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 2.30000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5S 5 0 2.00 0.00000000000 2.00000000000 -1.96879817100 5P 5 1 6.00 0.00000000000 2.00000000000 -0.99559436800 5D 5 2 0.00 0.00000000000 2.20000000000 -0.02762869800 6S 6 0 1.00 0.00000000000 2.00000000000 -0.15314955000 6P 6 1 0.00 0.00000000000 2.00000000000 -0.05342297200 0 Version Number Cs Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 9.00000000000 Z valence -62.82619957500 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 905 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5S 0 2.00 5P 1 6.00 5D 2 0.00 6S 0 1.00 6P 1 0.00 0.00000000000E+00 7.70378346908E-07 1.55392523651E-06 2.35086576665E-06 3.16142888294E-06 3.98584744447E-06 4.82435829074E-06 5.67720230969E-06 6.54462450690E-06 7.42687407599E-06 8.32420447018E-06 9.23687347513E-06 1.01651432830E-05 1.11092805677E-05 1.20695565617E-05 1.30462471336E-05 1.40396328677E-05 1.50499991446E-05 1.60776362229E-05 1.71228393228E-05 1.81859087111E-05 1.92671497869E-05 2.03668731700E-05 2.14853947894E-05 2.26230359749E-05 2.37801235488E-05 2.49569899199E-05 2.61539731792E-05 2.73714171968E-05 2.86096717207E-05 2.98690924777E-05 3.11500412748E-05 3.24528861039E-05 3.37780012470E-05 3.51257673842E-05 3.64965717026E-05 3.78908080076E-05 3.93088768365E-05 4.07511855729E-05 4.22181485643E-05 4.37101872407E-05 4.52277302359E-05 4.67712135108E-05 4.83410804781E-05 4.99377821303E-05 5.15617771689E-05 5.32135321362E-05 5.48935215495E-05 5.66022280371E-05 5.83401424775E-05 6.01077641398E-05 6.19056008274E-05 6.37341690242E-05 6.55939940423E-05 6.74856101735E-05 6.94095608425E-05 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-1.14545274512E-12 -9.78886848526E-13 -8.00626291156E-13 -6.03911934300E-13 -3.88168419030E-13 -1.55650243522E-13 9.89641178542E-14 3.75387332237E-13 6.72637680792E-13 9.97236662950E-13 1.34682725115E-12 1.72496941215E-12 2.13165456048E-12 2.57058911929E-12 3.04311601828E-12 3.55248623705E-12 4.09725469254E-12 4.68539397444E-12 5.31348051292E-12 5.98722820672E-12 6.71358081686E-12 7.48537602763E-12 8.31517524345E-12 9.20068373916E-12 1.01530606232E-11 1.11596645393E-11 1.22431717362E-11 1.34019266079E-11 1.46260291410E-11 1.59480859604E-11 1.73452275782E-11 1.88372280314E-11 2.04287106428E-11 2.21246373231E-11 2.39233333400E-11 2.58475244771E-11 2.78878266998E-11 3.00551178022E-11 3.23669313398E-11 3.48219353843E-11 3.74236009739E-11 4.02013911167E-11 4.31403541612E-11 4.62644879430E-11 4.95802838850E-11 5.31024164144E-11 5.68357219927E-11 6.08016880820E-11 6.49975133294E-11 6.94697815648E-11 7.41763833902E-11 7.91990921268E-11 8.45080420015E-11 9.01241979741E-11 9.61007301326E-11 1.02403905603E-10 1.09097729155E-10 1.16177402270E-10 1.23684536553E-10 1.31619954089E-10 1.40016464151E-10 1.48932294385E-10 1.58321067190E-10 1.68306345454E-10 1.78827469318E-10 