Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 20 6 2004 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 10.00000000000 1.50000000000 -0.69693392995 2P 2 1 1.00 10.00000000000 1.53000000000 -0.26855658626 0 Version Number B Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 3.00000000000 Z valence -5.70038942945 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 781 Number of points in mesh 2 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 1.00 0.00000000000E+00 3.06507791728E-06 6.18166854669E-06 9.35063762790E-06 1.25728654505E-05 1.58492470984E-05 1.91806926988E-05 2.25681276746E-05 2.60124930018E-05 2.95147454706E-05 3.30758579515E-05 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2.30223907023E-05 2.39130639015E-05 2.48359207131E-05 2.57922763965E-05 2.67831943191E-05 2.78099280178E-05 2.88736597912E-05 2.99758082508E-05 3.11175679346E-05 3.23004322899E-05 3.35257957690E-05 3.47951041075E-05 3.61099679837E-05 3.74718598614E-05 3.88825790168E-05 4.03436064492E-05 4.18568952245E-05 4.34241323275E-05 4.50473204302E-05 4.67281898548E-05 4.84689917693E-05 5.02715614339E-05 5.21382807771E-05 5.40711930660E-05 5.60726801576E-05 5.81450647796E-05 6.02908670810E-05 6.25125509537E-05 6.48128070041E-05 6.71943253041E-05 6.96598926179E-05 7.22124886656E-05 7.48550219439E-05 7.75906929484E-05 8.04225887169E-05 8.33542349957E-05 8.63888661964E-05 8.95301027585E-05 9.27817560799E-05 9.61473757837E-05 9.96311825067E-05 1.03236922772E-04 1.06969136784E-04 1.10831904467E-04 1.14829842597E-04 1.18967671511E-04 1.23250042227E-04 1.27682046791E-04 1.32268746381E-04 1.37015572969E-04 1.41927969646E-04 1.47011498412E-04 1.52272330047E-04 1.57716293783E-04 1.63349738073E-04 1.69179321421E-04 1.75211570371E-04 1.81453485430E-04 1.87912446881E-04 1.94595613591E-04 2.01510908109E-04 2.08666135691E-04 2.16069617718E-04 2.23729853026E-04 2.31655572932E-04 2.39855966736E-04 2.48340337282E-04 2.57118504959E-04 2.66200464049E-04 2.75596707807E-04 2.85317882308E-04 2.95375122670E-04 3.05780084629E-04 3.16544412298E-04 3.27680587419E-04 3.39201265255E-04 3.51119589628E-04 3.63449207629E-04 3.76204037464E-04 3.89398826398E-04 4.03048405890E-04 4.17168428272E-04 4.31774987539E-04 4.46884519749E-04 4.62514551949E-04 4.78682418891E-04 4.95406834323E-04 5.12706687541E-04 5.30601515496E-04 5.49111774063E-04 5.68258338363E-04 5.88063095450E-04 6.08548305131E-04 6.29737211093E-04 6.51653980614E-04 6.74323215642E-04 6.97770713494E-04 7.22022910996E-04 7.47107361117E-04 7.73052319276E-04 7.99887113000E-04 8.27642206934E-04 8.56348694064E-04 8.86039284288E-04 9.16747227554E-04 9.48507401820E-04 9.81355473998E-04 1.01532851962E-03 1.05046497918E-03 1.08680416855E-03 1.12438740283E-03 1.16325663679E-03 1.20345589936E-03 1.24503037003E-03 1.28802682533E-03 1.33249351764E-03 1.37848073203E-03 1.42604000806E-03 1.47522466604E-03 1.52609026453E-03 