417E-05 2.32629919546E-05 2.44806188960E-05 2.57618832924E-05 2.71101075813E-05 2.85287863141E-05 3.00215967831E-05 3.15924087871E-05 3.32452917838E-05 3.49845299001E-05 3.68146283858E-05 3.87403285114E-05 4.07666179924E-05 4.28987453373E-05 4.51422311575E-05 4.75028848224E-05 4.99868174369E-05 5.26004597132E-05 5.53505757284E-05 5.82442826587E-05 6.12890682322E-05 6.44928106120E-05 6.78637961013E-05 7.14107452685E-05 7.51428297715E-05 7.90697007543E-05 8.32015104853E-05 8.75489392023E-05 9.21232242863E-05 9.69361854866E-05 1.02000259798E-04 1.07328527904E-04 1.12934754435E-04 1.18833416507E-04 1.25039744979E-04 1.31569761671E-04 1.38440323351E-04 1.45669159013E-04 1.53274921160E-04 1.61277230317E-04 1.69696725961E-04 1.78555118965E-04 1.87875247527E-04 1.97681134924E-04 2.07998051551E-04 2.18852576631E-04 2.30272672471E-04 2.42287745780E-04 2.54928731636E-04 2.68228167908E-04 2.82220276888E-04 2.96941055914E-04 3.12428364370E-04 3.28722024689E-04 3.45863916104E-04 3.63898091573E-04 3.82870876158E-04 4.02830994909E-04 4.23829689694E-04 4.45920852526E-04 4.69161157429E-04 4.93610207913E-04 5.19330680637E-04 5.46388490690E-04 5.74852952166E-04 6.04796951101E-04 6.36297133000E-04 6.69434090764E-04 7.04292567542E-04 7.40961667345E-04 7.79535082137E-04 8.20111313983E-04 8.62793936844E-04 9.07691838344E-04 9.54919493442E-04 1.00459726150E-03 1.05685166193E-03 1.11181570356E-03 1.16962920538E-03 1.23043914210E-03 1.29440000279E-03 1.36167417926E-03 1.43243234170E-03 1.50685388795E-03 1.58512734743E-03 1.66745086001E-03 1.75403265497E-03 1.84509154538E-03 1.94085746488E-03 2.04157201885E-03 2.14748906722E-03 2.25887532502E-03 2.37601100992E-03 2.49919050421E-03 2.62872304676E-03 2.76493348953E-03 2.90816302654E-03 3.05877003146E-03 3.21713087854E-03 3.38364082540E-03 3.55871492847E-03 3.74278901684E-03 3.93632068077E-03 4.13979033254E-03 4.35370231321E-03 4.57858600873E-03 4.81499709639E-03 5.06351875178E-03 5.32476298286E-03 5.59937198825E-03 5.88801957275E-03 6.19141264075E-03 6.51029274635E-03 6.84543768744E-03 7.19766320951E-03 7.56782474219E-03 7.95681922056E-03 8.36558698274E-03 8.79511373902E-03 9.24643262043E-03 9.72062630448E-03 1.02188292196E-02 1.07422298482E-02 1.12920730903E-02 1.18696627260E-02 1.24763639758E-02 1.31136061223E-02 1.37828852532E-02 1.44857670620E-02 1.52238897688E-02 1.59989671066E-02 1.68127914200E-02 1.76672368197E-02 1.85642624826E-02 1.95059159554E-02 2.04943366374E-02 2.15317592433E-02 2.26205174319E-02 2.37630474541E-02 2.49618918696E-02 2.62197033526E-02 2.75392485139E-02 2.89234117971E-02 3.03751993606E-02 3.18977430712E-02 3.34943043590E-02 3.51682782323E-02 3.69231971149E-02 3.87627347668E-02 4.06907099971E-02 4.27110904698E-02 4.48279961733E-02 4.70457029511E-02 4.93686456702E-02 5.18014213305E-02 5.43487917675E-02 5.70156861876E-02 5.98072032049E-02 6.27286126504E-02 6.57853567077E-02 