Generated using Vanderbilt code, version 7 0 0 Author: unknown Generation date: 0 0 0 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2P 2 1 6.00 10.00000000000 2.00000000000 -3.69842610300 3S 3 0 1.00 10.00000000000 2.30000000000 -0.51455069900 3P 3 1 0.75 10.00000000000 2.00000000000 -0.23733335900 3D 3 2 0.00 10.00000000000 2.00000000000 -0.02607571400 0 Version Number mg Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 8.00000000000 Z valence -78.90029990050 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 913 Number of points in mesh 4 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2P 1 6.00 3S 0 1.00 3P 1 0.75 3D 2 0.00 0.00000000000E+00 1.27711579887E-06 2.57569522779E-06 3.89609901163E-06 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-5.17087895398E-01 -4.73735204316E-01 -4.25582163726E-01 -3.72437050050E-01 -3.14125616008E-01 -2.50497134417E-01 -1.81431742452E-01 -1.06849364631E-01 -2.67204925174E-02 5.89208159892E-02 1.49961346078E-01 2.46190111196E-01 3.47276262812E-01 4.52743051334E-01 5.61937378176E-01 6.73994524889E-01 7.87797754967E-01 9.01932682873E-01 1.01463659512E+00 1.12374343351E+00 1.22662580650E+00 1.32013648365E+00 1.40055322752E+00 1.46353289350E+00 1.50408346098E+00 1.51656650279E+00 1.49474765086E+00 1.43191955740E+00 1.32113042117E+00 1.15556816908E+00 9.29118347640E-01 6.37597386635E-01 2.76721945368E-01 2.58024321165E-03 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 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 7.37700306840E-01 1 2 -1.24160848256E+00 2 2 -2.28656718084E+00 3 3 -1.06991963586E+01 3 4 -6.03511909976E+00 4 4 1.84990602388E+00 5 5 1.36541233364E+00 5 6 -1.75049103292E+00 6 6 1.99059064757E+00 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 9.00000000000E-01 2 9.00000000000E-01 3 9.00000000000E-01 4 9.00000000000E-01 5 9.00000000000E-01 1 1 0 i j (l(j)) -4.02424305100E-01 Q_int 0.00000000000E+00 3.56754116671E-12 1.45110014302E-11 3.32023182784E-11 6.00280852551E-11 9.53900831682E-11 1.39705829881E-10 1.93409149329E-10 2.56950760420E-10 3.30798886506E-10 4.15439886128E-10 5.11378905775E-10 6.19140555399E-10 7.39269607491E-10 8.72331720495E-10 1.01891418743E-09 1.17962671058E-09 1.35510220307E-09 1.54599761845E-09 1.75299480898E-09 1.97680141380E-09 2.21815177796E-09 2.47780790334E-09 2.75656043257E-09 3.05522966705E-09 3.37466662033E-09 3.71575410797E-09 4.07940787516E-09 4.46657776341E-09 4.87824891759E-09 5.31544303484E-09 5.77921965657E-09 6.27067750525E-09 6.79095586737E-09 7.34123602417E-09 7.92274273185E-09 8.53674575294E-09 9.18456144041E-09 9.86755437663E-09 1.05871390688E-08 1.13447817027E-08 1.21420019574E-08 1.29803748819E-08 1.38615328371E-08 1.47871675042E-08 1.57590319621E-08 1.67789428375E-08 1.78487825273E-08 1.89705014991E-08 2.01461206699E-08 2.13777338666E-08 2.26675103720E-08 2.40176975574E-08 2.54306236059E-08 2.69087003300E-08 2.84544260848E-08 3.00703887826E-08 3.17592690097E-08 3.35238432515E-08 3.53669872273E-08 3.72916793403E-08 3.93010042450E-08 4.13981565387E-08 4.35864445774E-08 4.58692944246E-08 4.82502539341E-08 5.07329969735E-08 5.33213277922E-08 5.60191855390E-08 5.88306489345E-08 6.17599411040E-08 6.48114345751E-08 6.79896564473E-08 7.12992937379E-08 7.47451989109E-08 7.83323955963E-08 8.20660845031E-08 8.59516495365E-08 8.99946641232E-08 9.42008977538E-08 9.85763227479E-08 1.03127121252E-07 1.07859692475E-07 1.12780660172E-07 