Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.70000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.60000000000 -2.93237633200 4P 4 1 6.00 0.00000000000 1.60000000000 -1.61106408100 4D 4 2 1.00 0.00000000000 1.60000000000 -0.07391481500 5S 5 0 1.00 0.00000000000 1.60000000000 -0.25109573700 5P 5 1 0.00 0.00000000000 1.60000000000 -0.09288555600 0 Version Number Sr Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 10.00000000000 Z valence -69.89811787280 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 883 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 1.00 5S 0 1.00 5P 1 0.00 0.00000000000E+00 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3.89538358377E-03 4.09723649802E-03 4.30948981819E-03 4.53267435838E-03 4.76734758033E-03 5.01409488519E-03 5.27353098931E-03 5.54630134215E-03 5.83308356633E-03 6.13458909617E-03 6.45156472217E-03 6.78479431022E-03 7.13510059931E-03 7.50334700273E-03 7.89043956363E-03 8.29732897868E-03 8.72501268468E-03 9.17453697905E-03 9.64699949205E-03 1.01435513064E-02 1.06653996639E-02 1.12138103742E-02 1.17901106275E-02 1.23956916481E-02 1.30320117589E-02 1.37005991945E-02 1.44030554380E-02 1.51410582876E-02 1.59163653317E-02 1.67308173982E-02 1.75863421800E-02 1.84849579457E-02 1.94287774515E-02 2.04200118916E-02 2.14609750691E-02 2.25540875617E-02 2.37018812477E-02 2.49070036652E-02 2.61722227278E-02 2.75004314669E-02 2.88946529347E-02 3.03580451043E-02 3.18939061488E-02 3.35056794114E-02 3.51969589378E-02 3.69714947803E-02 3.88331982990E-02 4.07861480749E-02 4.28345950318E-02 4.49829684359E-02 4.72358812409E-02 4.95981358799E-02 5.20747297436E-02 5.46708606822E-02 5.73919325977E-02 6.02435605119E-02 6.32315758427E-02 6.63620313330E-02 6.96412056598E-02 7.30756078162E-02 7.66719812025E-02 8.04373069973E-02 8.43788074338E-02 8.85039482571E-02 9.28204403470E-02 9.73362411461E-02 1.02059554629E-01 1.06998830608E-01 1.12162763015E-01 1.17560286815E-01 1.23200573529E-01 1.29093025530E-01 1.35247268251E-01 1.41673141083E-01 1.48380685438E-01 1.55380131592E-01 1.62681882089E-01 1.70296493022E-01 1.78234652137E-01 1.86507153755E-01 1.95124870028E-01 2.04098718657E-01 2.13439626035E-01 2.23158486136E-01 2.33266114542E-01 2.43773196901E-01 2.54690232020E-01 2.66027468596E-01 2.77794835481E-01 2.90001864892E-01 3.02657607872E-01 3.15770542273E-01 3.29348471272E-01 3.43398413736E-01 3.57926484127E-01 3.72937762955E-01 3.88436155692E-01 4.04424241015E-01 4.20903107093E-01 4.37872174885E-01 4.55329009729E-01 4.73269118326E-01 4.91685732781E-01 5.10569580347E-01 5.29908638227E-01 5.49687874838E-01 5.69888974626E-01 5.90490050046E-01 6.11465337245E-01 6.32784878846E-01 6.54414191955E-01 6.76313924087E-01 6.98439496534E-01 7.20740737575E-01 7.43161506654E-01 7.65639311716E-01 7.88104922400E-01 8.10481981668E-01 8.32686620167E-01 8.54627076278E-01 8.76203328183E-01 8.97306742087E-01 9.17819743820E-01 9.37615520619E-01 9.56557761807E-01 9.74500446043E-01 9.91287688033E-01 1.00675365275E+00 1.02072255315E+00 1.03300874184E+00 1.04341691536E+00 1.05174244434E+00 1.05777185010E+00 1.06128344426E+00 1.06204815490E+00 1.05983055838E+00 1.05439014104E+00 1.04548281524E+00 