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 -6.43022964900 4P 4 1 6.00 0.00000000000 1.60000000000 -4.22016215800 4D 4 2 6.00 0.00000000000 1.75000000000 -1.13338929900 5S 5 0 1.00 0.00000000000 1.50000000000 -0.86793119300 5P 5 1 0.00 0.00000000000 1.60000000000 -0.51189874200 0 Version Number Ru Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 16.00000000000 Z valence -192.75463406100 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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1.72416235645E-05 1.81273030013E-05 1.90584389230E-05 2.00373612658E-05 2.10665225947E-05 2.21484976462E-05 2.32859960681E-05 2.44818635181E-05 2.57390941148E-05 2.70608335104E-05 2.84503897991E-05 2.99112389598E-05 3.14470372026E-05 3.30616255398E-05 3.47590439367E-05 3.65435382695E-05 3.84195716164E-05 4.03918359383E-05 4.24652632307E-05 4.46450387548E-05 4.69366127938E-05 4.93457144095E-05 5.18783646231E-05 5.45408978774E-05 5.73399651448E-05 6.02825643754E-05 6.33760486819E-05 6.66281461554E-05 7.00469855784E-05 7.36411032730E-05 7.74194819428E-05 8.13915555934E-05 8.55672455613E-05 8.99569790899E-05 9.45717160298E-05 9.94229783043E-05 1.04522874394E-04 1.09884136142E-04 1.15520140378E-04 1.21444951604E-04 1.27673354312E-04 1.34220882486E-04 1.41103870230E-04 1.48339482396E-04 1.55945761567E-04 1.63941671531E-04 1.72347143764E-04 1.81183129573E-04 1.90471647089E-04 2.00235839607E-04 2.10500029926E-04 2.21289784059E-04 2.32631971162E-04 2.44554828562E-04 2.57088036869E-04 2.70262787369E-04 2.84111862245E-04 2.98669713525E-04 3.13972549361E-04 3.30058419603E-04 3.46967316421E-04 3.64741263454E-04 3.83424424968E-04 4.03063213358E-04 4.23706398659E-04 4.45405238075E-04 4.68213584656E-04 4.92188039584E-04 5.17388069202E-04 5.43876170607E-04 5.71718006180E-04 6.00982574697E-04 6.31742376452E-04 6.64073590832E-04 6.98056249031E-04 7.33774459545E-04 7.71316567682E-04 8.10775409938E-04 8.52248517142E-04 8.95838351098E-04 9.41652561853E-04 9.89804234896E-04 1.04041217505E-03 1.09360117885E-03 1.14950235295E-03 1.20825340454E-03 1.26999899294E-03 1.33489105736E-03 1.40308920130E-03 1.47476103844E-03 1.55008263771E-03 1.62923889077E-03 1.71242399204E-03 1.79984187459E-03 1.89170669512E-03 1.98824334544E-03 2.08968797426E-03 2.19628854221E-03 2.30830540354E-03 2.42601191285E-03 2.54969506360E-03 2.67965614860E-03 2.81621146380E-03 2.95969304170E-03 3.11044939954E-03 3.26884636242E-03 3.43526788848E-03 3.61011693964E-03 3.79381640750E-03 3.98681007056E-03 4.18956359879E-03 4.40256558205E-03 4.62632865854E-03 4.86139063063E-03 5.10831566645E-03 5.36769556250E-03 5.64015103571E-03 5.92633307219E-03 6.22692437673E-03 6.54264083859E-03 6.87423305382E-03 7.22248800841E-03 7.58823064816E-03 7.97232575169E-03 8.37567964917E-03 8.79924218486E-03 9.24400868361E-03 9.71102195627E-03 1.02013745316E-02 1.07162107806E-02 1.12567292905E-02 1.18241852361E-02 1.24198928770E-02 1.30452281227E-02 1.37016312424E-02 1.43906095877E-02 1.51137405278E-02 1.58726743389E-02 1.66691373622E-02 1.75049351009E-02 1.83819555453E-02 1.93021725226E-02 2.02676491717E-02 2.12805415806E-02 2.23431023539E-02 2.34576845342E-02 2.46267453670E-02 2.58528503284E-02 2.71386771860E-02 2.84870201369E-02 2.99007940381E-02 3.13830387294E-02 3.29369233909E-02 3.45657510091E-02 3.62729627791E-02 3.80621427597E-02 3.99370222752E-02 4.19014845672E-02 4.39595693231E-02 4.61154771537E-02 4.83735741454E-02 5.07383961912E-02 