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 1.40000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.50000000000 -5.94560180500 4P 4 1 6.00 0.00000000000 1.60000000000 -3.88757761600 4D 4 2 5.00 0.00000000000 1.80000000000 -1.03752711000 5S 5 0 1.00 0.00000000000 1.50000000000 -0.84012380400 5P 5 1 0.00 0.00000000000 1.60000000000 -0.50253148200 0 Version Number Tc Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 15.00000000000 Z valence -172.69140092400 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 965 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 5.00 5S 0 1.00 5P 1 0.00 0.00000000000E+00 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1.30045456040E-06 1.36743709170E-06 1.43786414428E-06 1.51191237917E-06 1.58976829903E-06 1.67162690097E-06 1.75769410544E-06 1.84818613548E-06 1.94332991917E-06 2.04336464727E-06 2.14854137077E-06 2.25912407461E-06 2.37539055772E-06 2.49763254826E-06 2.62615665632E-06 2.76128589427E-06 2.90335914847E-06 3.05273283756E-06 3.20978179921E-06 3.37490051468E-06 3.54850254983E-06 3.73102378127E-06 3.92292218056E-06 4.12467887102E-06 4.33679999046E-06 4.55981729081E-06 4.79429064763E-06 5.04080720539E-06 5.29998591508E-06 5.57247599103E-06 5.85896077513E-06 6.16015864449E-06 6.47682461509E-06 6.80975204018E-06 7.15977581031E-06 7.52777310295E-06 7.91466608505E-06 8.32142408485E-06 8.74906687539E-06 9.19866539886E-06 9.67134649986E-06 1.01682940640E-05 1.06907533166E-05 1.12400329768E-05 1.18175081603E-05 1.24246265085E-05 1.30629074138E-05 1.37339498546E-05 1.44394339933E-05 1.51811264791E-05 1.59608843966E-05 1.67806597238E-05 1.76425049514E-05 1.85485773816E-05 1.95011450837E-05 2.05025924046E-05 2.15554255072E-05 2.26622792306E-05 2.38259234642E-05 2.50492699267E-05 2.63353793692E-05 2.76874694455E-05 2.91089229174E-05 3.06032949258E-05 3.21743243072E-05 3.38259391960E-05 3.55622708328E-05 3.73876613394E-05 3.93066744467E-05 4.13241088182E-05 4.34450081305E-05 4.56746739098E-05 4.80186797651E-05 5.04828846387E-05 5.30734465292E-05 5.57968392750E-05 5.86598680397E-05 6.16696858907E-05 6.48338118918E-05 6.81601505244E-05 7.16570088662E-05 7.53331219605E-05 7.91976675925E-05 8.32602968434E-05 8.75311519936E-05 9.20208938725E-05 9.67407300717E-05 1.01702439524E-04 1.06918403712E-04 1.12401637014E-04 1.18165818571E-04 1.24225327335E-04 1.30595275489E-04 1.37291548123E-04 1.44330841873E-04 1.51730704759E-04 1.59509582336E-04 1.67686860537E-04 1.76282915869E-04 1.85319163545E-04 1.94818112911E-04 2.04803419865E-04 2.15299949969E-04 2.26333832853E-04 2.37932533454E-04 2.50124915841E-04 2.62941314300E-04 2.76413612628E-04 2.90575311162E-04 3.05461626042E-04 3.21109559353E-04 3.37558000125E-04 3.54847816517E-04 3.73021954904E-04 3.92125547581E-04 4.12206020897E-04 4.33313213861E-04 4.55499495530E-04 4.78819899919E-04 5.03332253324E-04 5.29097317469E-04 5.56178941951E-04 5.84644211755E-04 6.14563617761E-04 6.46011223148E-04 6.79064844700E-04 7.13806241915E-04 7.50321315369E-04 7.88700312988E-04 8.29038046686E-04 8.71434128169E-04 9.15993197438E-04 9.62825189932E-04 1.01204558170E-03 1.06377568763E-03 1.11814293101E-03 1.17528116949E-03 1.23533099699E-03 1.29844008888E-03 1.36476355281E-03 1.43446429476E-03 1.50771340679E-03 1.58469057425E-03 1.66558449867E-03 1.75059334136E-03 1.83992519541E-03 1.93379856906E-03 2.03244290313E-03 2.13609910152E-03 2.24502010153E-03 2.35947145296E-03 2.47973194629E-03 2.60609424800E-03 2.73886558228E-03 