1.89990772251E-10 2.01760567778E-10 2.14248571774E-10 2.27432299121E-10 2.41375839049E-10 2.56118813622E-10 2.71702453098E-10 2.88170799321E-10 3.05593474376E-10 3.23981377429E-10 3.43437581384E-10 3.63981261833E-10 3.85680048946E-10 4.08626772098E-10 4.32836969841E-10 4.58438534341E-10 4.85459458759E-10 5.14017933517E-10 5.44120159949E-10 5.75990494131E-10 6.09564751144E-10 6.45073197141E-10 6.82512511048E-10 7.22065212812E-10 7.63793602872E-10 8.07857103573E-10 8.54364375647E-10 9.03428960277E-10 9.55211518511E-10 1.00987861936E-09 1.06754433980E-09 1.12836185775E-09 1.19259252348E-09 1.26029840962E-09 1.33175135050E-09 1.40714167911E-09 1.48662328223E-09 1.57049341043E-09 1.65897510886E-09 1.75223387398E-09 1.85064794961E-09 1.95439012395E-09 2.06384661490E-09 2.17922207642E-09 2.30088250690E-09 2.42922031645E-09 2.56442602366E-09 2.70712152247E-09 2.85744272533E-09 3.01599560818E-09 3.18310319013E-09 3.35925955204E-09 3.54501123008E-09 3.74071963661E-09 3.94712438831E-09 4.16457823580E-09 4.39382977193E-09 4.63544283566E-09 4.89004705572E-09 5.15842960604E-09 5.44124701613E-09 5.73930791347E-09 6.05336327662E-09 6.38429895400E-09 6.73311144988E-09 7.10054697191E-09 7.48778441246E-09 7.89576949783E-09 8.32565163238E-09 8.77853748040E-09 9.25575205659E-09 9.75842956312E-09 1.02881495104E-08 1.08460805954E-08 1.14339174155E-08 1.20531549749E-08 1.27054506994E-08 1.33926532949E-08 1.41165014263E-08 1.48789963075E-08 1.56820930206E-08 1.65281435999E-08 1.74191456291E-08 1.83576862237E-08 1.93462632927E-08 2.03873508435E-08 2.14840002207E-08 2.26388951347E-08 2.38551925197E-08 2.51361136694E-08 2.64853369329E-08 2.79060227794E-08 2.94022588714E-08 3.09778427916E-08 3.26372231891E-08 3.43845203098E-08 3.62245910577E-08 3.81621207931E-08 4.02025424343E-08 4.23510088075E-08 4.46132754489E-08 4.69954449850E-08 4.95037964230E-08 5.21448790899E-08 5.49257635890E-08 5.78538025736E-08 6.09368896116E-08 6.41827187091E-08 6.76005689988E-08 7.11987535219E-08 7.49873515201E-08 7.89760614052E-08 8.31754300999E-08 8.75967223436E-08 9.22514254599E-08 9.71517494843E-08 1.02310922598E-07 1.07742246932E-07 1.13460225789E-07 1.19479737725E-07 1.25816751265E-07 1.32487940153E-07 1.39510879786E-07 1.46903915094E-07 1.54686648221E-07 1.62879453716E-07 1.71503882201E-07 1.80582582148E-07 1.90139533954E-07 2.00199530044E-07 2.10789234765E-07 2.21936470353E-07 2.33670268448E-07 2.46021649893E-07 2.59022779512E-07 2.72707998806E-07 2.87112939719E-07 3.02275437259E-07 3.18235512861E-07 3.35034413464E-07 3.52716461505E-07 3.71328223072E-07 3.90917809697E-07 4.11536907807E-07 4.33239588728E-07 4.56082028728E-07 4.80124709845E-07 5.05430232255E-07 5.32064142068E-07 5.60097421430E-07 5.89602039408E-07 6.20655860469E-07 6.53339167386E-07 6.87739067183E-07 7.23943145557E-07 7.62047885468E-07 8.02151547076E-07 8.44359169103E-07 8.88781361141E-07 9.35533507417E-07 