5.32146533585E-02 5.58072340309E-02 5.85212089756E-02 6.13618350962E-02 6.43345591632E-02 6.74450209832E-02 7.06990564988E-02 7.41027003804E-02 7.76621881890E-02 8.13839580844E-02 8.52746519530E-02 8.93411158750E-02 9.35903998688E-02 9.80297569382E-02 1.02666640943E-01 1.07508703888E-01 1.12563791594E-01 1.17839938623E-01 1.23345361448E-01 1.29088450332E-01 1.35077759548E-01 1.41321995658E-01 1.47830003959E-01 1.54610752715E-01 1.61673314984E-01 1.69026847933E-01 1.76680569492E-01 1.84643731642E-01 1.92925591017E-01 2.01535375360E-01 2.10482246835E-01 2.19775260676E-01 2.29423320083E-01 2.39435125913E-01 2.49819121879E-01 2.60583434010E-01 2.71735804900E-01 2.83283521581E-01 2.95233337389E-01 3.07591386843E-01 3.20363093801E-01 3.33553071893E-01 3.47165017348E-01 3.61201593853E-01 3.75664308640E-01 3.90553380205E-01 4.05867596727E-01 4.21604165412E-01 4.37758552142E-01 4.54324311693E-01 4.71292908003E-01 4.88653524754E-01 5.06392866144E-01 5.24494948135E-01 5.42940880162E-01 5.61708638135E-01 5.80772828684E-01 6.00104445789E-01 6.19670620581E-01 6.39434364945E-01 6.59354311164E-01 6.79384447799E-01 6.99473855295E-01 7.19566441660E-01 7.39600682412E-01 7.59509366096E-01 7.79219349906E-01 7.98651327895E-01 8.17719616961E-01 8.36331964132E-01 8.54389381091E-01 8.71786011020E-01 8.88409033918E-01 9.04138617501E-01 9.18847920204E-01 9.32403155056E-01 9.44663721666E-01 9.55482416434E-01 9.64705729253E-01 9.72174237568E-01 9.77723107202E-01 9.81182711301E-01 9.82379377297E-01 9.81136273785E-01 9.77274446860E-01 9.70614017529E-01 9.60975549314E-01 9.48181595585E-01 9.32058434844E-01 9.12438000354E-01 8.89160009390E-01 8.62074294307E-01 8.31043336235E-01 7.95944996960E-01 7.56675443276E-01 7.13152251292E-01 6.65317674888E-01 6.13142055850E-01 5.56627346984E-01 4.95810712949E-01 4.30768164114E-01 3.61618172738E-01 2.88525208484E-01 2.11703122946E-01 1.31418300869E-01 4.79924853500E-02 -3.81948267006E-02 -1.26704535055E-01 -2.17036758891E-01 -3.08630470158E-01 -4.00864086835E-01 -4.93057184434E-01 -5.84473493441E-01 -6.74325357300E-01 -7.61779830213E-01 -8.45966596938E-01 -9.25987895150E-01 -1.00093061636E+00 -1.06988075218E+00 -1.13194033655E+00 -1.18624701454E+00 -1.23199633798E+00 -1.26846685288E+00 -1.29504799657E+00 -1.31127076960E+00 -1.31684108211E+00 -1.31167560723E+00 -1.29593989746E+00 -1.27008845310E+00 -1.23490637385E+00 -1.19155220561E+00 -1.14160163369E+00 -1.08709182408E+00 -1.03056654025E+00 -9.75122762743E-01 -9.28690319407E-01 -8.78174586636E-01 -8.24674494282E-01 -7.67694660300E-01 -7.06353104056E-01 -6.39404403801E-01 -5.65365460283E-01 -4.82820507489E-01 -3.90999724268E-01 -2.90797903861E-01 -1.86450921834E-01 -8.80645669012E-02 -1.68320546654E-02 1.09243562190E-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 1.41870581451E+00 1 2 2.33394829875E+00 2 2 -2.00851355607E+00 3 3 8.94759426332E+00 3 4 7.44636466756E+00 4 4 8.21393691271E+00 5 5 3.82504263770E+01 5 6 1.72210315828E+01 6 6 8.29670742409E+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)) -5.01432252792E-01 Q_int 0.00000000000E+00 -1.22130357648E-12 -4.96766179209E-12 -1.13664028443E-11 -2.05498722505E-11 -3.26556147003E-11 -4.78265622704E-11 -6.62112292198E-11 -8.79639135936E-11 -1.13244905867E-10 -1.42220704874E-10 -1.75064241271E-10 -2.11955108793E-10 -2.53079803570E-10 -2.98631971781E-10 -3.48812665939E-10 -4.03830610086E-10 -4.63902474224E-10 -5.29253158285E-10 -6.00116085974E-10 -6.76733508824E-10 -7.59356820804E-10 -8.48246883859E-10 -9.43674364743E-10 -1.04592008353E-09 -1.15527537424E-09 -1.27204245788E-09 -1.39653482856E-09 -1.52907765282E-09 -1.67000818290E-09 -1.81967618423E-09 -1.97844437781E-09 -2.14668889776E-09 -2.32479976482E-09 -2.51318137612E-09 -2.71225301194E-09 -2.92244935988E-09 -3.14422105727E-09 -3.37803525216E-09 -3.62437618375E-09 -3.88374578286E-09 -4.15666429301E-09 -4.44367091301E-09 -4.74532446166E-09 -5.06220406535E-09 -5.39490986936E-09 -5.74406377364E-09 -6.11031019393E-09 -6.49431684908E-09 -6.89677557544E-09 -7.31840316931E-09 -7.75994225834E-09 -8.22216220287E-09 -8.70586002827E-09 -9.21186138937E-09 -9.74102156796E-09 -1.02942265046E-08 -1.08723938657E-08 -1.14764741478E-08 -1.21074518189E-08 -1.27663464995E-08 -1.34542141843E-08 -1.41721485055E-08 -1.49212820393E-08 -1.57027876579E-08 -1.65178799268E-08 -1.73678165511E-08 -1.82538998705E-08 -1.91774784061E-08 -2.01399484599E-08 -2.11427557692E-08 -2.21873972175E-08 -2.32754226045E-08 -2.44084364757E-08 -2.55881000159E-08 -2.68161330064E-08 -2.80943158499E-08 -2.94244916641E-08 -3.08085684477E-08 -3.22485213195E-08 -3.37463948351E-08 -3.53043053820E-08 -3.69244436566E-08 -3.86090772271E-08 -4.03605531821E-08 -4.21813008712E-08 -4.40738347385E-08 -4.60407572533E-08 -4.80847619407E-08 -5.02086365156E-08 -5.24152661240E-08 -5.47076366951E-08 -5.70888384071E-08 -5.95620692724E-08 -6.21306388441E-08 -6.47979720499E-08 -6.75676131562E-08 -7.04432298682E-08 -7.34286175685E-08 -7.65277037024E-08 -7.97445523105E-08 -8.30833687178E-08 -8.65485043816E-08 -9.01444619048E-08 -9.38759002211E-08 -9.77476399554E-08 -1.01764668968E-07 -1.05932148090E-07 -1.10255417045E-07 -1.14740000590E-07 -1.19391614843E-07 -1.24216173849E-07 -1.29219796351E-07 -1.34408812803E-07 -1.39789772621E-07 -1.45369451672E-07 -1.51154860030E-07 -1.57153249988E-07 -1.63372124347E-07 -1.69819244986E-07 -1.76502641720E-07 -1.83430621470E-07 -1.90611777731E-07 -1.98055000376E-07 -2.05769485782E-07 -2.13764747311E-07 -2.22050626138E-07 -2.30637302457E-07 -2.39535307060E-07 -2.48755533316E-07 -2.58309249555E-07 -2.68208111871E-07 -2.78464177366E-07 -2.89089917842E-07 -3.00098233956E-07 -3.11502469860E-07 -3.23316428340E-07 -3.35554386465E-07 -3.48231111771E-07 -3.61361878999E-07 -3.74962487394E-07 -3.89049278601E-07 -4.03639155161E-07 -4.18749599643E-07 -4.34398694425E-07 -4.50605142141E-07 -4.67388286834E-07 -4.84768135818E-07 -5.02765382291E-07 -5.21401428708E-07 -5.40698410959E-07 -5.60679223361E-07 -5.81367544498E-07 -6.02787863948E-07 -6.24965509911E-07 -6.47926677775E-07 -6.71698459661E-07 -6.96308874961E-07 -7.21786901919E-07 -7.48162510291E-07 -7.75466695099E-07 -8.03731511549E-07 -8.32990111123E-07 -8.63276778904E-07 -8.94626972162E-07 -9.27077360261E-07 -9.60665865909E-07 -9.95431707821E-07 -1.03141544482E-06 -1.06865902144E-06 -1.10720581510E-06 -1.14710068483E-06 -1.18839002168E-06 -1.23112180087E-06 -1.27534563568E-06 -1.32111283312E-06 -1.36847645161E-06 -1.41749136052E-06 -1.46821430176E-06 -1.52070395347E-06 -1.57502099585E-06 -1.63122817928E-06 -1.68939039468E-06 -1.74957474629E-06 -1.81185062695E-06 -1.87628979587E-06 -1.94296645912E-06 -2.01195735280E-06 -2.08334182900E-06 -2.15720194478E-06 -2.23362255409E-06 -2.31269140281E-06 -2.39449922707E-06 -2.47913985486E-06 -2.56671031109E-06 -2.65731092626E-06 -2.75104544873E-06 -2.84802116094E-06 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