Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 3 2 2014 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.40000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.50000000000 -6.43448347900 4P 4 1 6.00 0.00000000000 1.60000000000 -4.22274109500 4D 4 2 6.00 0.00000000000 1.75000000000 -1.13204637100 5S 5 0 1.00 0.00000000000 1.50000000000 -0.86538490900 5P 5 1 0.00 0.00000000000 1.60000000000 -0.51461442100 0 Version Number Ru Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 16.00000000000 Z valence -192.83634967900 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 967 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 6.00 5S 0 1.00 5P 1 0.00 0.00000000000E+00 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1.72348394360E-05 1.81201703770E-05 1.90509398089E-05 2.00294776999E-05 2.10582337092E-05 2.21397839115E-05 2.32768342158E-05 2.44722321171E-05 2.57289681472E-05 2.70501877305E-05 2.84391975806E-05 2.98994729108E-05 3.14346668339E-05 3.30486207449E-05 3.47453722611E-05 3.65291649211E-05 3.84044607666E-05 4.03759501642E-05 4.24485629417E-05 4.46274819413E-05 4.69181556517E-05 4.93263099508E-05 5.18579669018E-05 5.45194528639E-05 5.73174217019E-05 6.02588651604E-05 6.33511341645E-05 6.66019557063E-05 7.00194515355E-05 7.36121599731E-05 7.73890544227E-05 8.13595697738E-05 8.55336207938E-05 8.99216323736E-05 9.45345587474E-05 9.93839172425E-05 1.04481814527E-04 1.09840972721E-04 1.15474767378E-04 1.21397256718E-04 1.27623216925E-04 1.34168179920E-04 1.41048469905E-04 1.48281248250E-04 1.55884547431E-04 1.63877326016E-04 1.72279507240E-04 1.81112034224E-04 1.90396916309E-04 2.00157287352E-04 2.10417463405E-04 2.21202996276E-04 2.32540748887E-04 2.44458945089E-04 2.56987254947E-04 2.70156857172E-04 2.84000522873E-04 2.98552688777E-04 3.13849550523E-04 3.29929142437E-04 3.46831442760E-04 3.64598456671E-04 3.83274333750E-04 4.02905467126E-04 4.23540610336E-04 4.45230997088E-04 4.68030464946E-04 4.91995587770E-04 5.17185815629E-04 5.43663616378E-04 5.71494629270E-04 6.00747829642E-04 6.31495686736E-04 6.63814349063E-04 6.97783829089E-04 7.33488185382E-04 7.71015747186E-04 8.10459306698E-04 8.51916358006E-04 8.95489331217E-04 9.41285826877E-04 9.89418896701E-04 1.04000729456E-03 1.09317577805E-03 1.14905539405E-03 1.20778381102E-03 1.26950562533E-03 1.33437272718E-03 1.40254465414E-03 1.47418896521E-03 1.54948166160E-03 1.62860756530E-03 1.71176080443E-03 1.79914523541E-03 1.89097493747E-03 1.98747472227E-03 2.08888065131E-03 2.19544059913E-03 2.30741482349E-03 2.42507658876E-03 2.54871277378E-03 2.67862457724E-03 2.81512817844E-03 2.95855548979E-03 3.10925491487E-03 3.26759214742E-03 3.43395100906E-03 3.60873432517E-03 3.79236485156E-03 3.98528619972E-03 4.18796388896E-03 4.40088635198E-03 4.62456603816E-03 4.85954058935E-03 5.10637397011E-03 5.36565779706E-03 5.63801256819E-03 5.92408907852E-03 6.22456979501E-03 6.54017038641E-03 6.87164121705E-03 7.21976900988E-03 7.58537847167E-03 7.96933410270E-03 8.37254196190E-03 8.79595161230E-03 9.24055806392E-03 9.70740384009E-03 1.01975811471E-02 1.07122340092E-02 1.12525607023E-02 1.18198160237E-02 1.24153138893E-02 1.30404298226E-02 1.36966037186E-02 1.43853425267E-02 1.51082232093E-02 1.58668956376E-02 1.66630857126E-02 1.74985985085E-02 1.83753215739E-02 1.92952282704E-02 2.02603812866E-02 2.12729362369E-02 2.23351452527E-02 2.34493608956E-02 2.46180399320E-02 2.58437473485E-02 2.71291604350E-02 2.84770728979E-02 2.98903991137E-02 3.13721784759E-02 3.29255796681E-02 3.45539052446E-02 3.62605959723E-02 3.80492354914E-02 