Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 13 4 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 3S 3 0 2.00 0.00000000000 1.50000000000 -5.13208006800 3P 3 1 6.00 0.00000000000 1.60000000000 -3.23062196100 4S 4 0 2.00 0.00000000000 1.50000000000 -0.35667188900 3D 3 2 3.00 0.00000000000 1.70000000000 -0.39544493600 0 Version Number V Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 13.00000000000 Z valence -144.38686004900 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 853 Number of points in mesh 4 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 4S 0 2.00 3D 2 3.00 0.00000000000E+00 1.84220909043E-06 3.71590817425E-06 5.62163552895E-06 7.55993863312E-06 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2.33481467889E-10 2.38005252125E-10 2.42571306590E-10 2.47314154104E-10 2.52107288349E-10 2.57042953601E-10 2.62055698404E-10 2.67211624953E-10 2.72465566708E-10 2.77885177900E-10 2.83341219885E-10 2.89007075750E-10 2.94803108505E-10 3.00691593960E-10 3.06785386172E-10 3.12943668903E-10 3.19340955503E-10 3.25873914655E-10 3.32519399146E-10 3.39436613991E-10 3.46444386927E-10 3.53674317255E-10 3.61081636470E-10 3.68697545073E-10 3.76534794120E-10 3.84558563555E-10 3.92861859714E-10 4.01270219610E-10 4.10032497517E-10 4.19083731421E-10 4.28211840353E-10 4.37810093882E-10 4.47602184066E-10 4.57638344497E-10 4.68063623270E-10 4.78830310410E-10 4.89800234134E-10 5.01215141643E-10 5.13037265852E-10 5.25049344336E-10 5.37707158586E-10 5.50557379973E-10 5.63954053250E-10 5.77788564755E-10 5.92073066294E-10 6.06824445325E-10 6.22084384041E-10 6.37957393665E-10 6.54278509881E-10 6.71375970691E-10 6.88786066154E-10 7.07100508530E-10 7.25886048039E-10 7.45556293203E-10 7.65910127849E-10 7.86878816699E-10 8.08790935267E-10 8.31537337720E-10 8.55236076691E-10 8.79693805400E-10 9.05202026906E-10 9.31720120142E-10 9.59378308993E-10 9.87987587301E-10 1.01804949604E-09 1.04890724956E-09 1.08153868902E-09 1.11530158264E-09 1.15027612313E-09 1.18716530366E-09 1.22527449097E-09 1.26522206253E-09 1.30668904894E-09 1.35029531373E-09 1.39550118935E-09 1.44281602957E-09 1.49220870141E-09 1.54410427106E-09 1.59747982374E-09 1.65433631030E-09 1.71316070506E-09 1.77451370941E-09 1.83935491754E-09 1.90627941238E-09 1.97712129092E-09 2.05086267698E-09 2.12788175120E-09 2.20906502037E-09 2.29332216462E-09 2.38245907005E-09 2.47499591677E-09 2.57215345781E-09 2.67459759225E-09 2.78084908348E-09 2.89326535999E-09 3.01056363628E-09 3.13348124806E-09 3.26274353475E-09 3.39813471556E-09 3.53983720393E-09 3.68919217517E-09 3.84526482854E-09 4.00910335870E-09 4.18148970666E-09 4.36190429243E-09 4.55182868018E-09 4.75042281773E-09 4.96014959093E-09 5.17900385736E-09 5.40965839151E-09 5.65171337607E-09 5.90556376589E-09 6.17338512379E-09 6.45314464781E-09 6.74828588887E-09 7.05763927859E-09 7.38349843110E-09 7.72507988657E-09 8.08414455345E-09 8.46261834257E-09 8.85861268736E-09 9.27621266850E-09 9.71494951755E-09 1.01759698113E-08 1.06602360627E-08 1.11703245672E-08 1.17061551831E-08 1.22691441029E-08 1.28619290273E-08 1.34845679788E-08 1.41396769539E-08 1.48286744284E-08 1.55533400877E-08 1.63149540670E-08 1.71173035211E-08 1.79593810241E-08 1.88466185819E-08 1.97792956486E-08 2.07604606819E-08 2.17922695290E-08 2.28786521668E-08 2.40204384608E-08 2.52222001115E-08 2.64863824237E-08 2.78168635878E-08 2.92158876793E-08 3.06878891982E-08 3.22382636165E-08 3.38665939827E-08 3.55832953382E-08 3.73865973893E-08 3.92863643055E-08 4.12835559677E-08 4.33856705674E-08 4.55996202485E-08 4.79269601390E-08 5.03767860552E-08 5.29546268179E-08 5.56679827028E-08 5.85224187321E-08 6.15266947754E-08 6.46901284826E-08 6.80161214311E-08 7.15174407270E-08 7.52030500667E-08 7.90822263717E-08 8.31624302115E-08 8.74589612130E-08 9.19789902548E-08 