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 2.50000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5D 5 2 10.00 0.00000000000 2.20000000000 -0.72617350000 6S 6 0 2.00 0.00000000000 1.85000000000 -0.50465790500 6P 6 1 0.00 0.00000000000 2.20000000000 -0.07282107000 0 Version Number Hg Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 12.00000000000 Z valence -107.48262562200 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 985 Number of points in mesh 3 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5D 2 10.00 6S 0 2.00 6P 1 0.00 0.00000000000E+00 1.91567369830E-07 3.86354284168E-07 5.84414851744E-07 7.85804090655E-07 9.90577943651E-07 1.19879329367E-06 1.41050797966E-06 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-6.85699315392E-01 -6.27038668981E-01 -5.62051592885E-01 -4.90929150714E-01 -4.13979964503E-01 -3.31639745560E-01 -2.44478496017E-01 -1.53204464801E-01 -5.86638464943E-02 3.81648936904E-02 1.36183219670E-01 2.34192386485E-01 3.30921982759E-01 4.25067905768E-01 5.15340081522E-01 6.00519525422E-01 6.79523318907E-01 7.51474614696E-01 8.15772834954E-01 8.72156628315E-01 9.20748860862E-01 9.62068774588E-01 9.96991455550E-01 1.02662885928E+00 1.05209999812E+00 1.07415075970E+00 1.09257682463E+00 1.10539687430E+00 1.10772317185E+00 1.09024819419E+00 1.03757039154E+00 9.23775639008E-01 7.51593666561E-01 5.78086547250E-01 4.13997136363E-01 2.66420329859E-01 1.42835049143E-01 5.11699898570E-02 -7.24659864555E-04 -9.53370259805E-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 9 Number of nonzero Dij 1 1 2.26402148787E+01 1 2 5.36701766005E+00 2 2 3.09733443607E-01 3 3 -3.88085053125E-01 3 4 -3.83500665374E+00 4 4 1.61758411708E-01 5 5 5.72859128532E+00 5 6 -1.09363576928E+01 6 6 1.96299554640E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 2.00000000000E+00 2 2.00000000000E+00 3 2.00000000000E+00 4 2.00000000000E+00 5 2.00000000000E+00 1 1 0 i j (l(j)) 1.95305968537E+00 Q_int 0.00000000000E+00 6.94618179330E-13 2.82536484459E-12 6.46465809266E-12 1.16877696284E-11 1.85729281934E-11 2.72014266134E-11 3.76577325888E-11 5.00296033562E-11 6.44082043558E-11 8.08882320411E-11 9.95680409737E-11 1.20549775350E-10 1.43939505116E-10 1.69847366815E-10 1.98387709357E-10 2.29679244843E-10 2.63845204651E-10 3.01013500944E-10 3.41316893793E-10 3.84893164108E-10 4.31885292575E-10 4.82441644804E-10 5.36716162903E-10 5.94868563699E-10 6.57064543831E-10 7.23475991951E-10 7.94281208277E-10 8.69665131756E-10 9.49819575085E-10 1.03494346787E-09 1.12524310820E-09 1.22093242290E-09 1.32223323684E-09 1.42937555148E-09 1.54259783307E-09 1.66214731083E-09 1.78828028540E-09 1.92126244791E-09 2.06136921011E-09 2.20888604589E-09 2.36410884449E-09 2.52734427604E-09 2.69891016955E-09 2.87913590399E-09 3.06836281286E-09 3.26694460268E-09 3.47524778582E-09 3.69365212837E-09 3.92255111327E-09 4.16235241945E-09 4.41347841748E-09 4.67636668217E-09 4.95147052288E-09 