9.84737533919E-07 1.03652241690E-06 1.09102242544E-06 1.14838061048E-06 1.20874550662E-06 1.27227536685E-06 1.33913540545E-06 1.40950005119E-06 1.48355214936E-06 1.56148548839E-06 1.64350271250E-06 1.72981716922E-06 1.82065423164E-06 1.91625007850E-06 2.01685348688E-06 2.12272753579E-06 2.23414595006E-06 2.35140048927E-06 2.47479511895E-06 2.60465200556E-06 2.74130760322E-06 2.88511931327E-06 3.03645971632E-06 3.19572267435E-06 3.36332343292E-06 3.53969708245E-06 3.72530140145E-06 3.92062079653E-06 4.12616190820E-06 4.34245868415E-06 4.57007443886E-06 4.80959935306E-06 5.06165705654E-06 5.32690181254E-06 5.60602375382E-06 5.89974519805E-06 6.20883288947E-06 6.53408657677E-06 6.87635313943E-06 7.23651946869E-06 7.61552166896E-06 8.01434457812E-06 8.43402087939E-06 8.87564447675E-06 9.34035537149E-06 9.82936644681E-06 1.03439412212E-05 1.08854178818E-05 1.14552002305E-05 1.20547674251E-05 1.26856734177E-05 1.33495558228E-05 1.40481366793E-05 1.47832256284E-05 1.55567312057E-05 1.63706598939E-05 1.72271174011E-05 1.81283289798E-05 1.90766285224E-05 2.00744739781E-05 2.11244522110E-05 2.22292837006E-05 2.33918317703E-05 2.46151093795E-05 2.59022835077E-05 2.72566914003E-05 2.86818400229E-05 3.01814207095E-05 3.17593185634E-05 3.34196167507E-05 3.51666178184E-05 3.70048424557E-05 3.89390518251E-05 4.09742507390E-05 4.31157077073E-05 4.53689676232E-05 4.77398569007E-05 5.02345128494E-05 5.28593924044E-05 5.56212813022E-05 5.85273276514E-05 6.15850458292E-05 6.48023463936E-05 6.81875439565E-05 7.17493980061E-05 7.54971106809E-05 7.94403746262E-05 8.35893782794E-05 8.79548483327E-05 9.25480591517E-05 9.73808874946E-05 1.02465806477E-04 1.07815962848E-04 1.13445165661E-04 1.19367954237E-04 1.25599621016E-04 1.32156253520E-04 1.39054775478E-04 1.46312989459E-04 1.53949625873E-04 1.61984385776E-04 1.70437995050E-04 1.79332257952E-04 1.88690105161E-04 1.98535669562E-04 2.08894325256E-04 2.19792767935E-04 2.31259082095E-04 2.43322808881E-04 2.56015015037E-04 2.69368389903E-04 2.83417308694E-04 2.98197933513E-04 3.13748304456E-04 3.30108424027E-04 3.47320371823E-04 3.65428418756E-04 3.84479103967E-04 4.04521397801E-04 4.25606797316E-04 4.47789462434E-04 4.71126357092E-04 4.95677395023E-04 5.21505574569E-04 5.48677170470E-04 5.77261857214E-04 6.07332931597E-04 6.38967455343E-04 6.72246475093E-04 7.07255224214E-04 7.44083320191E-04 7.82825003859E-04 8.23579379122E-04 8.66450638025E-04 9.11548355531E-04 9.58987726045E-04 1.00888987937E-03 1.06138216989E-03 1.11659848774E-03 1.17467961193E-03 1.23577352186E-03 1.30003581337E-03 1.36763003909E-03 1.43872813252E-03 1.51351083357E-03 1.59216811923E-03 1.67489968636E-03 1.76191542525E-03 1.85343594083E-03 1.94969309409E-03 2.05093055325E-03 2.15740440566E-03 2.26938375121E-03 2.38715137515E-03 2.51100443931E-03 2.64125513323E-03 2.77823153334E-03 2.92227826885E-03 3.07375743021E-03 3.23304938157E-03 3.40055370096E-03 