9.67374648843E-08 1.01743558345E-07 1.07015262403E-07 1.12559932182E-07 1.18397704009E-07 1.24541426196E-07 1.31007397970E-07 1.37812926639E-07 1.44974694971E-07 1.52511657912E-07 1.60447874724E-07 1.68796305951E-07 1.77586340667E-07 1.86835823140E-07 1.96570446664E-07 2.06819226351E-07 2.17602460012E-07 2.28954247456E-07 2.40901294209E-07 2.53476472699E-07 2.66710713631E-07 2.80641610222E-07 2.95303143558E-07 3.10735261806E-07 3.26976280051E-07 3.44073776570E-07 3.62066969528E-07 3.81005419982E-07 4.00940571901E-07 4.21920708552E-07 4.44005483687E-07 4.67247037943E-07 4.91716088226E-07 5.17464714377E-07 5.44568811654E-07 5.73099112205E-07 6.03125108181E-07 6.34731711411E-07 6.67997648140E-07 7.03017277692E-07 7.39869976079E-07 7.78665654300E-07 8.19499042450E-07 8.62479397046E-07 9.07718867248E-07 9.55337208617E-07 1.00546284663E-06 1.05821780392E-06 1.11375707699E-06 1.17220728301E-06 1.23374036471E-06 1.29850314812E-06 1.36667964984E-06 1.43844161816E-06 1.51397764699E-06 1.59349125523E-06 1.67718907509E-06 1.76529723008E-06 1.85803347197E-06 1.95566104150E-06 2.05843392404E-06 2.16660795209E-06 2.28048828647E-06 2.40036774222E-06 2.52655982886E-06 2.65940521844E-06 2.79925756731E-06 2.94647531436E-06 3.10145952000E-06 3.26461962103E-06 3.43638522686E-06 3.61721326646E-06 3.80758983898E-06 4.00800358834E-06 4.21901092903E-06 4.44116409115E-06 4.67504249240E-06 4.92129037737E-06 5.18054085062E-06 5.45352219248E-06 5.74091566855E-06 6.04353435734E-06 6.36215486807E-06 6.69765351232E-06 7.05092071111E-06 7.42289117982E-06 7.81459822577E-06 8.22705852708E-06 8.66140374971E-06 9.11879736198E-06 9.60047931137E-06 1.01077329118E-05 1.06419651040E-05 1.12045769915E-05 1.17971309260E-05 1.24212211125E-05 1.30785437683E-05 1.37708804791E-05 1.45001477238E-05 1.52683064419E-05 1.60774619715E-05 1.69298492881E-05 1.78277875495E-05 1.87737641964E-05 1.97703595139E-05 2.08203478954E-05 2.19266099290E-05 2.30922350981E-05 2.43204261596E-05 2.56146278432E-05 2.69784215423E-05 2.84156430379E-05 2.99302914527E-05 3.15266330461E-05 3.32091391073E-05 3.49825824323E-05 3.68519447034E-05 3.88225358044E-05 4.08999655111E-05 4.30901538613E-05 4.53993287981E-05 4.78341516610E-05 5.04015802832E-05 5.31090547200E-05 5.59643817094E-05 5.89758558717E-05 6.21522411032E-05 6.55028265420E-05 6.90374178971E-05 7.27664346280E-05 7.67008732946E-05 8.08524097956E-05 8.52333741377E-05 8.98568826590E-05 9.47367908496E-05 9.98877838234E-05 1.05325442357E-04 1.11066314244E-04 1.17127879973E-04 1.23528742723E-04 1.30288571834E-04 1.37428322173E-04 1.44970150025E-04 1.52937655399E-04 1.61355777386E-04 1.70251162355E-04 1.79651934882E-04 1.89588147278E-04 2.00091590770E-04 2.11196087851E-04 2.22937745925E-04 2.35354701206E-04 2.48487696032E-04 2.62380083372E-04 2.77077843701E-04 2.92630068149E-04 3.09088949418E-04 3.26510082834E-04 3.44952644318E-04 3.64479723871E-04 3.85158530398E-04 4.07060727040E-04 4.30262618959E-04 4.54845677064E-04 4.80896807720E-04 5.08508582620E-04 5.37779984498E-04 5.68816481828E-04 6.01730833216E-04 6.36643307323E-04 6.73682441413E-04 7.12985643543E-04 7.54699476592E-04 7.98980927887E-04 8.45997626317E-04 8.95928787678E-04 9.48966294087E-04 1.00531522351E-03 1.06519510201E-03 1.12884077561E-03 1.19650389782E-03 1.26845347877E-03 1.34497806381E-03 1.42638623722E-03 1.51300906957E-03 1.60520079758E-03 1.70334139714E-03 1.80783799874E-03 1.91912699890E-03 2.03767642672E-03 2.16398805254E-03 2.29859998602E-03 2.44208954390E-03 2.59507592164E-03 2.75822355192E-03 2.93224523917E-03 3.11790605628E-03 3.31602699251E-03 3.52748919977E-03 3.75323862926E-03 3.99429050069E-03 4.25173494628E-03 4.52674208984E-03 4.82056822084E-03 5.13456219311E-03 5.47017218865E-03 5.82895304555E-03 6.21257398444E-03 6.62282733624E-03 7.06163721084E-03 