Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 10 6 2004 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 5D 5 2 10.00 10.00000000000 2.30000000000 -1.14797106246 6S 6 0 2.00 10.00000000000 2.50000000000 -0.72272016939 6P 6 1 1.00 10.00000000000 2.50000000000 -0.18968437415 0 Version Number Tl Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 13.00000000000 Z valence -100.82359187528 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 899 Number of points in mesh 3 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5D 2 10.00 6S 0 2.00 6P 1 1.00 0.00000000000E+00 7.06426066205E-10 1.43073539342E-09 2.17338069855E-09 2.93482615908E-09 3.71554770322E-09 4.51603330735E-09 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-1.51384658225E-07 -1.63280829048E-07 -1.76106243913E-07 -1.89933335913E-07 -2.04839967073E-07 -2.20910756382E-07 -2.38235899136E-07 -2.56913489554E-07 -2.77048859057E-07 -2.98755530704E-07 -3.22156246648E-07 -3.47382645737E-07 -3.74577191675E-07 -4.03893326960E-07 -4.35496077621E-07 -4.69564137766E-07 -5.06289010478E-07 -5.45878088176E-07 -5.88554396926E-07 -6.34558384007E-07 -6.84149705797E-07 -7.37607289157E-07 -7.95232701763E-07 -8.57350557708E-07 -9.24310661224E-07 -9.96490773077E-07 -1.07429681448E-06 -1.15816746613E-06 -1.24857514152E-06 -1.34602869940E-06 -1.45107772531E-06 -1.56431295755E-06 -1.68637255561E-06 -1.81794384561E-06 -1.95976728768E-06 -2.11264222385E-06 -2.27742841325E-06 -2.45505428251E-06 -2.64651949003E-06 -2.85290195801E-06 -3.07536376497E-06 -3.31515666400E-06 -3.57363068816E-06 -3.85224063461E-06 -4.15255429517E-06 -4.47626284921E-06 -4.82518680334E-06 -5.20129059449E-06 -5.60669050084E-06 -6.04366741271E-06 -6.51468139866E-06 -7.02238117606E-06 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-3.73426732081E-04 -4.02460260449E-04 -4.33748164607E-04 -4.67465110626E-04 -5.03799241757E-04 -5.42953214362E-04 -5.85145320044E-04 -6.30610661210E-04 -6.79602462402E-04 -7.32393436156E-04 -7.89277275346E-04 -8.50570265000E-04 -9.16612975707E-04 -9.87772144621E-04 -1.06444263745E-03 -1.14704959398E-03 -1.23605072873E-03 -1.33193877294E-03 -1.43524414988E-03 -1.54653779521E-03 -1.66643421399E-03 -1.79559476868E-03 -1.93473116254E-03 -2.08460924566E-03 -2.24605303503E-03 -2.41994905520E-03 -2.60725099918E-03 -2.80898468258E-03 -3.02625340977E-03 -3.26024367065E-03 -3.51223125541E-03 -3.78358782538E-03 -4.07578787313E-03 -4.39041625470E-03 -4.72917616356E-03 -5.09389768253E-03 -5.48654692369E-03 -5.90923573259E-03 -6.36423211345E-03 -6.85397126120E-03 -7.38106735549E-03 -7.94832611974E-03 -8.55875811336E-03 -9.21559295022E-03 -9.92229430170E-03 -1.06825758577E-02 -1.15004182388E-02 -1.23800868271E-02 -1.33261507256E-02 -1.43435026484E-02 -1.54373799659E-02 -1.66133868311E-02 -1.78775173753E-02 -1.92361801313E-02 -2.06962234820E-02 -2.22649622929E-02 -2.39502056625E-02 -2.57602856410E-02 -2.77040871238E-02 -2.97910785395E-02 -3.20313434771E-02 -3.44356130409E-02 -3.70152986893E-02 -3.97825256233E-02 -4.27501661671E-02 -4.59318731221E-02 -4.93421126736E-02 -5.29961963607E-02 -5.69103118740E-02 -6.11015518988E-02 -6.55879405169E-02 -7.03884564816E-02 -7.55230522381E-02 -8.10126683412E-02 -8.68792413035E-02 -9.31457044465E-02 -9.98359800234E-02 -1.06974960567E-01 -1.14588478789E-01 -1.22703262617E-01 -1.31346874279E-01 -1.40547630494E-01 -1.50334500522E-01 -1.60736980209E-01 -1.71784937226E-01 -1.83508424950E-01 -1.95937460669E-01 -2.09101763134E-01 -2.23030446208E-01 -2.37751662037E-01 -2.53292189729E-01 -2.69676963713E-01 -2.86928535299E-01 -3.05066463229E-01 -3.24106625463E-01 -3.44060447853E-01 -3.64934043802E-01 -3.86727258966E-01 -4.09432618397E-01 -4.33034170713E-01 -4.57506228858E-01 -4.82812006798E-01 -5.08902153365E-01 -5.35713190285E-01 -5.63165860735E-01 -5.91163403372E-01 -6.19589769757E-01 -6.48307808981E-01 -6.77157453947E-01 -7.05953947899E-01 -7.34486163880E-01 -7.62515079074E-01 -7.89772477598E-01 -8.15959972944E-01 -8.40748450771E-01 -8.63778053538E-01 -8.84658841284E-01 -9.02972278289E-01 -9.18273712573E-01 -9.30096022123E-01 -9.37954613179E-01 -9.41353954790E-01 -9.39795824197E-01 -9.32789421533E-01 -9.19863469141E-01 -9.00580359075E-01 -8.74552325187E-01 -8.41459501033E-01 -8.01069575901E-01 -7.53258561130E-01 -6.98031942178E-01 -6.35545198818E-01 -5.66122338199E-01 -4.90270713877E-01 -4.08690003051E-01 -3.22272834363E-01 -2.32094232893E-01 -1.39386862339E-01 -4.54991080077E-02 4.81665057870E-02 1.40236016223E-01 2.29467401691E-01 3.14871160345E-01 3.95840074608E-01 4.72273799982E-01 5.44675483757E-01 6.14187103785E-01 6.82518105921E-01 7.51709665975E-01 8.23667687287E-01 8.99397538533E-01 9.77893459382E-01 1.05469421815E+00 1.12024511143E+00 1.15845539444E+00 1.14629021265E+00 1.05601799384E+00 8.63014769162E-01 5.64423754512E-01 2.15013377943E-01 1.50906697944E-02 -7.21267045071E-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 9 Number of nonzero Dij 1 1 2.96240016515E+00 1 2 -1.70889071356E-01 2 2 9.03488741347E-01 3 3 5.89279865176E+00 3 4 3.51369452107E+00 4 4 4.28094412419E+00 5 5 2.76195934988E+01 5 6 -3.07960918322E+01 6 6 3.46912703040E+01 8 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)) -4.65721162531E-01 Q_int 0.00000000000E+00 4.05708439056E-19 1.66417598877E-18 3.84018566058E-18 7.00237512667E-18 1.12234478498E-17 1.65803953795E-17 2.31547313964E-17 3.10327381150E-17 4.03057256882E-17 5.10703052898E-17 6.34286765846E-17 7.74889303352E-17 9.33653669305E-17 1.11178831663E-16 1.31057067622E-16 1.53135087124E-16 1.77555562631E-16 2.04469238174E-16 2.34035362347E-16 2.66422143982E-16 3.01807231686E-16 3.40378218474E-16 3.82333172795E-16 4.27881197326E-16 4.77243016962E-16 5.30651597512E-16 5.88352796702E-16 6.50606049142E-16 7.17685087023E-16 7.89878698384E-16 8.67491524895E-16 9.50844901201E-16 1.04027773797E-15 1.13614745090E-15 1.23883093806E-15 1.34872560809E-15 1.46625046182E-15 1.59184723013E-15 1.72598157090E-15 1.86914432821E-15 2.02185285680E-15 2.18465241537E-15 2.35811763215E-15 2.54285404648E-15 2.73949973032E-15 2.94872699391E-15 3.17124417972E-15 3.40779754945E-15 3.65917326871E-15 3.92619949452E-15 4.20974857087E-15 4.51073933796E-15 4.83013956093E-15 5.16896848421E-15 5.52829951805E-15 5.90926306397E-15 6.31304948626E-15 6.74091223715E-15 7.19417114345E-15 7.67421586303E-15 8.18250951983E-15 8.72059252676E-15 9.29008660581E-15 9.89269901596E-15 1.05302269992E-14 1.12045624560E-14 1.19176968623E-14 1.26717264400E-14 1.34688575941E-14 1.43114126308E-14 1.52018357697E-14 1.61426994668E-14 1.71367110633E-14 1.81867197768E-14 1.92957240530E-14 2.04668792972E-14 2.17035060022E-14 2.30090982977E-14 2.43873329372E-14 2.58420787506E-14 2.73774065816E-14 