1.57869374401E-03 1.63309424270E-03 1.68935295064E-03 1.74753268875E-03 1.80769916672E-03 1.86991955989E-03 1.93426384299E-03 2.00080401167E-03 2.06961471695E-03 2.14077317825E-03 2.21435884622E-03 2.29045441089E-03 2.36914494246E-03 2.45051846145E-03 2.53466617219E-03 2.62168215434E-03 2.71166363195E-03 2.80471136722E-03 2.90092931820E-03 3.00042490306E-03 3.10330941149E-03 3.20969771517E-03 3.31970856932E-03 3.43346470177E-03 3.55109323835E-03 3.67272518800E-03 3.79849635141E-03 3.92854680895E-03 4.06302169724E-03 4.20207062643E-03 4.34584864458E-03 4.49451575894E-03 4.64823749012E-03 4.80718486819E-03 4.97153476604E-03 5.14146985139E-03 5.31717914292E-03 5.49885782548E-03 5.68670780580E-03 5.88093752791E-03 6.08176282627E-03 6.28940640471E-03 6.50409859080E-03 6.72607755842E-03 6.95558927805E-03 7.19288792592E-03 7.43823661965E-03 7.69190666263E-03 7.95417888825E-03 8.22534348271E-03 8.50570005636E-03 8.79555858427E-03 9.09523921868E-03 9.40507274609E-03 9.72540118675E-03 1.00565776778E-02 1.03989675269E-02 1.07529478436E-02 1.11189083938E-02 1.14972521353E-02 1.18883950461E-02 1.22927671289E-02 1.27108129083E-02 1.31429909117E-02 1.35897758277E-02 1.40516573007E-02 1.45291414765E-02 1.50227513603E-02 1.55330268965E-02 1.60605262716E-02 1.66058255736E-02 1.71695203006E-02 1.77522253546E-02 1.83545757693E-02 1.89772276539E-02 1.96208583398E-02 2.02861676568E-02 2.09738780058E-02 2.16847355980E-02 2.24195109939E-02 2.31789996733E-02 2.39640231655E-02 2.47754296645E-02 2.56140947309E-02 2.64809224848E-02 2.73768460713E-02 2.83028289351E-02 2.92598653140E-02 3.02489816368E-02 3.12712372272E-02 3.23277251681E-02 3.34195736316E-02 3.45479468292E-02 3.57140456123E-02 3.69191095670E-02 3.81644170664E-02 3.94512868697E-02 4.07810795160E-02 4.21551982165E-02 4.35750899415E-02 4.50422470452E-02 4.65582083921E-02 4.81245603096E-02 4.97429385657E-02 5.14150291690E-02 5.31425697432E-02 5.49273514949E-02 5.67712198601E-02 5.86760762763E-02 6.06438800323E-02 6.26766490219E-02 6.47764615632E-02 6.69454581063E-02 6.91858424722E-02 7.14998833943E-02 7.38899163122E-02 7.63583447101E-02 7.89076415746E-02 8.15403513539E-02 8.42590910208E-02 8.70665522243E-02 8.99655020822E-02 9.29587855788E-02 9.60493261056E-02 9.92401282611E-02 1.02534277752E-01 1.05934944229E-01 1.09445381874E-01 1.13068931030E-01 1.16809019453E-01 1.20669163629E-01 1.24652969710E-01 1.28764135025E-01 1.33006448581E-01 1.37383792365E-01 1.41900141836E-01 1.46559566823E-01 1.51366231741E-01 1.56324396294E-01 1.61438415594E-01 1.66712739592E-01 1.72151913909E-01 1.77760578434E-01 1.83543467123E-01 1.89505407128E-01 1.95651317057E-01 2.01986206011E-01 2.08515171124E-01 2.15243395799E-01 2.22176146539E-01 2.29318769799E-01 2.36676689195E-01 2.44255399989E-01 2.52060465699E-01 2.60097511980E-01 2.68372221133E-01 2.76890325467E-01 2.85657599497E-01 2.94679852633E-01 