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 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 -4.93159169500 4P 4 1 6.00 0.00000000000 2.00000000000 -3.02026415000 4D 4 2 4.00 0.00000000000 2.20000000000 -0.41545613300 5S 5 0 2.00 0.00000000000 1.80000000000 -0.35855576600 5P 5 1 0.00 0.00000000000 2.00000000000 -0.10539232600 0 Version Number Mo Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 14.00000000000 Z valence -138.52203918700 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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4.78165842860E-06 5.03264695349E-06 5.29678024160E-06 5.57474561502E-06 5.86726618852E-06 6.17510344112E-06 6.49905747464E-06 6.83997134825E-06 7.19873173005E-06 7.57627080407E-06 7.97357108601E-06 8.39166452565E-06 8.83163858199E-06 9.29463624706E-06 9.78186106229E-06 1.02945787120E-05 1.08341214285E-05 1.14018907918E-05 1.19993616760E-05 1.26280854541E-05 1.32896953436E-05 1.39859085165E-05 1.47185333205E-05 1.54894710260E-05 1.63007230791E-05 1.71543946106E-05 1.80527009386E-05 1.89979737011E-05 1.99926644368E-05 2.10393538668E-05 2.21407571314E-05 2.32997305956E-05 2.45192799383E-05 2.58025672444E-05 2.71529197414E-05 2.85738379208E-05 3.00690054001E-05 3.16422965980E-05 3.32977891124E-05 3.50397722514E-05 3.68727595061E-05 3.88014990241E-05 4.08309872322E-05 4.29664790364E-05 4.52135062358E-05 4.75778848049E-05 5.00657381757E-05 5.26835045410E-05 5.54379604525E-05 5.83362335745E-05 6.13858238881E-05 6.45946208597E-05 6.79709253856E-05 7.15234705638E-05 7.52614432623E-05 7.91945090410E-05 8.33328369245E-05 8.76871234109E-05 9.22686237165E-05 9.70891767155E-05 1.02161237784E-04 1.07497909750E-04 1.13112976891E-04 1.19020941133E-04 1.25237056002E-04 1.31777368977E-04 1.38658763066E-04 1.45898995618E-04 1.53516747641E-04 1.61531671039E-04 1.69964437546E-04 1.78836792497E-04 1.88171609261E-04 1.97992949413E-04 2.08326121857E-04 2.19197750112E-04 2.30635837065E-04 2.42669837513E-04 2.55330735002E-04 2.68651117629E-04 2.82665261847E-04 2.97409221027E-04 3.12920913692E-04 3.29240225910E-04 3.46409100718E-04 3.64471660273E-04 3.83474303569E-04 4.03465829726E-04 4.24497562515E-04 4.46623476950E-04 4.69900336169E-04 4.94387835970E-04 5.20148751575E-04 5.47249100979E-04 5.75758305326E-04 6.05749364834E-04 6.37299044660E-04 6.70488062272E-04 7.05401293776E-04 7.42127980687E-04 7.80761961080E-04 8.21401890336E-04 8.64151502368E-04 9.09119853234E-04 9.56421597837E-04 1.00617727948E-03 1.05851361389E-03 1.11356381717E-03 1.17146792233E-03 1.23237313196E-03 1.29643417517E-03 1.36381369034E-03 1.43468261645E-03 1.50922062069E-03 1.58761652666E-03 1.67006878037E-03 1.75678592519E-03 1.84798711395E-03 1.94390263093E-03 2.04477445370E-03 2.15085682535E-03 2.26241687252E-03 2.37973523860E-03 2.50310675286E-03 2.63284112869E-03 2.76926370387E-03 2.91271619883E-03 3.06355752386E-03 3.22216462554E-03 3.38893335181E-03 3.56427939782E-03 3.74863923311E-03 3.94247114529E-03 4.14625626710E-03 4.36049968371E-03 4.58573158600E-03 4.82250846955E-03 5.07141438082E-03 5.33306223402E-03 5.60809518170E-03 5.89718801929E-03 6.20104869814E-03 6.52041985448E-03 6.85608043303E-03 7.20884736837E-03 7.57957733417E-03 7.96916857031E-03 