3.99235547434E-02 4.18874366060E-02 4.39449204571E-02 4.61002066138E-02 4.83576609447E-02 5.07218191548E-02 5.31973912118E-02 5.57892654477E-02 5.85025126837E-02 6.13423899542E-02 6.43143442736E-02 6.74240157981E-02 7.06772409895E-02 7.40800551179E-02 7.76386945871E-02 8.13595985081E-02 8.52494099835E-02 8.93149764920E-02 9.35633496987E-02 9.80017845694E-02 1.02637737176E-01 1.07478862068E-01 1.12533008034E-01 1.17808212918E-01 1.23312696958E-01 1.29054854661E-01 1.35043245015E-01 1.41286579930E-01 1.47793710605E-01 1.54573611922E-01 1.61635364236E-01 1.68988132854E-01 1.76641144645E-01 1.84603661528E-01 1.92884950979E-01 2.01494252779E-01 2.10440742180E-01 2.19733488860E-01 2.29381411759E-01 2.39393228961E-01 2.49777402963E-01 2.60542080216E-01 2.71695025636E-01 2.83243550375E-01 2.95194434017E-01 3.07553839554E-01 3.20327221550E-01 3.33519226901E-01 3.47133587766E-01 3.61173006453E-01 3.75639031901E-01 3.90531927390E-01 4.05850529155E-01 4.21592096011E-01 4.37752149028E-01 4.54324302055E-01 4.71300082070E-01 4.88668739964E-01 5.06417051531E-01 5.24529108750E-01 5.42986101784E-01 5.61766091992E-01 5.80843776400E-01 6.00190244328E-01 6.19772727353E-01 6.39554342913E-01 6.59493833931E-01 6.79545304745E-01 6.99657956553E-01 7.19775823057E-01 7.39837510101E-01 7.59775941039E-01 7.79518111927E-01 7.98984859416E-01 8.18090646107E-01 8.36743367230E-01 8.54844184542E-01 8.72287392042E-01 8.88960320505E-01 9.04743287060E-01 9.19509596877E-01 9.33125605452E-01 9.45450848983E-01 9.56338252398E-01 9.65634424160E-01 9.73180047674E-01 9.78810379570E-01 9.82355865662E-01 9.83642884774E-01 9.82494632096E-01 9.78732151802E-01 9.72175530386E-01 9.62645260032E-01 9.49963781309E-01 9.33957213672E-01 9.14457280018E-01 8.91303430685E-01 8.64345169145E-01 8.33444579992E-01 7.98479055548E-01 7.59344214160E-01 7.15956999543E-01 6.68258943457E-01 6.16219571191E-01 5.59839919995E-01 4.99156135901E-01 4.34243104684E-01 3.65218065517E-01 2.92244145805E-01 2.15533746057E-01 1.35351693368E-01 5.20180710750E-02 -3.40893793348E-02 -1.22533398861E-01 -2.12816020897E-01 -3.04378188363E-01 -3.96600325657E-01 -4.88804024842E-01 -5.80255011600E-01 -6.70167565936E-01 -7.57710575529E-01 -8.42015403162E-01 -9.22185748219E-01 -9.97309676659E-01 -1.06647398584E+00 -1.12878105316E+00 -1.18336829835E+00 -1.22943035820E+00 -1.26624403798E+00 -1.29319605583E+00 -1.30981354489E+00 -1.31579721206E+00 -1.31105698561E+00 -1.29574990868E+00 -1.27031996850E+00 -1.23553949600E+00 -1.19255175100E+00 -1.14291435203E+00 -1.08864336062E+00 -1.03225816082E+00 -9.76827878348E-01 -9.30270593526E-01 -8.79585179845E-01 -8.25877984545E-01 -7.68665421469E-01 -7.07079306075E-01 -6.39889727951E-01 -5.65630108811E-01 -4.82901237058E-01 -3.90948038358E-01 -2.90675732065E-01 -1.86322104179E-01 -8.79814758485E-02 -1.68054925093E-02 1.08806760661E-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 9 Number of nonzero Dij 1 1 1.39860425201E+00 1 2 2.32366835866E+00 2 2 -1.99064986909E+00 3 3 8.84687653625E+00 3 4 7.40869822926E+00 4 4 8.22173278948E+00 5 5 3.79484740849E+01 5 6 1.71889747441E+01 6 6 8.32829433640E+00 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.30000000000E+00 2 1.30000000000E+00 3 1.30000000000E+00 4 1.30000000000E+00 5 1.30000000000E+00 1 1 0 i j (l(j)) -5.02391965813E-01 Q_int 0.00000000000E+00 -1.22289621691E-12 -4.97413986943E-12 -1.13812251973E-11 -2.05766703031E-11 -3.26981992414E-11 -4.78889304794E-11 -6.62975719464E-11 -8.80786228993E-11 -1.13392582840E-10 -1.42406167726E-10 -1.75292533724E-10 -2.12231508767E-10 -2.53409832185E-10 -2.99021402682E-10 -3.49267534954E-10 -4.04357225229E-10 -4.64507426057E-10 -5.29943330651E-10 -6.00898667112E-10 -6.77616002881E-10 -7.60347059757E-10 -8.49353039863E-10 -9.44904962915E-10 -1.04728401519E-09 -1.15678191062E-09 -1.27370126433E-09 -1.39835597924E-09 -1.53107164591E-09 -1.67218595639E-09 -1.82204913222E-09 -1.98102436739E-09 -2.14948828654E-09 -2.32783141901E-09 -2.51645868928E-09 -2.71578992437E-09 -2.92626037878E-09 -3.14832127746E-09 -3.38244037765E-09 -3.62910255004E-09 -3.88881037997E-09 -4.16208478939E-09 -4.44946568026E-09 -4.75151260009E-09 -5.06880543050E-09 -5.40194509939E-09 -5.75155431767E-09 -6.11827834146E-09 -6.50278576033E-09 -6.90576931283E-09 -7.32794673000E-09 -7.77006160790E-09 -8.23288431015E-09 -8.71721290151E-09 -9.22387411348E-09 -9.75372434319E-09 -1.03076506865E-08 -1.08865720065E-08 -1.14914400393E-08 -1.21232405365E-08 -1.27829944484E-08 -1.34717591468E-08 -1.41906296900E-08 -1.49407401311E-08 -1.57232648718E-08 -1.65394200614E-08 -1.73904650452E-08 -1.82777038612E-08 -1.92024867890E-08 -2.01662119515E-08 -2.11703269713E-08 -2.22163306839E-08 -2.33057749099E-08 -2.44402662874E-08 -2.56214681674E-08 -2.68511025738E-08 -2.81309522311E-08 -2.94628626606E-08 -3.08487443489E-08 -3.22905749907E-08 -3.37904018077E-08 -3.53503439472E-08 -3.69725949625E-08 -3.86594253788E-08 -4.04131853453E-08 -4.22363073796E-08 -4.41313092050E-08 -4.61007966843E-08 -4.81474668552E-08 -5.02741110678E-08 -5.24836182308E-08 -5.47789781668E-08 -5.71632850840E-08 -5.96397411650E-08 -6.22116602788E-08 -6.48824718194E-08 -6.76557246752E-08 -7.05350913339E-08 -7.35243721280E-08 -7.66274996239E-08 -7.98485431622E-08 -8.31917135517E-08 -8.66613679243E-08 -9.02620147546E-08 -9.39983190515E-08 -9.78751077265E-08 -1.01897375145E-07 -1.06070288865E-07 -1.10399195578E-07 -1.14889627242E-07 -1.19547307431E-07 -1.24378157901E-07 -1.29388305375E-07 -1.34584088563E-07 -1.39972065419E-07 -1.45559020649E-07 -1.51351973466E-07 -1.57358185622E-07 -1.63585169702E-07 -1.70040697706E-07 -1.76732809922E-07 -1.83669824101E-07 -1.90860344946E-07 -1.98313273923E-07 -2.06037819401E-07 -2.14043507147E-07 -2.22340191171E-07 -2.30938064943E-07 -2.39847672986E-07 -2.49079922875E-07 -2.58646097634E-07 -2.68557868558E-07 -2.78827308472E-07 -2.89466905441E-07 -3.00489576945E-07 -3.11908684539E-07 -3.23738049008E-07 -3.35991966037E-07 -3.48685222423E-07 -3.61833112824E-07 -3.75451457088E-07 -3.89556618170E-07 -4.04165520654E-07 -4.19295669906E-07 -4.34965171885E-07 -4.51192753614E-07 -4.67997784362E-07 -4.85400297533E-07 -5.03421013309E-07 -5.22081362057E-07 -5.41403508532E-07 -5.61410376906E-07 -5.82125676642E-07 -6.03573929254E-07 -6.25780495970E-07 -6.48771606339E-07 -6.72574387811E-07 -6.97216896316E-07 -7.22728147889E-07 -7.49138151365E-07 -7.76477942189E-07 -8.04779617366E-07 -8.34076371610E-07 -8.64402534713E-07 -8.95793610184E-07 -9.28286315204E-07 -9.61918621936E-07 -9.96729800236E-07 -1.03276046182E-06 -1.07005260592E-06 -1.10864966652E-06 -1.14859656115E-06 -1.18993974135E-06 -1.23272724491E-06 -1.27700874980E-06 -1.32283562995E-06 -1.37026101296E-06 -1.41933983976E-06 -1.47012892625E-06 -1.52268702708E-06 -1.57707490160E-06 -1.63335538200E-06 -1.69159344383E-06 -1.75185627884E-06 -1.81421337036E-06 -1.87873657117E-06 -1.94550018413E-06 -2.01458104538E-06 -2.08605861051E-06 -2.16001504358E-06 -2.23653530918E-06 -2.31570726764E-06 -2.39762177340E-06 -2.48237277681E-06 -2.57005742931E-06 -2.66077619221E-06 -2.75463294921E-06 -2.85173512261E-06 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