5.23925953201E-09 5.54022015231E-09 5.85485626377E-09 6.18368979057E-09 6.52726132894E-09 6.88613079649E-09 7.26087810396E-09 7.65210384986E-09 8.06043003908E-09 8.48650082608E-09 8.93098328355E-09 9.39456819749E-09 9.87797088949E-09 1.03819320672E-08 1.09072187040E-08 1.14546249487E-08 1.20249730666E-08 1.26191144124E-08 1.32379304368E-08 1.38823337277E-08 1.45532690863E-08 1.52517146408E-08 1.59786829979E-08 1.67352224335E-08 1.75224181248E-08 1.83413934236E-08 1.91933111739E-08 2.00793750742E-08 2.10008310865E-08 2.19589688936E-08 2.29551234058E-08 2.39906763191E-08 2.50670577276E-08 2.61857477897E-08 2.73482784517E-08 2.85562352309E-08 2.98112590585E-08 3.11150481861E-08 3.24693601575E-08 3.38760138471E-08 3.53368915683E-08 3.68539412541E-08 3.84291787115E-08 4.00646899535E-08 4.17626336099E-08 4.35252434212E-08 4.53548308171E-08 4.72537875827E-08 4.92245886162E-08 5.12697947801E-08 5.33920558503E-08 5.55941135650E-08 5.78788047780E-08 6.02490647192E-08 6.27079303666E-08 6.52585439329E-08 6.79041564710E-08 7.06481316027E-08 7.34939493736E-08 7.64452102402E-08 7.95056391924E-08 8.26790900167E-08 8.59695497040E-08 8.93811430085E-08 9.29181371607E-08 9.65849467420E-08 1.00386138724E-07 1.04326437682E-07 1.08410731182E-07 1.12644075352E-07 1.17031700650E-07 1.21579017816E-07 1.26291624037E-07 1.31175309315E-07 1.36236063057E-07 1.41480080888E-07 1.46913771688E-07 1.52543764884E-07 1.58376917975E-07 1.64420324320E-07 1.70681321193E-07 1.77167498106E-07 1.83886705419E-07 1.90847063242E-07 1.98056970641E-07 2.05525115154E-07 2.13260482634E-07 2.21272367421E-07 2.29570382872E-07 2.38164472234E-07 2.47064919894E-07 2.56282363016E-07 2.65827803565E-07 2.75712620743E-07 2.85948583850E-07 2.96547865580E-07 3.07523055768E-07 3.18887175608E-07 3.30653692348E-07 3.42836534493E-07 3.55450107513E-07 3.68509310098E-07 3.82029550955E-07 3.96026766180E-07 4.10517437223E-07 4.25518609454E-07 4.41047911372E-07 4.57123574456E-07 4.73764453697E-07 4.90990048828E-07 5.08820526264E-07 5.27276741807E-07 5.46380264102E-07 5.66153398903E-07 5.86619214156E-07 6.07801565941E-07 6.29725125288E-07 6.52415405903E-07 6.75898792847E-07 7.00202572175E-07 7.25354961589E-07 7.51385142129E-07 7.78323290944E-07 8.06200615170E-07 8.35049386966E-07 8.64902979729E-07 8.95795905547E-07 9.27763853922E-07 9.60843731808E-07 9.95073705000E-07 1.03049324095E-06 1.06714315299E-06 1.10506564613E-06 1.14430436434E-06 1.18490443946E-06 1.22691254182E-06 1.27037693247E-06 1.31534751727E-06 1.36187590284E-06 1.41001545429E-06 1.45982135502E-06 1.51135066850E-06 1.56466240215E-06 1.61981757342E-06 1.67687927806E-06 1.73591276075E-06 1.79698548811E-06 1.86016722415E-06 1.92553010840E-06 1.99314873653E-06 2.06310024384E-06 2.13546439148E-06 2.21032365570E-06 2.28776332003E-06 2.36787157065E-06 2.45073959496E-06 2.53646168352E-06 2.62513533546E-06 2.71686136741E-06 2.81174402618E-06 2.90989110524E-06 3.01141406515E-06 3.11642815811E-06 