8.37856277936E-03 8.80874708798E-03 9.26075611520E-03 9.73567409179E-03 1.02346370648E-02 1.07588352044E-02 1.13095151725E-02 1.18879825948E-02 1.24956045964E-02 1.31338124707E-02 1.38041043738E-02 1.45080481699E-02 1.52472843354E-02 1.60235289434E-02 1.68385767787E-02 1.76943044929E-02 1.85926738783E-02 1.95357352382E-02 2.05256307780E-02 2.15645981810E-02 2.26549741283E-02 2.37991980387E-02 2.49998157309E-02 2.62594832515E-02 2.75809707035E-02 2.89671661130E-02 3.04210793698E-02 3.19458461443E-02 3.35447318035E-02 3.52211354092E-02 3.69785935179E-02 3.88207841561E-02 4.07515304918E-02 4.27748046327E-02 4.48947311237E-02 4.71155904340E-02 4.94418221469E-02 5.18780280381E-02 5.44289747871E-02 5.70995964862E-02 5.98949966687E-02 6.28204501182E-02 6.58814039529E-02 6.90834784598E-02 7.24324670491E-02 7.59343358224E-02 7.95952220445E-02 8.34214321026E-02 8.74194382646E-02 9.15958744626E-02 9.59575309906E-02 1.00511347717E-01 1.05264406125E-01 1.10223919477E-01 1.15397221601E-01 1.20791753445E-01 1.26415047898E-01 1.32274712047E-01 1.38378407305E-01 1.44733826586E-01 1.51348668829E-01 1.58230610264E-01 1.65387272373E-01 1.72826186206E-01 1.80554752793E-01 1.88580199332E-01 1.96909530929E-01 2.05549477545E-01 2.14506435646E-01 2.23786404689E-01 2.33394917450E-01 2.43336964515E-01 2.53616912011E-01 2.64238412646E-01 2.75204309415E-01 2.86516531818E-01 2.98175984082E-01 3.10182425307E-01 3.22534340739E-01 3.35228804727E-01 3.48261333954E-01 3.61625732055E-01 3.75313924143E-01 3.89315782361E-01 4.03618941341E-01 4.18208604593E-01 4.33067341193E-01 4.48174873547E-01 4.63507856524E-01 4.79039648208E-01 4.94740073668E-01 5.10575181718E-01 5.26506996995E-01 5.42493267399E-01 5.58487209856E-01 5.74437255327E-01 5.90286796081E-01 6.05973937279E-01 6.21431256542E-01 6.36585574314E-01 6.51357739628E-01 6.65662434934E-01 6.79408005808E-01 6.92496320176E-01 7.04822663877E-01 7.16275678591E-01 7.26737350119E-01 7.36083054345E-01 7.44181669774E-01 7.50895766006E-01 7.56081877469E-01 7.59590873515E-01 7.61268435130E-01 7.60955650349E-01 7.58489739559E-01 7.53704923339E-01 7.46433444528E-01 7.36506757045E-01 7.23756893065E-01 7.08018020189E-01 6.89128198733E-01 6.66931349182E-01 6.41279437034E-01 6.12034881423E-01 5.79073190816E-01 5.42285825994E-01 5.01583287809E-01 4.56898421183E-01 4.08189923987E-01 3.55446041678E-01 2.98688423029E-01 2.37976104633E-01 1.73409582822E-01 1.05134922919E-01 3.33478445778E-02 -4.17022892230E-02 -1.19708664736E-01 -2.00303490673E-01 -2.83054866033E-01 -3.67464172716E-01 -4.52964140183E-01 -5.38917748321E-01 -6.24618153960E-01 -7.09289847754E-01 -7.92091270175E-01 -8.72119138940E-01 -9.48414764428E-01 -1.01997265600E+00 -1.08575174783E+00 -1.14468960081E+00 -1.19571996365E+00 -1.23779410279E+00 -1.26990633421E+00 -1.29112421066E+00 -1.30062382878E+00 -1.29773072343E+00 -1.28196679884E+00 -1.25310370829E+00 -1.21122301823E+00 -1.15678337438E+00 -1.09069470321E+00 -1.01439922033E+00 -9.29958645844E-01 -8.40894631676E-01 -7.45515649994E-01 -6.45906695527E-01 -5.44215414516E-01 -4.42909027244E-01 -3.44760638120E-01 -2.52808553085E-01 -1.70297872665E-01 -1.00579039765E-01 -4.69736432281E-02 -1.25597874281E-02 -3.39469491674E-05 