Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 22 9 15 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 -3.52417907000 4P 4 1 6.00 0.00000000000 2.00000000000 -2.04971310500 4D 4 2 1.00 0.00000000000 2.20000000000 -0.18569711200 5S 5 0 2.00 0.00000000000 1.80000000000 -0.30281801900 5P 5 1 0.00 0.00000000000 2.00000000000 -0.10468826100 0 Version Number Y Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 11.00000000000 Z valence -92.29240253440 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 885 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 1.00 5S 0 2.00 5P 1 0.00 0.00000000000E+00 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3.99259227697E-05 4.20139194502E-05 4.42109796002E-05 4.65227940281E-05 4.89553502469E-05 5.15149478102E-05 5.42082146511E-05 5.70421239595E-05 6.00240124019E-05 6.31615987932E-05 6.64630043507E-05 6.99367731120E-05 7.35918942185E-05 7.74378251701E-05 8.14845159686E-05 8.57424347443E-05 9.02225947276E-05 9.49365828370E-05 9.98965888294E-05 1.05115437347E-04 1.10606620353E-04 1.16384332496E-04 1.22463506580E-04 1.28859852615E-04 1.35589898201E-04 1.42671030721E-04 1.50121541607E-04 1.57960674089E-04 1.66208672294E-04 1.74886831837E-04 1.84017557199E-04 1.93624416016E-04 2.03732201502E-04 2.14366995723E-04 2.25556234344E-04 2.37328780519E-04 2.49714994834E-04 2.62746815295E-04 2.76457838001E-04 2.90883403752E-04 3.06060686607E-04 3.22028790744E-04 3.38828848521E-04 3.56504125966E-04 3.75100133670E-04 3.94664740528E-04 4.15248298503E-04 4.36903767430E-04 4.59686852347E-04 4.83656143006E-04 5.08873263479E-04 5.35403028401E-04 5.63313606360E-04 5.92676694056E-04 6.23567695520E-04 6.56065914962E-04 6.90254755358E-04 7.26221930351E-04 7.64059682798E-04 8.03865022040E-04 8.45739961862E-04 8.89791781967E-04 9.36133294379E-04 9.84883128618E-04 1.03616602701E-03 1.09011315816E-03 1.14686244492E-03 1.20655890815E-03 1.26935502860E-03 1.33541112746E-03 1.40489576352E-03 1.47798615398E-03 1.55486861201E-03 1.63573900858E-03 1.72080325909E-03 1.81027782643E-03 1.90439026120E-03 2.00337975550E-03 2.10749773310E-03 2.21700846629E-03 2.33218972077E-03 2.45333343324E-03 2.58074642476E-03 2.71475114505E-03 2.85568645354E-03 3.00390844165E-03 3.15979129051E-03 3.32372817101E-03 3.49613218956E-03 3.67743737709E-03 3.86809972316E-03 4.06859826299E-03 4.27943621579E-03 4.50114217056E-03 4.73427133746E-03 4.97940684799E-03 5.23716112333E-03 5.50817729994E-03 5.79313072332E-03 6.09273051645E-03 6.40772120272E-03 6.73888442349E-03 7.08704071737E-03 7.45305138577E-03 7.83782043978E-03 8.24229663435E-03 8.66747558778E-03 9.11440200188E-03 9.58417196101E-03 1.00779353535E-02 1.05968983727E-02 1.11423261326E-02 1.17155453990E-02 1.23179474169E-02 1.29509908631E-02 1.36162049184E-02 1.43151924517E-02 1.50496333313E-02 1.58212878794E-02 1.66320004198E-02 1.74837029949E-02 1.83784192013E-02 1.93182681489E-02 2.03054685858E-02 2.13423431374E-02 2.24313226959E-02 2.35749509525E-02 2.47758890608E-02 