2.87836843624E-03 3.02494130004E-03 3.17893945201E-03 3.34073574348E-03 3.51072147894E-03 3.68930728529E-03 3.87692402847E-03 4.07402381894E-03 4.28108097720E-03 4.49859313964E-03 4.72708232581E-03 4.96709612246E-03 5.21920887185E-03 5.48402294221E-03 5.76217003168E-03 6.05431255966E-03 6.36114506479E-03 6.68339573999E-03 7.02182793849E-03 7.37724184167E-03 7.75047611602E-03 8.14240967727E-03 8.55396353285E-03 8.98610266155E-03 9.43983803400E-03 9.91622860648E-03 1.04163835445E-02 1.09414643539E-02 1.14926872705E-02 1.20713255783E-02 1.26787121540E-02 1.33162419842E-02 1.39853748699E-02 1.46876381490E-02 1.54246295526E-02 1.61980201844E-02 1.70095574810E-02 1.78610684426E-02 1.87544627780E-02 1.96917363027E-02 2.06749742994E-02 2.17063550933E-02 2.27881536078E-02 2.39227451105E-02 2.51126089451E-02 2.63603324850E-02 2.76686149581E-02 2.90402716082E-02 3.04782376774E-02 3.19855725906E-02 3.35654642015E-02 3.52212329341E-02 3.69563361626E-02 3.87743724208E-02 4.06790857506E-02 4.26743699205E-02 4.47642727521E-02 4.69530002142E-02 4.92449206526E-02 5.16445686943E-02 5.41566492433E-02 5.67860411057E-02 5.95378006194E-02 6.24171648692E-02 6.54295547721E-02 6.85805777622E-02 7.18760300929E-02 7.53218988379E-02 7.89243631726E-02 8.26897954214E-02 8.66247611529E-02 9.07360188696E-02 9.50305186834E-02 9.95154003398E-02 1.04197990022E-01 1.09085796389E-01 1.14186505134E-01 1.19507972465E-01 1.25058217013E-01 1.30845410248E-01 1.36877865154E-01 1.43164022977E-01 1.49712438023E-01 1.56531760130E-01 1.63630714801E-01 1.71018080636E-01 1.78702664035E-01 1.86693270693E-01 1.94998673971E-01 2.03627579536E-01 2.12588586349E-01 2.21890143369E-01 2.31540502197E-01 2.41547664556E-01 2.51919325351E-01 2.62662809948E-01 2.73785006061E-01 2.85292289662E-01 2.97190444378E-01 3.09484574526E-01 3.22179010771E-01 3.35277208711E-01 3.48781639491E-01 3.62693672521E-01 3.77013449594E-01 3.91739750423E-01 4.06869848968E-01 4.22399360561E-01 4.38322079261E-01 4.54629805630E-01 4.71312164244E-01 4.88356411280E-01 5.05747231964E-01 5.23466527627E-01 5.41493193108E-01 5.59802883967E-01 5.78367774468E-01 5.97156306416E-01 6.16132929639E-01 6.35257834864E-01 6.54486680104E-01 6.73770311431E-01 6.93054480357E-01 7.12279558567E-01 7.31380253320E-01 7.50285324896E-01 7.68917309831E-01 7.87192252788E-01 8.05019451209E-01 8.22301217270E-01 8.38932661763E-01 8.54801506648E-01 8.69787931652E-01 8.83764463810E-01 8.96595916839E-01 9.08139391394E-01 9.18244345352E-01 9.26752747179E-01 9.33499324637E-01 9.38311924054E-01 9.41011995780E-01 9.41415223708E-01 9.39332318058E-01 9.34569992053E-01 9.26932145281E-01 9.16221277039E-01 9.02240155679E-01 8.84793769167E-01 8.63691584635E-01 8.38750143264E-01 8.09796016930E-01 7.76669151291E-01 7.39226616694E-01 6.97346784147E-01 6.50933936767E-01 5.99923317979E-01 5.44286606033E-01 4.84037788220E-01 4.19239388835E-01 3.50008979931E-01 2.76525873216E-01 1.99037855584E-01 1.17867786203E-01 3.34198228137E-02 -5.38150141174E-02 -1.43254297330E-01 -2.34221099740E-01 -3.25942863127E-01 -4.17552822225E-01 -5.08094660943E-01 -5.96531156140E-01 -6.81757631257E-01 -7.62621087373E-01 -8.37945890473E-01 -9.06566856676E-01 -9.67370467084E-01 -1.01934474396E+00 -1.06163799279E+00 -1.09362613629E+00 -1.11498769535E+00 -1.12578457604E+00 -1.12654567058E+00 -1.11834885286E+00 -1.10289524895E+00 -1.08256773570E+00 -1.06046356826E+00 -1.04038906925E+00 -1.02758870715E+00 -1.01774097089E+00 -1.01448369491E+00 -1.01896243336E+00 -1.03101792591E+00 -1.04860155824E+00 -1.06717212252E+00 -1.07918177331E+00 -1.07384530894E+00 -1.03751861785E+00 -9.55196374076E-01 -8.13935057842E-01 -6.09397444925E-01 -3.57339375040E-01 -1.12571953520E-01 9.66986404842E-06 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 0.00000000000E+00 9 Number of nonzero Dij 1 1 2.24332443187E+00 1 2 5.26029475748E-01 2 2 1.71664943702E+00 3 3 1.33825872665E+01 3 4 1.22586298371E+01 4 4 1.29815101574E+01 5 5 5.04185066156E+01 5 6 2.72144045952E+01 6 6 1.49923769602E+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 1 1 0 i j (l(j)) -4.58897794451E-01 Q_int 0.00000000000E+00 -1.28540953399E-12 -5.22841327265E-12 -1.19630228427E-11 -2.16285305487E-11 -3.43697007710E-11 -5.03369680596E-11 -6.96866421547E-11 -9.25811201717E-11 -1.19189106198E-10 -1.49685838555E-10 -1.84253324991E-10 -2.23080586077E-10 -2.66363907084E-10 -3.14307098637E-10 -3.67121766450E-10 -4.25027590446E-10 -4.88252613587E-10 -5.57033540753E-10 -6.31616048009E-10 -7.12255102617E-10 -7.99215294160E-10 -8.92771177170E-10 -9.93207625640E-10 -1.10082019983E-09 -1.21591552580E-09 -1.33881168811E-09 -1.46983863607E-09 -1.60933860417E-09 -1.75766654691E-09 -1.91519058887E-09 -2.08229249016E-09 -2.25936812812E-09 -2.44682799559E-09 -2.64509771642E-09 -2.85461857880E-09 -3.07584808700E-09 -3.30926053221E-09 -3.55534758296E-09 -3.81461889609E-09 -4.08760274863E-09 -4.37484669157E-09 -4.67691822615E-09 -4.99440550345E-09 -5.32791804808E-09 -5.67808750680E-09 -6.04556842296E-09 -6.43103903754E-09 -6.83520211779E-09 -7.25878581441E-09 -7.70254454819E-09 -8.16725992711E-09 -8.65374169508E-09 -9.16282871317E-09 -9.69538997462E-09 -1.02523256548E-08 -1.08345681970E-08 -1.14430834359E-08 -1.20788717593E-08 -1.27429693096E-08 -1.34364492271E-08 -1.41604229355E-08 -1.49160414713E-08 -1.57044968595E-08 -1.65270235360E-08 -1.73848998187E-08 -1.82794494292E-08 -1.92120430668E-08 -2.01841000362E-08 -2.11970899310E-08 -2.22525343748E-08 -2.33520088223E-08 -2.44971444217E-08 -2.56896299408E-08 -2.69312137597E-08 -2.82237059305E-08 -2.95689803087E-08 -3.09689767572E-08 -3.24257034248E-08 -3.39412391040E-08 -3.55177356686E-08 -3.71574205946E-08 -3.88625995680E-08 -4.06356591806E-08 -4.24790697195E-08 -4.43953880500E-08 -4.63872605991E-08 -4.84574264389E-08 -5.06087204770E-08 -5.28440767548E-08 -5.51665318591E-08 -5.75792284496E-08 -6.00854189073E-08 -6.26884691074E-08 -6.53918623208E-08 -6.81992032487E-08 -7.11142221953E-08 -7.41407793826E-08 -7.72828694121E-08 -8.05446258796E-08 -8.39303261462E-08 -8.74443962733E-08 -9.10914161252E-08 -9.48761246453E-08 -9.88034253135E-08 -1.02878391788E-07 -1.07106273741E-07 -1.11492502894E-07 -1.16042699252E-07 -1.20762677562E-07 -1.25658453984E-07 -1.30736252987E-07 -1.36002514486E-07 -1.41463901220E-07 -1.47127306379E-07 -1.52999861496E-07 -1.59088944600E-07 -1.65402188657E-07 -1.71947490287E-07 -1.78733018787E-07 -1.85767225456E-07 -1.93058853242E-07 -2.00616946712E-07 -2.08450862363E-07 -2.16570279289E-07 -2.24985210205E-07 -2.33706012847E-07 -2.42743401763E-07 -2.52108460505E-07 -2.61812654232E-07 -2.71867842742E-07 -2.82286293955E-07 -2.93080697849E-07 -3.04264180864E-07 -3.15850320809E-07 -3.27853162267E-07 -3.40287232528E-07 -3.53167558057E-07 -3.66509681537E-07 -3.80329679472E-07 -3.94644180405E-07 -4.09470383748E-07 -4.24826079249E-07 -4.40729667134E-07 -4.57200178915E-07 -4.74257298923E-07 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