3.57669006846E-03 3.76189933665E-03 3.95664445930E-03 4.16141169490E-03 4.37671161926E-03 4.60308041408E-03 4.84108102121E-03 5.09130450860E-03 5.35437137507E-03 5.63093297753E-03 5.92167303425E-03 6.22730912685E-03 6.54859436134E-03 6.88631898942E-03 7.24131223741E-03 7.61444407123E-03 8.00662714750E-03 8.41881879650E-03 8.85202308536E-03 9.30729297729E-03 9.78573262275E-03 1.02884996231E-02 1.08168075372E-02 1.13719283863E-02 1.19551952619E-02 1.25680050951E-02 1.32118214612E-02 1.38881775584E-02 1.45986791651E-02 1.53450079684E-02 1.61289245888E-02 1.69522722311E-02 1.78169799134E-02 1.87250663275E-02 1.96786433047E-02 2.06799198932E-02 2.17312060912E-02 2.28349170847E-02 2.39935772525E-02 2.52098246081E-02 2.64864149871E-02 2.78262267283E-02 2.92322650638E-02 3.07076669033E-02 3.22557055051E-02 3.38797953064E-02 3.55834967466E-02 3.73705213219E-02 3.92447363280E-02 4.12101699859E-02 4.32710163595E-02 4.54316402762E-02 4.76965823048E-02 5.00705634605E-02 5.25584901207E-02 5.51654584096E-02 5.78967589238E-02 6.07578806160E-02 6.37545151695E-02 6.68925603060E-02 7.01781234701E-02 7.36175245105E-02 7.72172982623E-02 8.09841964277E-02 8.49251888953E-02 8.90474643309E-02 9.33584298868E-02 9.78657103747E-02 1.02577145741E-01 1.07500788354E-01 1.12644898146E-01 1.18017937033E-01 1.23628561429E-01 1.29485613260E-01 1.35598109101E-01 1.41975227151E-01 1.48626292181E-01 1.55560757903E-01 1.62788186626E-01 1.70318226286E-01 1.78160583946E-01 1.86324996223E-01 1.94821195763E-01 2.03658873932E-01 2.12847639027E-01 2.22396969925E-01 2.32316164854E-01 2.42614284540E-01 2.53300090126E-01 2.64381974404E-01 2.75867887131E-01 2.87765253128E-01 3.00080883104E-01 3.12820877009E-01 3.25990518860E-01 3.39594163541E-01 3.53635114077E-01 3.68115490120E-01 3.83036086293E-01 3.98396220663E-01 4.14193572981E-01 4.30424011679E-01 4.47081410824E-01 4.64157455205E-01 4.81641434783E-01 4.99520027979E-01 5.17777073506E-01 5.36393332247E-01 5.55346237600E-01 5.74609637222E-01 5.94153524591E-01 6.13943763038E-01 6.33941802623E-01 6.54104391278E-01 6.74383282583E-01 6.94724941614E-01 7.15070251407E-01 7.35354223856E-01 7.55505716211E-01 7.75447160193E-01 7.95094304087E-01 8.14355976753E-01 8.33133875519E-01 8.51322386284E-01 8.68808442099E-01 8.85471426172E-01 9.01183130662E-01 9.15807776000E-01 9.29202104303E-01 9.41215554054E-01 9.51690529591E-01 9.60462774804E-01 9.67361865202E-01 9.72211830436E-01 9.74831919859E-01 9.75037525892E-01 9.72641277882E-01 9.67454320232E-01 9.59287788039E-01 9.47954491738E-01 9.33270824264E-01 9.15058897349E-01 8.93148918257E-01 8.67381809871E-01 8.37612077359E-01 8.03710920736E-01 7.65569585070E-01 7.23102939776E-01 6.76253267193E-01 6.24994236459E-01 5.69335031092E-01 5.09324585768E-01 4.45055883994E-01 3.76670250951E-01 3.04361568128E-01 2.28380323163E-01 1.49037392250E-01 6.67074427820E-02 -1.81681737814E-02 -1.05079181938E-01 -1.93444949559E-01 -2.82614035207E-01 -3.71864893931E-01 -4.60407934251E-01 -5.47389124540E-01 -6.31895350994E-01 -7.12961731330E-01 -7.89581081838E-01 -8.60715727069E-01 -9.25311823879E-01 -9.82316347585E-01 -1.03069685485E+00 -1.06946409697E+00 -1.09769750120E+00 -1.11457347514E+00 -1.11939640788E+00 -1.11163214726E+00 -1.09094361875E+00 -1.05722811777E+00 -1.01065564371E+00 -9.51707454264E-01 -8.81213780217E-01 -8.00389359405E-01 -7.10865087843E-01 -6.14713644220E-01 -5.14466369147E-01 -4.13117955425E-01 -3.14114478427E-01 -2.21319610742E-01 -1.38946499412E-01 -7.14285123654E-02 -2.00414512002E-02 1.07765586327E-02 -1.07539202167E-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 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 9 Number of nonzero Dij 1 1 1.29766247164E+00 1 2 -1.74654576756E+00 2 2 -8.98700411442E-01 3 3 1.41069627584E+00 3 4 -1.50507173738E+00 4 4 -3.52922766280E-01 5 5 1.00198924856E+00 5 6 1.67748399546E+00 6 6 3.94133882486E+00 6 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)) -5.26196300392E-01 Q_int 0.00000000000E+00 -1.49452295234E-12 -6.08071563233E-12 -1.39171438988E-11 -2.51687291687E-11 -4.00069827368E-11 -5.86102484351E-11 -8.11639539221E-11 -1.07860870905E-10 -1.38901384609E-10 -1.74493772812E-10 -2.14854494784E-10 -2.60208490482E-10 -3.10789490342E-10 -3.66840336061E-10 -4.28613312734E-10 -4.96370492753E-10 -5.70384091877E-10 -6.50936837897E-10 -7.38322352334E-10 -8.32845545629E-10 -9.34823026291E-10 -1.04458352450E-09 -1.16246833064E-09 -1.28883174935E-09 -1.42404156953E-09 -1.56847955095E-09 -1.72254192802E-09 -1.88663993129E-09 -2.06120032729E-09 -2.24666597742E-09 -2.44349641647E-09 -2.65216845151E-09 -2.87317678184E-09 -3.10703464073E-09 -3.35427445969E-09 -3.61544855609E-09 -3.89112984497E-09 -4.18191257575E-09 -4.48841309489E-09 -4.81127063522E-09 -5.15114813304E-09 -5.50873307379E-09 -5.88473836743E-09 -6.27990325448E-09 -6.69499424376E-09 -7.13080608303E-09 -7.58816276357E-09 -8.06791856000E-09 -8.57095910638E-09 -9.09820251007E-09 -9.65060050446E-09 -1.02291396421E-08 -1.08348425294E-08 -1.14687691048E-08 -1.21320179612E-08 -1.28257277147E-08 -1.35510784215E-08 -1.43092930439E-08 -1.51016389674E-08 -1.59294295714E-08 -1.67940258539E-08 -1.76968381132E-08 -1.86393276886E-08 -1.96230087616E-08 -2.06494502194E-08 -2.17202775843E-08 -2.28371750094E-08 -2.40018873450E-08 -2.52162222755E-08 -2.64820525323E-08 -2.78013181825E-08 -2.91760289983E-08 -3.06082669081E-08 -3.21001885338E-08 -3.36540278151E-08 -3.52720987269E-08 -3.69567980897E-08 -3.87106084784E-08 -4.05361012327E-08 -4.24359395714E-08 -4.44128818156E-08 -4.64697847235E-08 -4.86096069418E-08 -5.08354125765E-08 -5.31503748877E-08 -5.55577801137E-08 -5.80610314268E-08 -6.06636530275E-08 -6.33692943803E-08 -6.61817345970E-08 -6.91048869717E-08 -7.21428036745E-08 -7.52996806064E-08 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