3.22505255667E-06 3.33741048685E-06 3.45362936580E-06 3.57384094407E-06 3.69818145273E-06 3.82679175551E-06 3.95981750607E-06 4.09740931061E-06 4.23972289598E-06 4.38691928354E-06 4.53916496888E-06 4.69663210763E-06 4.85949870759E-06 5.02794882740E-06 5.20217278188E-06 5.38236735440E-06 5.56873601644E-06 5.76148915456E-06 5.96084430512E-06 6.16702639692E-06 6.38026800209E-06 6.60080959549E-06 6.82889982288E-06 7.06479577825E-06 7.30876329046E-06 7.56107721971E-06 7.82202176394E-06 8.09189077578E-06 8.37098809005E-06 8.65962786257E-06 8.95813492031E-06 9.26684512349E-06 9.58610573993E-06 9.91627583211E-06 1.02577266574E-05 1.06108420815E-05 1.09760190070E-05 1.13536678145E-05 1.17442128211E-05 1.21480927521E-05 1.25657612309E-05 1.29976872835E-05 1.34443558613E-05 1.39062683817E-05 1.43839432862E-05 1.48779166183E-05 1.53887426203E-05 1.59169943507E-05 1.64632643226E-05 1.70281651636E-05 1.76123302979E-05 1.82164146519E-05 1.88410953835E-05 1.94870726362E-05 2.01550703185E-05 2.08458369105E-05 2.15601462968E-05 2.22987986281E-05 2.30626212127E-05 2.38524694368E-05 2.46692277175E-05 2.55138104867E-05 2.63871632098E-05 2.72902634374E-05 2.82241218941E-05 2.91897836033E-05 3.01883290503E-05 3.12208753852E-05 3.22885776658E-05 3.33926301439E-05 3.45342675937E-05 3.57147666864E-05 3.69354474109E-05 3.81976745425E-05 3.95028591622E-05 4.08524602263E-05 4.22479861902E-05 4.36909966868E-05 4.51831042617E-05 4.67259761678E-05 4.83213362200E-05 4.99709667132E-05 5.16767104052E-05 5.34404725668E-05 5.52642231016E-05 5.71499987373E-05 5.90999052913E-05 6.11161200136E-05 6.32008940086E-05 6.53565547391E-05 6.75855086150E-05 6.98902436707E-05 7.22733323314E-05 7.47374342754E-05 7.72852993913E-05 7.99197708370E-05 8.26437882017E-05 8.54603907748E-05 8.83727209263E-05 9.13840276014E-05 9.44976699330E-05 9.77171209779E-05 1.01045971578E-04 1.04487934355E-04 1.08046847835E-04 1.11726680722E-04 1.15531536305E-04 1.19465657025E-04 1.23533429189E-04 1.27739387848E-04 1.32088221838E-04 1.36584778995E-04 1.41234071543E-04 1.46041281664E-04 1.51011767263E-04 1.56151067922E-04 1.61464911059E-04 1.66959218290E-04 1.72640112020E-04 1.78513922239E-04 1.84587193564E-04 1.90866692510E-04 1.97359415011E-04 2.04072594199E-04 2.11013708435E-04 2.18190489630E-04 2.25610931827E-04 2.33283300094E-04 2.41216139703E-04 2.49418285626E-04 2.57898872355E-04 2.66667344049E-04 2.75733465029E-04 2.85107330626E-04 2.94799378398E-04 3.04820399725E-04 3.15181551801E-04 3.25894370023E-04 3.36970780811E-04 3.48423114852E-04 3.60264120802E-04 3.72506979442E-04 3.85165318317E-04 3.98253226880E-04 4.11785272129E-04 4.25776514793E-04 4.40242526054E-04 4.55199404837E-04 4.70663795692E-04 4.86652907268E-04 5.03184531428E-04 5.20277062996E-04 5.37949520184E-04 5.56221565702E-04 5.75113528589E-04 5.94646426774E-04 6.14841990409E-04 6.35722685986E-04 6.57311741274E-04 6.79633171090E-04 7.02711803956E-04 7.26573309644E-04 