6.89830507219E-02 7.23274832377E-02 7.58246154875E-02 7.94805800436E-02 8.33016786275E-02 8.72943790739E-02 9.14653110039E-02 9.58212606733E-02 1.00369164170E-01 1.05116099487E-01 1.10069276836E-01 1.15236027354E-01 1.20623789818E-01 1.26240095525E-01 1.32092550575E-01 1.38188816115E-01 1.44536585591E-01 1.51143559390E-01 1.58017416129E-01 1.65165780842E-01 1.72596189283E-01 1.80316048556E-01 1.88332593401E-01 1.96652838059E-01 2.05283523378E-01 2.14231058630E-01 2.23501458160E-01 2.33100271858E-01 2.43032509888E-01 2.53302560537E-01 2.63914101539E-01 2.74870003914E-01 2.86172228467E-01 2.97821714149E-01 3.09818258510E-01 3.22160389184E-01 3.34845227025E-01 3.47868339664E-01 3.61223586286E-01 3.74902952439E-01 3.88896375766E-01 4.03191561775E-01 4.17773790285E-01 4.32625712480E-01 4.47727138715E-01 4.63054817840E-01 4.78582208099E-01 4.94279240909E-01 5.10112077758E-01 5.26042862126E-01 5.42029466993E-01 5.58025240401E-01 5.73978750199E-01 5.89833531052E-01 6.05527835673E-01 6.20994393749E-01 6.36160181781E-01 6.50946207980E-01 6.65267316270E-01 6.79032014874E-01 6.92142334199E-01 7.04493721114E-01 7.15974975139E-01 7.26468234859E-01 7.35849021864E-01 7.43986350992E-01 7.50742916155E-01 7.55975361457E-01 7.59534648079E-01 7.61266527906E-01 7.61012135262E-01 7.58608708620E-01 7.53890454474E-01 7.46689565264E-01 7.36837404018E-01 7.24165867138E-01 7.08508937121E-01 6.89704435605E-01 6.67595986316E-01 6.42035195924E-01 6.12884058767E-01 5.80017588894E-01 5.43326680298E-01 5.02721191972E-01 4.58133250478E-01 4.09520758062E-01 3.56871087440E-01 3.00204939395E-01 2.39580329830E-01 1.75096666469E-01 1.06898864006E-01 3.51814374740E-02 -3.98074988352E-02 -1.17762412155E-01 -1.98316810374E-01 -2.81040093744E-01 -3.65434929165E-01 -4.50935294380E-01 -5.36905358155E-01 -6.22639381989E-01 -7.07362850043E-01 -7.90235055957E-01 -8.70353398640E-01 -9.46759663415E-01 -1.01844859078E+00 -1.08437906048E+00 -1.14348824640E+00 -1.19470912318E+00 -1.23699173200E+00 -1.26932863514E+00 -1.29078500827E+00 -1.30053382969E+00 -1.29789662678E+00 -1.28239022125E+00 -1.25377987499E+00 -1.21213916171E+00 -1.15791676950E+00 -1.09201025518E+00 -1.01584650874E+00 -9.31468316316E-01 -8.42353005075E-01 -7.46887651503E-01 -6.47153108625E-01 -5.45303132769E-01 -4.43814262120E-01 -3.45471503405E-01 -2.53326806520E-01 -1.70639314831E-01 -1.00772448824E-01 -4.70578541870E-02 -1.25793701842E-02 -2.98545097697E-05 3.04412911736E-05 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 1.17254382889E+00 1 2 4.30714280795E-01 2 2 1.57598332191E+00 3 3 1.22007457160E+01 3 4 1.49068962643E+01 4 4 1.93175731501E+01 5 5 4.42482073410E+01 5 6 -2.26575323069E+01 6 6 1.18610470892E+01 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.00000000000E+00 2 1.00000000000E+00 3 1.00000000000E+00 4 1.00000000000E+00 5 1.00000000000E+00 1 1 0 i j (l(j)) -2.49603568469E-01 Q_int 