2.60369204534E-02 2.73609557687E-02 2.87510379618E-02 3.02103474755E-02 3.17422076253E-02 3.33500900159E-02 3.50376201609E-02 3.68085831202E-02 3.86669293337E-02 4.06167804261E-02 4.26624352129E-02 4.48083756244E-02 4.70592728072E-02 4.94199931133E-02 5.18956042002E-02 5.44913809968E-02 5.72128116927E-02 6.00656035623E-02 6.30556887162E-02 6.61892296089E-02 6.94726243909E-02 7.29125119439E-02 7.65157765640E-02 8.02895523165E-02 8.42412268113E-02 8.83784445534E-02 9.27091095138E-02 9.72413871097E-02 1.01983705210E-01 1.06944754295E-01 1.12133486436E-01 1.17559113154E-01 1.23231101784E-01 1.29159170432E-01 1.35353281083E-01 1.41823630917E-01 1.48580641380E-01 1.55634945021E-01 1.62997369603E-01 1.70678919448E-01 1.78690753551E-01 1.87044160233E-01 1.95750528036E-01 2.04821312340E-01 2.14267997579E-01 2.24102054327E-01 2.34334891123E-01 2.44977800315E-01 2.56041897625E-01 2.67538054716E-01 2.79476824449E-01 2.91868357917E-01 3.04722313037E-01 3.18047753640E-01 3.31853038772E-01 3.46145701168E-01 3.60932314506E-01 3.76218348346E-01 3.92008010384E-01 4.08304074918E-01 4.25107696912E-01 4.42418211002E-01 4.60232914359E-01 4.78546833144E-01 4.97352471368E-01 5.16639542008E-01 5.36394679407E-01 5.56601132843E-01 5.77238440617E-01 5.98282084760E-01 6.19703126109E-01 6.41467820145E-01 6.63537213913E-01 6.85866724992E-01 7.08405703463E-01 7.31096978656E-01 7.53876392562E-01 7.76672322749E-01 7.99405197865E-01 8.21987009999E-01 8.44320828572E-01 8.66300321757E-01 8.87809292319E-01 9.08721235829E-01 9.28898931055E-01 9.48194072951E-01 9.66446961437E-01 9.83486259574E-01 9.99128838213E-01 1.01317972469E+00 1.02543217697E+00 1.03566790556E+00 1.04365746939E+00 1.04916087323E+00 1.05192839820E+00 1.05170169834E+00 1.04821520028E+00 1.04119784443E+00 1.03037520950E+00 1.01547206377E+00 9.96215388312E-01 9.72337918581E-01 9.43582250501E-01 9.09705557073E-01 8.70484957963E-01 8.25723581720E-01 7.75257352310E-01 7.18962523696E-01 6.56763972225E-01 5.88644240510E-01 5.14653303619E-01 4.34919000854E-01 3.49658040286E-01 2.59187439923E-01 1.63936214599E-01 6.44570527639E-02 -3.85623522146E-02 -1.44288745574E-01 -2.51734069957E-01 -3.59748210427E-01 -4.67014546404E-01 -5.72049303440E-01 -6.73205890784E-01 -7.68685624802E-01 -8.56556470165E-01 -9.34781675408E-01 -1.00126042840E+00 -1.05388289706E+00 -1.09060223371E+00 -1.10952628058E+00 -1.10903178698E+00 -1.08772060882E+00 -1.04711431315E+00 -9.86609931887E-01 -9.06562145076E-01 -8.08221491297E-01 -6.93960356023E-01 -5.67522566706E-01 -4.34293536020E-01 -3.01579478556E-01 -1.78891186313E-01 -7.81211223897E-02 -1.44378321891E-02 7.79034113263E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 2.33367107779E-01 1 2 -2.22436438917E+00 2 2 -3.22061759431E+00 3 3 7.11828987288E+00 3 4 6.87235187744E+00 4 4 7.68641644271E+00 5 5 2.32662772039E+01 5 6 -3.22010949302E+01 6 6 4.52212374656E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.20000000000E+00 2 1.20000000000E+00 3 1.20000000000E+00 