1.03286271282E+00 1.01628428363E+00 9.95504722366E-01 9.70286750529E-01 9.40401778090E-01 9.05633466985E-01 8.65781718555E-01 8.20667102694E-01 7.70135742191E-01 7.14064661100E-01 6.52367598536E-01 5.85001280847E-01 5.11972134428E-01 4.33343408380E-01 3.49242662702E-01 2.59869554302E-01 1.65503839498E-01 6.65134771668E-02 -3.66373047515E-02 -1.43380157156E-01 -2.53035184678E-01 -3.64804209748E-01 -4.77765035652E-01 -5.90867080540E-01 -7.02928821956E-01 -8.12637562299E-01 -9.18552120403E-01 -1.01910914146E+00 -1.11263383570E+00 -1.19735607115E+00 -1.27143289032E+00 -1.33297866817E+00 -1.38010430882E+00 -1.41096706507E+00 -1.42383278691E+00 -1.41715264348E+00 -1.38965663719E+00 -1.34046652590E+00 -1.26923111553E+00 -1.17628725373E+00 -1.06285028789E+00 -9.31238221344E-01 -7.85134316711E-01 -6.29893726496E-01 -4.72898212496E-01 -3.23985122201E-01 -1.95772024360E-01 -1.05684491440E-01 -5.67792860145E-02 -2.05945256912E-02 2.05924409697E-03 -2.76881672325E-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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 4.44236382934E-01 1 2 -2.76994226348E+00 2 2 -3.30061493361E+00 3 3 2.38960602043E-01 3 4 -1.62919963726E+00 4 4 -8.38473613668E-01 5 5 6.24291315165E+00 5 6 -4.98319279905E+00 6 6 8.33311771434E+00 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.40000000000E+00 2 1.40000000000E+00 3 1.40000000000E+00 4 1.40000000000E+00 5 1.40000000000E+00 1 1 0 i j (l(j)) -5.48190688036E-01 Q_int 0.00000000000E+00 -7.94515982736E-12 -3.23262064913E-11 -7.39861053599E-11 -1.33801609120E-10 -2.12684503466E-10 -3.11582897118E-10 -4.31482557726E-10 -5.73408295258E-10 -7.38425394543E-10 -9.27641098677E-10 -1.14220614509E-09 -1.38331635608E-09 -1.65221428578E-09 -1.95019092544E-09 -2.27858746918E-09 -2.63879714218E-09 -3.03226709363E-09 -3.46050035661E-09 -3.92505787729E-09 -4.42756061582E-09 -4.96969172141E-09 -5.55319878433E-09 -6.17989616722E-09 -6.85166741883E-09 -7.57046777277E-09 -8.33832673441E-09 -9.15735075893E-09 -1.00297260237E-08 -1.09577212982E-08 -1.19436909154E-08 -1.29900778468E-08 -1.40994168867E-08 -1.52743379478E-08 -1.65175694727E-08 -1.78319419653E-08 -1.92203916465E-08 -2.06859642383E-08 -2.22318188799E-08 -2.38612321826E-08 -2.55776024259E-08 -2.73844539011E-08 -2.92854414074E-08 -3.12843549054E-08 -3.33851243336E-08 -3.55918245939E-08 -3.79086807116E-08 -4.03400731759E-08 -4.28905434678E-08 -4.55647997807E-08 -4.83677229420E-08 -5.13043725413E-08 -5.43799932733E-08 -5.76000215016E-08 -6.09700920533E-08 -6.44960452496E-08 -6.81839341834E-08 -7.20400322496E-08 -7.60708409399E-08 -8.02830979087E-08 -8.46837853209E-08 -8.92801384912E-08 -9.40796548241E-08 -9.90901030673E-08 -1.04319532886E-07 -1.09776284772E-07 -1.15469000298E-07 -1.21406632733E-07 -1.27598458016E-07 -1.34054086130E-07 -1.40783472856E-07 -1.47796931946E-07 -1.55105147714E-07 -1.62719188072E-07 -1.70650518014E-07 -1.78911013571E-07 -1.87512976254E-07 -1.96469147997E-07 -2.05792726620E-07 -2.15497381831E-07 -2.25597271784E-07 -2.36107060216E-07 -2.47041934170E-07 -2.58417622348E-07 -2.70250414091E-07 -2.82557179025E-07 -2.95355387385E-07 -3.08663131050E-07 -3.22499145304E-07 -3.36882831359E-07 -3.51834279652E-07 -3.67374293960E-07 -3.83524416344E-07 -4.00306952968E-07 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-3.21682175200E-06 -3.33802747079E-06 -3.46360422787E-06 -3.59370601424E-06 -3.72849218645E-06 -3.86812765252E-06 -4.01278306438E-06 -4.16263501683E-06 -4.31786625353E-06 -4.47866587996E-06 -4.64522958384E-06 -4.81775986314E-06 -4.99646626195E-06 -5.18156561453E-06 -5.37328229777E-06 -5.57184849237E-06 -5.77750445310E-06 -5.99049878830E-06 -6.21108874912E-06 -6.43954052872E-06 -6.67612957181E-06 -6.92114089486E-06 -7.17486941742E-06 -7.43762030486E-06 -7.70970932289E-06 -7.99146320447E-06 -8.28322002924E-06 -8.58532961610E-06 -8.89815392946E-06 -9.22206749933E-06 -9.55745785604E-06 -9.90472597999E-06 -1.02642867668E-05 -1.06365695088E-05 -1.10220183925E-05 -1.14210930144E-05 -1.18342689133E-05 -1.22620381217E-05 -1.27049097363E-05 -1.31634105081E-05 -1.36380854525E-05 -1.41294984808E-05 -1.46382330536E-05 -1.51648928567E-05 -1.57101025000E-05 -1.62745082409E-05 -1.68587787324E-05 -1.74636057973E-05 -1.80897052291E-05 -1.87378176202E-05 -1.94087092188E-05 -2.01031728160E-05 -2.08220286622E-05 -2.15661254169E-05 -2.23363411292E-05 -2.31335842544E-05 -2.39587947034E-05 -2.48129449303E-05 -2.56970410561E-05 -2.66121240319E-05 -2.75592708422E-05 -2.85395957493E-05 -2.95542515813E-05 -3.06044310637E-05 -3.16913681975E-05 -3.28163396850E-05 -3.39806664044E-05 -3.51857149351E-05 -3.64328991362E-05 -3.77236817790E-05 -3.90595762361E-05 -4.04421482286E-05 -4.18730176333E-05 -4.33538603529E-05 -4.48864102501E-05 -4.64724611486E-05 -4.81138689031E-05 -4.98125535412E-05 -5.15705014777E-05 -5.33897678073E-05 -5.52724786745E-05 -5.72208337264E-05 -5.92371086494E-05 -6.13236577941E-05 -6.34829168897E-05 -6.57174058529E-05 -6.80297316930E-05 -7.04225915178E-05 -7.28987756422E-05 -7.54611708048E-05 -7.81127634951E-05 -8.08566433951E-05 -8.36960069400E-05 -8.66341610012E-05 -8.96745266967E-05 -9.28206433320E-05 -9.60761724778E-05 -9.94449021877E-05 -1.02930751361E-04 -1.06537774256E-04 -1.10270165159E-04 -1.14132263216E-04 -1.18128557424E-04 -1.22263691804E-04 -1.26542470746E-04 -1.30969864538E-04 -1.35551015088E-04 -1.40291241841E-04 -1.45196047903E-04 -1.50271126371E-04 -1.55522366885E-04 -1.60955862402E-04 -1.66577916209E-04 -1.72395049170E-04 -1.78414007230E-04 -1.84641769170E-04 -1.91085554633E-04 -1.97752832429E-04 -2.04651329119E-04 -2.11789037896E-04 -2.19174227780E-04 -2.26815453117E-04 -2.34721563412E-04 -2.42901713499E-04 -2.51365374061E-04 -2.60122342509E-04 -2.69182754240E-04 -2.78557094278E-04 -2.88256209315E-04 -2.98291320170E-04 -3.08674034674E-04 -3.19416360992E-04 -3.30530721417E-04 -3.42029966619E-04 -3.53927390401E-04 -3.66236744953E-04 -3.78972256627E-04 -3.92148642261E-04 -4.05781126062E-04 -4.19885457061E-04 -4.34477927178E-04 -4.49575389898E-04 -4.65195279593E-04 -4.81355631503E-04 -4.98075102407E-04 -5.15372991996E-04 -5.33269264987E-04 -5.51784573984E-04 -5.70940283134E-04 -5.90758492587E-04 -6.11262063791E-04 -6.32474645659E-04 -6.54420701633E-04 -6.77125537661E-04 -7.00615331151E-04 -7.24917160897E-04 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