1.17896880386E-07 1.23215449447E-07 1.28743712254E-07 1.34489270833E-07 1.40459993191E-07 1.46664022469E-07 1.53109786411E-07 1.59806007155E-07 1.66761711359E-07 1.73986240668E-07 1.81489262547E-07 1.89280781477E-07 1.97371150534E-07 2.05771083366E-07 2.14491666574E-07 2.23544372521E-07 2.32941072575E-07 2.42694050799E-07 2.52816018119E-07 2.63320126965E-07 2.74219986414E-07 2.85529677855E-07 2.97263771175E-07 3.09437341515E-07 3.22065986579E-07 3.35165844543E-07 3.48753612574E-07 3.62846565977E-07 3.77462577995E-07 3.92620140285E-07 4.08338384088E-07 4.24637102126E-07 4.41536771241E-07 4.59058575802E-07 4.77224431917E-07 4.96057012461E-07 5.15579772963E-07 5.35816978368E-07 5.56793730718E-07 5.78535997767E-07 6.01070642574E-07 6.24425454104E-07 6.48629178870E-07 6.73711553647E-07 6.99703339309E-07 7.26636355807E-07 7.54543518342E-07 7.83458874770E-07 8.13417644277E-07 8.44456257371E-07 8.76612397230E-07 9.09925042463E-07 9.44434511323E-07 9.80182507418E-07 1.01721216699E-06 1.05556810777E-06 1.09529647956E-06 1.13644501644E-06 1.17906309085E-06 1.22320176941E-06 1.26891387075E-06 1.31625402520E-06 1.36527873655E-06 1.41604644595E-06 1.46861759794E-06 1.52305470869E-06 1.57942243663E-06 1.63778765544E-06 1.69821952954E-06 1.76078959212E-06 1.82557182582E-06 1.89264274621E-06 1.96208148800E-06 2.03396989430E-06 2.10839260883E-06 2.18543717125E-06 2.26519411581E-06 2.34775707329E-06 2.43322287640E-06 2.52169166878E-06 2.61326701772E-06 2.70805603064E-06 2.80616947560E-06 2.90772190587E-06 3.01283178871E-06 3.12162163858E-06 3.23421815479E-06 3.35075236388E-06 3.47135976688E-06 3.59618049140E-06 3.72535944911E-06 3.85904649836E-06 3.99739661245E-06 4.14057005357E-06 4.28873255263E-06 4.44205549520E-06 4.60071611379E-06 4.76489768660E-06 4.93478974307E-06 5.11058827637E-06 5.29249596308E-06 5.48072239040E-06 5.67548429100E-06 5.87700578585E-06 6.08551863528E-06 6.30126249861E-06 6.52448520253E-06 6.75544301859E-06 6.99440095013E-06 7.24163302889E-06 7.49742262179E-06 7.76206274794E-06 8.03585640655E-06 8.31911691592E-06 8.61216826387E-06 8.91534547011E-06 9.22899496088E-06 9.55347495629E-06 9.88915587078E-06 1.02364207272E-05 1.05956655847E-05 1.09672999818E-05 1.13517473933E-05 1.17494457039E-05 1.21608476972E-05 1.25864215613E-05 1.30266514117E-05 1.34820378319E-05 1.39530984322E-05 1.44403684275E-05 1.49444012349E-05 1.54657690908E-05 1.60050636901E-05 1.65628968457E-05 1.71399011716E-05 1.77367307882E-05 1.83540620517E-05 1.89925943087E-05 1.96530506758E-05 2.03361788455E-05 2.10427519201E-05 2.17735692730E-05 2.25294574397E-05 2.33112710386E-05 2.41198937235E-05 2.49562391674E-05 2.58212520806E-05 2.67159092626E-05 2.76412206897E-05 2.85982306396E-05 2.95880188538E-05 3.06117017394E-05 3.16704336114E-05 3.27654079774E-05 3.38978588649E-05 3.50690621949E-05 3.62803372000E-05 3.75330478922E-05 3.88286045792E-05 4.01684654321E-05 4.15541381067E-05 4.29871814185E-05 4.44692070751E-05 4.60018814667E-05 4.75869275172E-05 4.92261265976E-05 5.09213205041E-05 5.26744135029E-05 5.44873744437E-05 5.63622389453E-05 5.83011116538E-05 6.03061685776E-05 6.23796595010E-05 6.45239104789E-05 6.67413264159E-05 6.90343937320E-05 7.14056831180E-05 7.38578523839E-05 7.63936494028E-05 7.90159151546E-05 8.17275868709E-05 8.45317012866E-05 8.74313980007E-05 9.04299229496E-05 9.35306319972E-05 9.67369946461E-05 1.00052597873E-04 1.03481150091E-04 1.07026485252E-04 