3.03962919371E-01 3.13512650044E-01 3.23334899582E-01 3.33435515857E-01 3.43820326391E-01 3.54495124836E-01 3.65465654792E-01 3.76737593761E-01 3.88316534361E-01 4.00207965550E-01 4.12417250305E-01 4.24949603759E-01 4.37810068172E-01 4.51003485613E-01 4.64534470880E-01 4.78407379423E-01 4.92626275538E-01 5.07194896360E-01 5.22116615088E-01 5.37394399832E-01 5.53030771529E-01 5.69027757978E-01 5.85386844845E-01 6.02108924676E-01 6.19194241096E-01 6.36642331381E-01 6.54451964065E-01 6.72621074341E-01 6.91146694253E-01 7.10024880423E-01 7.29250637425E-01 7.48817836386E-01 7.68719130768E-01 7.88945866557E-01 8.09487989828E-01 8.30333947878E-01 8.51470588285E-01 8.72883051927E-01 8.94554662299E-01 9.16466810772E-01 9.38598837324E-01 9.60927907170E-01 9.83428884093E-01 1.00607419896E+00 1.02883371651E+00 1.05167459723E+00 1.07456115830E+00 1.09745473113E+00 1.12031351812E+00 1.14309244813E+00 1.16574303222E+00 1.18821321909E+00 1.21044725440E+00 1.23238554047E+00 1.25396450224E+00 1.27511645776E+00 1.29576949677E+00 1.31584736746E+00 1.33526937585E+00 1.35395029664E+00 1.37180030219E+00 1.38872490820E+00 1.40462494212E+00 1.41939653629E+00 1.43293114923E+00 1.44511561995E+00 1.45583225807E+00 1.46495897655E+00 1.47236946903E+00 1.47793344041E+00 1.48151689359E+00 1.48298248108E+00 1.48218992565E+00 1.47899652004E+00 1.47325770999E+00 1.46482777258E+00 1.45356059473E+00 1.43931056390E+00 1.42193357936E+00 1.40128819478E+00 1.37723690291E+00 1.34964757437E+00 1.31839506154E+00 1.28336298330E+00 1.24444569947E+00 1.20155049607E+00 1.15459998882E+00 1.10353476942E+00 1.04831630426E+00 9.88930110628E-01 9.25389224273E-01 8.57737985262E-01 7.86056159622E-01 7.10463426723E-01 6.31124255491E-01 5.48253202158E-01 4.62120661381E-01 3.73059106784E-01 2.81469863578E-01 1.87830455890E-01 9.27025837901E-02 -3.25921727890E-03 -9.92981642078E-02 -1.94544995124E-01 -2.88006829631E-01 -3.78555037497E-01 -4.64912004982E-01 -5.45636692407E-01 -6.19108853190E-01 -6.83511781934E-01 -7.36813444854E-01 -7.76745839695E-01 -8.01013861856E-01 -8.20358572762E-01 -8.34996585395E-01 -8.44365910266E-01 -8.47981716007E-01 -8.45472817705E-01 -8.36592788676E-01 -8.21214884636E-01 -7.99318408847E-01 -7.70979735583E-01 -7.36371384554E-01 -6.95768976985E-01 -6.49563506607E-01 -5.98273545035E-01 -5.42559095338E-01 -4.83232040569E-01 -4.21269573985E-01 -3.57823268040E-01 -2.94232485351E-01 -2.32031298316E-01 -1.72959902105E-01 -1.18966548728E-01 -7.22131663163E-02 -3.50712727641E-02 -1.00886566484E-02 -2.49642950071E-04 3.13247504849E-05 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 6 Number of nonzero Dij 1 1 -6.94246136620E+00 1 2 8.26918894617E+00 2 2 -3.86749747190E+00 3 3 2.45537667370E+00 3 4 -7.39931664520E+00 4 4 2.18358529549E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.10000000000E+00 2 1.10000000000E+00 3 1.10000000000E+00 1 1 0 i j (l(j)) -8.69647940554E-01 