3.25688909785E-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 1.17542491045E+00 1 2 4.40663162852E-01 2 2 1.60635328987E+00 3 3 1.22307015115E+01 3 4 1.49289195449E+01 4 4 1.93263642270E+01 5 5 4.43410480804E+01 5 6 -2.26219897817E+01 6 6 1.18003502542E+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)) -2.51423828642E-01 Q_int 0.00000000000E+00 -5.64924612523E-12 -2.29848990747E-11 -5.26063324220E-11 -9.51369435342E-11 -1.51225039294E-10 -2.21544753340E-10 -3.06796995938E-10 -4.07710437605E-10 -5.25042527697E-10 -6.59580549151E-10 -8.12142710673E-10 -9.83579277663E-10 -1.17477374325E-09 -1.38664404079E-09 -1.62014379940E-09 -1.87626364382E-09 -2.15603254038E-09 -2.46051919052E-09 -2.79083347362E-09 -3.14812794079E-09 -3.53359936144E-09 -3.94849032446E-09 -4.39409089594E-09 -4.87174033531E-09 -5.38282887211E-09 -5.92879954532E-09 -6.51115010751E-09 -7.13143499612E-09 -7.79126737411E-09 -8.49232124247E-09 -9.23633362704E-09 -1.00251068423E-08 -1.08605108347E-08 -1.17444856085E-08 -1.26790437366E-08 -1.36662729598E-08 -1.47083388774E-08 -1.58074877318E-08 -1.69660492915E-08 -1.81864398347E-08 -1.94711652379E-08 -2.08228241726E-08 -2.22441114138E-08 -2.37378212654E-08 -2.53068511043E-08 -2.69542050497E-08 -2.86829977603E-08 -3.04964583646E-08 -3.23979345290E-08 -3.43908966674E-08 -3.64789422993E-08 -3.86658005590E-08 -4.09553368636E-08 -4.33515577434E-08 -4.58586158412E-08 -4.84808150866E-08 -5.12226160510E-08 -5.40886414891E-08 -5.70836820742E-08 -6.02127023340E-08 -6.34808467933E-08 -6.68934463306E-08 -7.04560247573E-08 -7.41743056256E-08 -7.80542192742E-08 -8.21019101197E-08 -8.63237442020E-08 -9.07263169925E-08 -9.53164614746E-08 -1.00101256506E-07 -1.05088035471E-07 -1.10284395238E-07 -1.15698205421E-07 -1.21337617972E-07 -1.27211077104E-07 -1.33327329559E-07 -1.39695435230E-07 -1.46324778163E-07 -1.53225077925E-07 -1.60406401388E-07 -1.67879174904E-07 -1.75654196915E-07 -1.83742650995E-07 -1.92156119353E-07 -2.00906596793E-07 -2.10006505173E-07 -2.19468708359E-07 -2.29306527695E-07 -2.39533758020E-07 -2.50164684232E-07 -2.61214098436E-07 -2.72697317679E-07 -2.84630202307E-07 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-2.28725598097E-06 -2.37343683632E-06 -2.46272562802E-06 -2.55523184809E-06 -2.65106880360E-06 -2.75035374887E-06 -2.85320802228E-06 -2.95975718778E-06 -3.07013118131E-06 -3.18446446222E-06 -3.30289617003E-06 -3.42557028653E-06 -3.55263580348E-06 -3.68424689613E-06 -3.82056310277E-06 -3.96174951038E-06 -4.10797694681E-06 -4.25942217954E-06 -4.41626812128E-06 -4.57870404277E-06 -4.74692579280E-06 -4.92113602596E-06 -5.10154443815E-06 -5.28836801032E-06 -5.48183126052E-06 -5.68216650478E-06 -5.88961412689E-06 -6.10442285758E-06 -6.32685006327E-06 -6.55716204485E-06 -6.79563434675E-06 -7.04255207670E-06 -7.29821023650E-06 -7.56291406423E-06 -7.83697938832E-06 -8.12073299373E-06 -8.41451300093E-06 -8.71866925781E-06 -9.03356374522E-06 -9.35957099648E-06 -9.69707853139E-06 -1.00464873052E-05 -1.04082121730E-05 -1.07826823703E-05 -1.11703420104E-05 -1.15716505979E-05 -1.19870835616E-05 -1.24171328041E-05 -1.28623072717E-05 -1.33231335432E-05 -1.38001564391E-05 -1.42939396523E-05 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