1.10692567072E-04 1.14483493419E-04 1.18403500826E-04 1.22456969171E-04 1.26648426508E-04 1.30982554057E-04 1.35464191367E-04 1.40098341647E-04 1.44890177275E-04 1.49845045496E-04 1.54968474304E-04 1.60266178526E-04 1.65744066101E-04 1.71408244580E-04 1.77265027829E-04 1.83320942967E-04 1.89582737529E-04 1.96057386864E-04 2.02752101787E-04 2.09674336480E-04 2.16831796653E-04 2.24232447982E-04 2.31884524821E-04 2.39796539204E-04 2.47977290144E-04 2.56435873244E-04 2.65181690617E-04 2.74224461138E-04 2.83574231037E-04 2.93241384833E-04 3.03236656631E-04 3.13571141793E-04 3.24256308989E-04 3.35304012640E-04 3.46726505775E-04 3.58536453301E-04 3.70746945713E-04 3.83371513246E-04 3.96424140487E-04 4.09919281470E-04 4.23871875247E-04 4.38297361980E-04 4.53211699540E-04 4.68631380648E-04 4.84573450569E-04 5.01055525375E-04 5.18095810792E-04 5.35713121655E-04 5.53926901983E-04 5.72757245693E-04 5.92224917981E-04 6.12351377374E-04 6.33158798486E-04 6.54670095491E-04 6.76908946341E-04 6.99899817740E-04 7.23667990905E-04 7.48239588129E-04 7.73641600183E-04 7.99901914552E-04 8.27049344564E-04 8.55113659404E-04 8.84125615061E-04 9.14116986221E-04 9.45120599128E-04 9.77170365453E-04 1.01030131718E-03 1.04454964257E-03 1.07995272312E-03 1.11654917178E-03 1.15437887213E-03 1.19348301885E-03 1.23390415928E-03 1.27568623630E-03 1.31887463234E-03 1.36351621474E-03 1.40965938239E-03 1.45735411367E-03 1.50665201581E-03 1.55760637553E-03 1.61027221118E-03 1.66470632628E-03 1.72096736453E-03 1.77911586628E-03 1.83921432656E-03 1.90132725461E-03 1.96552123495E-03 2.03186499011E-03 2.10042944487E-03 2.17128779216E-03 2.24451556060E-03 2.32019068371E-03 2.39839357069E-03 2.47920717900E-03 2.56271708855E-03 2.64901157756E-03 2.73818170013E-03 2.83032136554E-03 2.92552741914E-03 3.02389972495E-03 3.12554124991E-03 3.23055814975E-03 3.33905985645E-03 3.45115916731E-03 3.56697233544E-03 3.68661916187E-03 3.81022308893E-03 3.93791129510E-03 4.06981479107E-03 4.20606851702E-03 4.34681144095E-03 4.49218665803E-03 4.64234149084E-03 4.79742759020E-03 4.95760103674E-03 5.12302244270E-03 5.29385705408E-03 5.47027485264E-03 5.65245065782E-03 5.84056422803E-03 6.03480036133E-03 6.23534899486E-03 6.44240530311E-03 6.65616979418E-03 6.87684840413E-03 7.10465258858E-03 7.33979941134E-03 7.58251162957E-03 7.83301777468E-03 8.09155222871E-03 8.35835529535E-03 8.63367326487E-03 8.91775847242E-03 9.21086934865E-03 9.51327046203E-03 9.82523255163E-03 1.01470325497E-02 1.04789535929E-02 1.08212850202E-02 1.11743223581E-02 1.15383672898E-02 1.19137276076E-02 1.23007171481E-02 1.26996557064E-02 1.31108689295E-02 1.35346881858E-02 1.39714504095E-02 1.44214979171E-02 1.48851781938E-02 1.53628436478E-02 1.58548513295E-02 1.63615626128E-02 1.68833428359E-02 1.74205608975E-02 1.79735888068E-02 1.85428011815E-02 1.91285746922E-02 1.97312874473E-02 2.03513183157E-02 2.09890461811E-02 2.16448491258E-02 2.23191035349E-02 2.30121831202E-02 2.37244578543E-02 2.44562928110E-02 2.52080469055E-02 2.59800715269E-02 2.67727090572E-02 2.75862912684E-02 2.84211375911E-02 2.92775532454E-02 3.01558272269E-02 3.10562301374E-02 3.19790118528E-02 3.29243990175E-02 3.38925923552E-02 3.48837637862E-02 3.58980533406E-02 3.69355658548E-02 3.79963674411E-02 3.90804817183E-02 4.01878857901E-02 4.13185059588E-02 4.24722131630E-02 4.36488181229E-02 4.48480661837E-02 4.60696318392E-02 4.73131129260E-02 4.85780244710E-02 