Q_int 0.00000000000E+00 -1.93273148847E-10 -7.86140035405E-10 -1.79875054033E-09 -3.25204854255E-09 -5.16780069765E-09 -7.56862622308E-09 -1.04780277248E-08 -1.39204231014E-08 -1.79211785619E-08 -2.25066427975E-08 -2.77041823440E-08 -3.35422181792E-08 -4.00502635944E-08 -4.72589633866E-08 -5.52001344150E-08 -6.39068075694E-08 -7.34132711984E-08 -8.37551160483E-08 -9.49692817641E-08 -1.07094105006E-07 -1.20169369238E-07 -1.34236356243E-07 -1.49337899428E-07 -1.65518438975E-07 -1.82824078911E-07 -2.01302646148E-07 -2.21003751572E-07 -2.41978853252E-07 -2.64281321829E-07 -2.87966508178E-07 -3.13091813398E-07 -3.39716761241E-07 -3.67903073025E-07 -3.97714745150E-07 -4.29218129288E-07 -4.62482015342E-07 -4.97577717271E-07 -5.34579161875E-07 -5.73562980647E-07 -6.14608604789E-07 -6.57798363512E-07 -7.03217585717E-07 -7.50954705185E-07 -8.01101369392E-07 -8.53752552067E-07 -9.09006669636E-07 -9.66965701663E-07 -1.02773531545E-06 -1.09142499490E-06 -1.15814817385E-06 -1.22802237398E-06 -1.30116934739E-06 -1.37771522423E-06 -1.45779066525E-06 -1.54153101968E-06 -1.62907648851E-06 -1.72057229339E-06 -1.81616885128E-06 -1.91602195517E-06 -2.02029296094E-06 -2.12914898070E-06 -2.24276308266E-06 -2.36131449793E-06 -2.48498883446E-06 -2.61397829816E-06 -2.74848192175E-06 -2.88870580138E-06 -3.03486334139E-06 -3.18717550739E-06 -3.34587108813E-06 -3.51118696621E-06 -3.68336839813E-06 -3.86266930392E-06 -4.04935256670E-06 -4.24369034241E-06 -4.44596438026E-06 -4.65646635405E-06 -4.87549820487E-06 -5.10337249550E-06 -5.34041277693E-06 -5.58695396742E-06 -5.84334274456E-06 -6.10993795061E-06 -6.38711101183E-06 -6.67524637208E-06 -6.97474194121E-06 -7.28600955881E-06 -7.60947547377E-06 -7.94558084028E-06 -8.29478223067E-06 -8.65755216581E-06 -9.03437966369E-06 -9.42577080658E-06 -9.83224932765E-06 -1.02543572176E-05 -1.06926553520E-05 -1.11477241400E-05 -1.16201641950E-05 -1.21105970287E-05 -1.26196657683E-05 -1.31480358984E-05 -1.36963960281E-05 -1.42654586846E-05 -1.48559611332E-05 -1.54686662257E-05 -1.61043632780E-05 -1.67638689766E-05 -1.74480283176E-05 -1.81577155756E-05 -1.88938353077E-05 -1.96573233906E-05 -2.04491480925E-05 -2.12703111832E-05 -2.21218490804E-05 -2.30048340358E-05 -2.39203753615E-05 -2.48696206982E-05 -2.58537573263E-05 -2.68740135220E-05 -2.79316599592E-05 -2.90280111596E-05 -3.01644269916E-05 -3.13423142208E-05 -3.25631281125E-05 -3.38283740899E-05 -3.51396094471E-05 -3.64984451221E-05 -3.79065475289E-05 -3.93656404523E-05 -4.08775070076E-05 -4.24439916661E-05 -4.40670023500E-05 -4.57485125989E-05 -4.74905638090E-05 -4.92952675494E-05 -5.11648079566E-05 -5.31014442105E-05 -5.51075130948E-05 -5.71854316442E-05 -5.93376998817E-05 -6.15669036488E-05 -6.38757175321E-05 -6.62669078893E-05 -6.87433359780E-05 -7.13079611904E-05 -7.39638443991E-05 -7.67141514149E-05 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