0.00000000000E+00 -5.67930470402E-12 -2.31071974105E-11 -5.28862408474E-11 -9.56431493621E-11 -1.52029679356E-10 -2.22723551409E-10 -3.08429405195E-10 -4.09879788353E-10 -5.27836180483E-10 -6.63090053508E-10 -8.16463969668E-10 -9.88812718467E-10 -1.18102449393E-09 -1.39402211358E-09 -1.62876428059E-09 -1.88624689065E-09 -2.16750438501E-09 -2.47361115148E-09 -2.80568297491E-09 -3.16487853890E-09 -3.55240098065E-09 -3.96949950063E-09 -4.41747102913E-09 -4.89766195153E-09 -5.41146989453E-09 -5.96034557523E-09 -6.54579471547E-09 -7.16938002356E-09 -7.83272324580E-09 -8.53750729021E-09 -9.28547842503E-09 -1.00784485545E-08 -1.09182975748E-08 -1.18069758124E-08 -1.27465065489E-08 -1.37389886334E-08 -1.47865991881E-08 -1.58915964071E-08 -1.70563224553E-08 -1.82832064675E-08 -1.95747676533E-08 -2.09336185113E-08 -2.23624681550E-08 -2.38641257561E-08 -2.54415041081E-08 -2.70976233143E-08 -2.88356146061E-08 -3.06587242936E-08 -3.25703178553E-08 -3.45738841707E-08 -3.66730399009E-08 -3.88715340223E-08 -4.11732525192E-08 -4.35822232397E-08 -4.61026209222E-08 -4.87387723966E-08 -5.14951619682E-08 -5.43764369884E-08 -5.73874136209E-08 -6.05330828088E-08 -6.38186164496E-08 -6.72493737866E-08 -7.08309080223E-08 -7.45689731628E-08 -7.84695311011E-08 -8.25387589471E-08 -8.67830566129E-08 -9.12090546634E-08 -9.58236224389E-08 -1.00633876462E-07 -1.05647189138E-07 -1.10871197755E-07 -1.16313813799E-07 -1.21983232600E-07 -1.27887943299E-07 -1.34036739178E-07 -1.40438728337E-07 -1.47103344749E-07 -1.54040359702E-07 -1.61259893629E-07 -1.68772428359E-07 -1.76588819790E-07 -1.84720311003E-07 -1.93178545831E-07 -2.01975582903E-07 -2.11123910170E-07 -2.20636459944E-07 -2.30526624449E-07 -2.40808271924E-07 -2.51495763274E-07 -2.62603969311E-07 -2.74148288579E-07 -2.86144665813E-07 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-2.29942601507E-06 -2.38606542060E-06 -2.47582929907E-06 -2.56882772509E-06 -2.66517460859E-06 -2.76498782777E-06 -2.86838936663E-06 -2.97550545719E-06 -3.08646672673E-06 -3.20140835005E-06 -3.32047020696E-06 -3.44379704534E-06 -3.57153864968E-06 -3.70385001555E-06 -3.84089153009E-06 -3.98282915866E-06 -4.12983463801E-06 -4.28208567614E-06 -4.43976615899E-06 -4.60306636432E-06 -4.77218318297E-06 -4.94732034776E-06 -5.12868867033E-06 -5.31650628608E-06 -5.51099890763E-06 -5.71240008709E-06 -5.92095148721E-06 -6.13690316212E-06 -6.36051384756E-06 -6.59205126132E-06 -6.83179241386E-06 -7.08002392983E-06 -7.33704238060E-06 -7.60315462829E-06 -7.87867818168E-06 -8.16394156441E-06 -8.45928469589E-06 -8.76505928538E-06 -9.08162923964E-06 -9.40937108468E-06 -9.74867440207E-06 -1.00999422803E-05 -1.04635917816E-05 -1.08400544255E-05 -1.12297766876E-05 -1.16332205177E-05 -1.20508638739E-05 -1.24832012758E-05 -1.29307443776E-05 -1.33940225596E-05 -1.38735835409E-05 -1.43699940133E-05 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