4 1.20000000000E+00 5 1.20000000000E+00 1 1 0 i j (l(j)) -4.92072203826E-01 Q_int 0.00000000000E+00 -6.39424187961E-12 -2.60160384243E-11 -5.95438057487E-11 -1.07683151905E-10 -1.71167879409E-10 -2.50761023445E-10 -3.47255926994E-10 -4.61477354187E-10 -5.94282643202E-10 -7.46562900114E-10 -9.19244235110E-10 -1.11328904256E-09 -1.32969732646E-09 -1.56950807289E-09 -1.83380067103E-09 -2.12369638451E-09 -2.44035987486E-09 -2.78500077882E-09 -3.15887534137E-09 -3.56328810662E-09 -3.99959366824E-09 -4.46919848187E-09 -4.97356274137E-09 -5.51420232140E-09 -6.09269078836E-09 -6.71066148238E-09 -7.36980967254E-09 -8.07189478815E-09 -8.81874272845E-09 -9.61224825375E-09 -1.04543774607E-08 -1.13471703444E-08 -1.22927434510E-08 -1.32932926235E-08 -1.43510958432E-08 -1.54685161724E-08 -1.66480047993E-08 -1.78921041902E-08 -1.92034513526E-08 -2.05847812120E-08 -2.20389301081E-08 -2.35688394127E-08 -2.51775592754E-08 -2.68682524994E-08 -2.86441985542E-08 -3.05087977281E-08 -3.24655754263E-08 -3.45181866196E-08 -3.66704204489E-08 -3.89262049900E-08 -4.12896121863E-08 -4.37648629530E-08 -4.63563324601E-08 -4.90685556005E-08 -5.19062326480E-08 -5.48742351144E-08 -5.79776118103E-08 -6.12215951176E-08 -6.46116074815E-08 -6.81532681283E-08 -7.18524000188E-08 -7.57150370429E-08 -7.97474314665E-08 -8.39560616373E-08 -8.83476399597E-08 -9.29291211474E-08 -9.77077107640E-08 -1.02690874061E-07 -1.07886345125E-07 -1.13302136340E-07 -1.18946548183E-07 -1.24828179363E-07 -1.30955937302E-07 -1.37339048995E-07 -1.43987072238E-07 -1.50909907254E-07 -1.58117808714E-07 -1.65621398186E-07 -1.73431677014E-07 -1.81560039640E-07 -1.90018287397E-07 -1.98818642776E-07 -2.07973764192E-07 -2.17496761261E-07 -2.27401210611E-07 -2.37701172237E-07 -2.48411206434E-07 -2.59546391306E-07 -2.71122340893E-07 -2.83155223924E-07 -2.95661783220E-07 -3.08659355773E-07 -3.22165893520E-07 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-2.58888919190E-06 -2.68643522704E-06 -2.78749906275E-06 -2.89220463068E-06 -3.00068018061E-06 -3.11305843019E-06 -3.22947671973E-06 -3.35007717238E-06 -3.47500685985E-06 -3.60441797387E-06 -3.73846800352E-06 -3.87731991878E-06 -4.02114236035E-06 -4.17010983604E-06 -4.32440292395E-06 -4.48420848271E-06 -4.64971986893E-06 -4.82113716220E-06 -4.99866739780E-06 -5.18252480758E-06 -5.37293106898E-06 -5.57011556286E-06 -5.77431564002E-06 -5.98577689711E-06 -6.20475346197E-06 -6.43150828884E-06 -6.66631346378E-06 -6.90945052065E-06 -7.16121076797E-06 -7.42189562711E-06 -7.69181698208E-06 -7.97129754152E-06 -8.26067121309E-06 -8.56028349082E-06 -8.87049185586E-06 -9.19166619103E-06 -9.52418920967E-06 -9.86845689939E-06 -1.02248789810E-05 -1.05938793835E-05 -1.09758967351E-05 -1.13713848716E-05 -1.17808133622E-05 -1.22046680530E-05 -1.26434516303E-05 -1.30976842022E-05 -1.35679039009E-05 -1.40546675059E-05 -1.45585510880E-05 -1.50801506765E-05 -1.56200829489E-05 -1.61789859439E-05 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