4.98637921813E-02 5.11697455606E-02 5.24951106401E-02 5.38390023106E-02 5.52004162432E-02 5.65782203862E-02 5.79711460280E-02 5.93777784154E-02 6.07965469187E-02 6.22257147359E-02 6.36633681306E-02 6.51074052006E-02 6.65555241749E-02 6.80052112409E-02 6.94537279075E-02 7.08980979111E-02 7.23350936766E-02 7.37612223510E-02 7.51727114312E-02 7.65654940133E-02 7.79351936967E-02 7.92771091848E-02 8.05861986313E-02 8.18570637871E-02 8.30839340169E-02 8.42606502610E-02 8.53806490306E-02 8.64369465364E-02 8.74221230653E-02 8.83283077304E-02 8.91471637404E-02 8.98698743446E-02 9.04871296321E-02 9.09891143808E-02 9.13654971696E-02 9.16054209914E-02 9.16974956227E-02 9.16297920307E-02 9.13898391210E-02 9.09646231523E-02 9.03405901703E-02 8.95036518366E-02 8.84391950539E-02 8.71320958110E-02 8.55667376966E-02 8.37270355523E-02 8.15964647554E-02 7.91580966405E-02 7.63946405844E-02 7.32884932897E-02 6.98217958111E-02 6.59764988678E-02 6.17344369845E-02 5.70774119868E-02 5.19872863623E-02 4.64460869642E-02 4.04361194963E-02 3.39400941668E-02 2.69412628308E-02 1.94235678640E-02 1.13718029169E-02 2.77178558597E-03 -6.38945808481E-03 -1.61234975044E-02 -2.64402902280E-02 -3.73479640107E-02 -4.88525889833E-02 -6.09579409145E-02 -7.36652567478E-02 -8.69729838263E-02 -1.00876524457E-01 -1.15367977703E-01 -1.30435880536E-01 -1.46064950706E-01 -1.62235833926E-01 -1.78924858162E-01 -1.96103798046E-01 -2.13739652598E-01 -2.31794439642E-01 -2.50225010475E-01 -2.68982888551E-01 -2.88014136220E-01 -3.07259253852E-01 -3.26653116175E-01 -3.46124951303E-01 -3.65598368867E-01 -3.84991444972E-01 -4.04216873467E-01 -4.23182195363E-01 -4.41790121195E-01 -4.59938964764E-01 -4.77523210843E-01 -4.94434243853E-01 -5.10561268534E-01 -5.25792456019E-01 -5.40016347632E-01 -5.53123540711E-01 -5.65008660834E-01 -5.75572585195E-01 -5.84724810580E-01 -5.92385739253E-01 -5.98488344560E-01 -6.02979015285E-01 -6.05814052407E-01 -6.06959121681E-01 -6.06389693773E-01 -6.04091591901E-01 -6.00061477687E-01 -5.94307265616E-01 -5.86848456391E-01 -5.77716379956E-01 -5.66954338296E-01 -5.54617640140E-01 -5.40773517910E-01 -5.25500921574E-01 -5.08890180425E-01 -4.91042531293E-01 -4.72069505258E-01 -4.52092176478E-01 -4.31240266459E-01 -4.09651113509E-01 -3.87468501861E-01 -3.64841366970E-01 -3.41922372298E-01 -3.18866381065E-01 -2.95828818728E-01 -2.72963956763E-01 -2.50423114066E-01 -2.28352814305E-01 -2.06892897616E-01 -1.86174634781E-01 -1.66318848289E-01 -1.47434102452E-01 -1.29614979416E-01 -1.12940522892E-01 -9.74728854776E-02 -8.32562833146E-02 -7.03163117506E-02 -5.86597349688E-02 -4.82747963965E-02 -3.91321265867E-02 -3.11862247507E-02 -2.43774726484E-02 -1.86345077248E-02 -1.38767495356E-02 -1.00167911670E-02 -6.96243594776E-03 -4.61824655429E-03 -2.88669309434E-03 -1.66916269835E-03 -8.67248711691E-04 -3.84734333106E-04 -1.30578238245E-04 -2.29647564477E-05 5.86094653944E-06 4.77955577722E-06 6.64276869847E-07 3.14098337887E-08 -4.16035929342E-15 -3.09808120858E-15 -1.94489252397E-14 -2.01503501561E-14 -4.91923909068E-15 -6.42121659301E-15 1.16478524129E-14 4.94143673838E-15 -9.01505238057E-15 1.93816544669E-14 -2.57302144516E-14 -1.33955997948E-14 -1.01477957161E-14 1.29338670559E-14 1.63490279465E-14 2.75175152378E-15 -9.81081389606E-15 -2.59639080800E-14 1.11896386532E-14 5.42909740346E-15 -7.74381944220E-15 -8.98347830412E-15 1.65713035058E-14 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