7.51244227662E-04 7.76751996697E-04 8.03124985054E-04 8.30392522130E-04 8.58584930943E-04 8.87733561768E-04 9.17870826907E-04 9.49030236628E-04 9.81246436331E-04 1.01455524496E-03 1.04899369471E-03 1.08460007209E-03 1.12141396035E-03 1.15947628337E-03 1.19882935101E-03 1.23951690597E-03 1.28158417229E-03 1.32507790546E-03 1.37004644416E-03 1.41653976388E-03 1.46460953219E-03 1.51430916602E-03 1.56569389075E-03 1.61882080141E-03 1.67374892580E-03 1.73053928989E-03 1.78925498533E-03 1.84996123923E-03 1.91272548635E-03 1.97761744367E-03 2.04470918749E-03 2.11407523314E-03 2.18579261733E-03 2.25994098332E-03 2.33660266892E-03 2.41586279746E-03 2.49780937182E-03 2.58253337162E-03 2.67012885368E-03 2.76069305585E-03 2.85432650431E-03 2.95113312451E-03 3.05122035577E-03 3.15469926983E-03 3.26168469324E-03 3.37229533395E-03 3.48665391215E-03 3.60488729538E-03 3.72712663830E-03 3.85350752706E-03 3.98417012849E-03 4.11925934435E-03 4.25892497066E-03 4.40332186235E-03 4.55261010353E-03 4.70695518325E-03 4.86652817728E-03 5.03150593587E-03 5.20207127779E-03 5.37841319083E-03 5.56072703895E-03 5.74921477634E-03 5.94408516862E-03 6.14555402128E-03 6.35384441586E-03 6.56918695377E-03 6.79182000841E-03 7.02198998539E-03 7.25995159160E-03 7.50596811296E-03 7.76031170151E-03 8.02326367185E-03 8.29511480743E-03 8.57616567686E-03 8.86672696070E-03 9.16711978890E-03 9.47767608940E-03 9.79873894807E-03 1.01306629805E-02 1.04738147161E-02 1.08285729941E-02 1.11953293736E-02 1.15744885557E-02 1.19664688206E-02 1.23717024777E-02 1.27906363312E-02 1.32237321604E-02 1.36714672157E-02 1.41343347301E-02 1.46128444481E-02 1.51075231708E-02 1.56189153185E-02 1.61475835121E-02 1.66941091724E-02 1.72590931385E-02 1.78431563062E-02 1.84469402867E-02 1.90711080856E-02 1.97163448042E-02 2.03833583623E-02 2.10728802437E-02 2.17856662653E-02 2.25224973706E-02 2.32841804468E-02 2.40715491685E-02 2.48854648666E-02 2.57268174247E-02 2.65965262025E-02 2.74955409879E-02 2.84248429776E-02 2.93854457883E-02 3.03783964973E-02 3.14047767160E-02 3.24657036939E-02 3.35623314569E-02 3.46958519784E-02 3.58674963856E-02 3.70785362009E-02 3.83302846195E-02 3.96240978241E-02 4.09613763379E-02 4.23435664155E-02 4.37721614738E-02 4.52487035635E-02 4.67747848813E-02 4.83520493245E-02 4.99821940879E-02 5.16669713046E-02 5.34081897314E-02 5.52077164784E-02 5.70674787853E-02 5.89894658433E-02 6.09757306649E-02 6.30283920009E-02 6.51496363057E-02 6.73417197514E-02 6.96069702916E-02 7.19477897736E-02 7.43666561021E-02 7.68661254516E-02 7.94488345303E-02 8.21175028935E-02 8.48749353075E-02 8.77240241641E-02 9.06677519443E-02 9.37091937315E-02 9.68515197737E-02 1.00097998094E-01 1.03451997145E-01 1.06916988518E-01 1.10496549681E-01 1.14194366780E-01 1.18014237459E-01 1.21960073740E-01 1.26035904922E-01 1.30245880526E-01 1.34594273265E-01 1.39085482038E-01 1.43724034955E-01 1.48514592375E-01 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