2.89975997381E-14 3.07071649802E-14 3.25108440739E-14 3.44136259404E-14 3.64207594298E-14 3.85377667526E-14 4.07704576036E-14 4.31249440106E-14 4.56076559492E-14 4.82253577599E-14 5.09851654101E-14 5.38945646443E-14 5.69614300678E-14 6.01940452123E-14 6.36011236330E-14 6.71918310911E-14 7.09758088771E-14 7.49631983329E-14 7.91646666355E-14 8.35914339056E-14 8.82553017103E-14 9.31686830308E-14 9.83446337709E-14 1.03796885885E-13 1.09539882206E-13 1.15588813072E-13 1.21959654820E-13 1.28669210275E-13 1.35735151307E-13 1.43176063577E-13 1.51011493590E-13 1.59261998155E-13 1.67949196389E-13 1.77095824400E-13 1.86725792765E-13 1.96864246974E-13 2.07537630972E-13 2.18773753963E-13 2.30601860649E-13 2.43052705077E-13 2.56158628273E-13 2.69953639867E-13 2.84473503909E-13 2.99755829092E-13 3.15840163606E-13 3.32768094861E-13 3.50583354337E-13 3.69331927807E-13 3.89062171229E-13 4.09824932580E-13 4.31673679949E-13 4.54664636203E-13 4.78856920567E-13 5.04312697474E-13 5.31097333049E-13 5.59279559632E-13 5.88931648743E-13 6.20129592923E-13 6.52953296908E-13 6.87486778621E-13 7.23818380468E-13 7.62040991488E-13 8.02252280899E-13 8.44554943630E-13 8.89056958452E-13 9.35871859359E-13 9.85119020868E-13 1.03692395797E-12 1.09141864145E-12 1.14874182942E-12 1.20903941584E-12 1.27246479692E-12 1.33917925633E-12 1.40935237019E-12 1.48316243278E-12 1.56079690419E-12 1.64245288083E-12 1.72833759015E-12 1.81866891072E-12 1.91367591899E-12 2.01359946411E-12 2.11869277221E-12 2.22922208170E-12 2.34546731121E-12 2.46772276166E-12 2.59629785451E-12 2.73151790777E-12 2.87372495182E-12 3.02327858716E-12 3.18055688606E-12 3.34595734054E-12 3.51989785892E-12 3.70281781351E-12 3.89517914206E-12 4.09746750565E-12 4.31019350603E-12 4.53389396538E-12 4.76913327169E-12 5.01650479316E-12 5.27663236517E-12 5.55017185346E-12 5.83781279755E-12 6.14028013840E-12 6.45833603468E-12 6.79278177224E-12 7.14445977147E-12 7.51425569760E-12 7.90310067928E-12 8.31197364093E-12 8.74190375463E-12 9.19397301789E-12 9.66931896352E-12 1.01691375085E-11 1.06946859490E-11 1.12472861088E-11 1.18283276497E-11 1.24392715509E-11 1.30816537675E-11 1.37570890762E-11 1.44672751187E-11 1.52139966517E-11 1.59991300156E-11 1.68246478320E-11 1.76926239421E-11 1.86052385984E-11 1.95647839224E-11 2.05736696429E-11 2.16344291278E-11 2.27497257253E-11 2.39223594309E-11 2.51552738953E-11 2.64515637926E-11 2.78144825660E-11 2.92474505703E-11 3.07540636325E-11 3.23381020510E-11 3.40035400567E-11 3.57545557588E-11 3.75955416007E-11 3.95311153522E-11 4.15661316654E-11 4.37056942229E-11 4.59551685093E-11 4.83201952371E-11 5.08067044615E-11 5.34209304188E-11 5.61694271255E-11 5.90590847777E-11 6.20971469909E-11 6.52912289240E-11 6.86493363330E-11 7.21798856010E-11 7.58917247960E-11 7.97941558076E-11 8.38969576199E-11 8.82104107767E-11 9.27453231014E-11 9.75130567366E-11 1.02525556569E-10 1.07795380111E-10 1.13335728920E-10 1.19160481618E-10 1.25284228617E-10 1.31722308615E-10 1.38490846966E-10 1.45606796025E-10 1.53087977545E-10 1.60953127268E-10 1.69221941786E-10 1.77915127814E-10 1.87054453983E-10 1.96662805299E-10 2.06764240380E-10 2.17384051642E-10 2.28548828558E-10 2.40286524172E-10 2.52626525017E-10 2.65599724617E-10 2.79238600763E-10 2.93577296747E-10 3.08651706760E-10 3.24499565677E-10 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