7.53106899667E-03 8.03334014733E-03 8.57083062452E-03 9.14609487450E-03 9.76187417537E-03 1.04211101157E-02 1.11269587310E-02 1.18828055145E-02 1.26922815164E-02 1.35592806534E-02 1.44879775479E-02 1.54828468109E-02 1.65486834757E-02 1.76906249315E-02 1.89141727654E-02 2.02252176952E-02 2.16300646353E-02 2.31354592039E-02 2.47486157295E-02 2.64772468757E-02 2.83295939702E-02 3.03144592421E-02 3.24412389174E-02 3.47199582040E-02 3.71613068290E-02 3.97766757020E-02 4.25781953887E-02 4.55787744917E-02 4.87921391216E-02 5.22328733267E-02 5.59164578949E-02 5.98593125729E-02 6.40788330564E-02 6.85934315707E-02 7.34225731881E-02 7.85868109473E-02 8.41078190537E-02 9.00084201505E-02 9.63126129021E-02 1.03045587228E-01 1.10233741820E-01 1.17904683557E-01 1.26087228836E-01 1.34811382793E-01 1.44108316430E-01 1.54010318916E-01 1.64550742910E-01 1.75763920260E-01 1.87685065990E-01 2.00350147245E-01 2.13795733080E-01 2.28058803424E-01 2.43176533160E-01 2.59186023998E-01 2.76124005907E-01 2.94026477481E-01 3.12928304981E-01 3.32862752229E-01 3.53860955311E-01 3.75951326168E-01 3.99158878421E-01 4.23504481966E-01 4.49004024085E-01 4.75667489623E-01 5.03497941613E-01 5.32490407987E-01 5.62630666919E-01 5.93893931904E-01 6.26243430912E-01 6.59628892964E-01 6.93984926735E-01 7.29229325378E-01 7.65261272503E-01 8.01959501077E-01 8.39180390528E-01 8.76756048469E-01 9.14492394347E-01 9.52167285068E-01 9.89528732924E-01 1.02629325191E+00 1.06214441919E+00 1.09673169755E+00 1.12966962731E+00 1.16053746014E+00 1.18887936418E+00 1.21420529585E+00 1.23599269502E+00 1.25368911903E+00 1.26671599342E+00 1.27447361217E+00 1.27634757438E+00 1.27171679593E+00 1.25996327353E+00 1.24048371886E+00 1.21270319921E+00 1.17609084820E+00 1.13017768251E+00 1.07457648359E+00 1.00900361042E+00 9.33302510490E-01 8.47468538318E-01 7.51674554797E-01 6.46296543596E-01 5.31938308212E-01 4.09454001223E-01 2.79967016306E-01 1.44883425622E-01 5.89789430050E-03 -1.35010326859E-01 -2.75593928688E-01 -4.13369402743E-01 -5.45667037253E-01 -6.69701751563E-01 -7.82667017868E-01 -8.81853366149E-01 -9.64791664355E-01 -1.02941951967E+00 -1.07426641787E+00 -1.09864964800E+00 -1.10286829059E+00 -1.08837656250E+00 -1.05791049222E+00 -1.01553315839E+00 -9.66553992587E-01 -9.17267100589E-01 -8.74443484929E-01 -8.44503786779E-01 -8.32294638532E-01 -8.39396924525E-01 -8.61913424597E-01 -8.87737343258E-01 -8.93290141300E-01 -8.40771137710E-01 -6.68343299592E-01 -3.84076660116E-01 -1.45637930636E-01 -3.68325882374E-03 9.39285948705E-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 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 -1.90930750339E+00 1 2 -4.93897835480E-01 2 2 -4.93475752407E-01 3 3 1.71575286637E+00 3 4 4.22053954027E+00 4 4 6.83443811054E+00 5 5 1.48935264222E+01 5 6 2.34017824698E+01 6 6 3.62722784560E+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 4 1.10000000000E+00 5 1.10000000000E+00 1 1 0 i j (l(j)) -3.53212961697E-01 Q_int 0.00000000000E+00 -4.46858805149E-11 -1.81811949928E-10 -4.16119289642E-10 -7.52539010705E-10 -1.19619925992E-09 -1.75243247529E-09 -2.42678289951E-09 -3.22501436054E-09 -4.15311832863E-09 -5.21732225945E-09 -6.42409823331E-09 -7.78017190090E-09 -9.29253174610E-09 -1.09684386772E-08 -1.28154359578E-08 -1.48413594891E-08 -1.70543484566E-08 -1.94628563529E-08 -2.20756623902E-08 -2.49018833167E-08 -2.79509856498E-08 -3.12327983417E-08 -3.47575258918E-08 -3.85357619217E-08 -4.25785032296E-08 -4.68971643388E-08 -5.15035925607E-08 -5.64100835867E-08 -6.16293976305E-08 -6.71747761380E-08 -7.30599590849E-08 -7.92992028836E-08 -8.59072989193E-08 -9.28995927372E-08 -1.00292003905E-07 -1.08101046573E-07 -1.16343850755E-07 -1.25038184356E-07 -1.34202475978E-07 -1.43855838518E-07 -1.54018093599E-07 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