Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 13 5 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 -0.72476072300 6S 6 0 2.00 0.00000000000 1.85000000000 -0.50100119000 6P 6 1 0.00 0.00000000000 2.20000000000 -0.07685991100 0 Version Number Hg Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 12.00000000000 Z valence -107.76617730200 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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-6.82400661528E-01 -6.23651306234E-01 -5.58608708937E-01 -4.87464300229E-01 -4.10526216415E-01 -3.28228736728E-01 -2.41139414596E-01 -1.49962998625E-01 -5.55411437868E-02 4.11531896373E-02 1.39027784791E-01 2.36890786730E-01 3.33478893550E-01 4.27494859788E-01 5.17654616715E-01 6.02743604803E-01 6.81680906169E-01 7.53588321403E-01 8.17859609697E-01 8.74222552956E-01 9.22783256942E-01 9.64038027606E-01 9.98833248326E-01 1.02824789342E+00 1.05336679926E+00 1.07490583543E+00 1.09264330658E+00 1.10460586802E+00 1.10595731344E+00 1.08751112550E+00 1.03408605781E+00 9.20178730103E-01 7.48548823313E-01 5.75707844975E-01 4.12270323357E-01 2.65307711777E-01 1.42254341513E-01 5.09925238611E-02 -6.79107424725E-04 -9.46148552670E-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 2.25464123388E+01 1 2 5.34220865601E+00 2 2 3.13187061500E-01 3 3 -3.77296856489E-01 3 4 -3.82676847194E+00 4 4 1.58338560948E-01 5 5 5.73979862120E+00 5 6 -1.09343053705E+01 6 6 1.95791236723E+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)) 1.93887368942E+00 Q_int 0.00000000000E+00 6.89573170894E-13 2.80484423355E-12 6.41770531257E-12 1.16028814148E-11 1.84380331068E-11 2.70038627851E-11 3.73842246613E-11 4.96662385919E-11 6.39404078828E-11 8.03007412077E-11 9.88448787795E-11 1.19674222922E-10 1.42894073194E-10 1.68613766221E-10 1.96946820395E-10 2.28011085612E-10 2.61928898221E-10 2.98827241360E-10 3.38837910864E-10 3.82097686941E-10 4.28748511809E-10 4.78937673499E-10 5.32817996039E-10 5.90548036233E-10 6.52292287266E-10 7.18221389363E-10 7.88512347749E-10 8.63348758161E-10 9.42921040161E-10 1.02742667853E-09 1.11707047301E-09 1.21206479669E-09 1.31262986331E-09 1.41899400384E-09 1.53139395256E-09 1.65007514305E-09 1.77529201444E-09 1.90730832815E-09 2.04639749563E-09 2.19284291735E-09 2.34693833353E-09 2.50898818694E-09 2.67930799820E-09 2.85822475401E-09 3.04607730877E-09 3.24321680002E-09 3.45000707816E-09 3.66682515104E-09 3.89406164373E-09 4.13212127420E-09 4.38142334533E-09 4.64240225385E-09 4.91550801671E-09 5.20120681567E-09 5.49998156046E-09 5.81233247138E-09 6.13877768189E-09 6.47985386186E-09 6.83611686222E-09 7.20814238183E-09 7.59652665705E-09 8.00188717516E-09 8.42486341212E-09 8.86611759568E-09 9.32633549465E-09 9.80622723527E-09 1.03065281454E-08 1.08279996280E-08 1.13714300638E-08 1.19376357461E-08 1.25274618462E-08 1.31417834129E-08 1.37815064058E-08 1.44475687642E-08 1.51409415120E-08 1.58626299015E-08 1.66136745949E-08 1.73951528877E-08 1.82081799729E-08 1.90539102488E-08 1.99335386713E-08 2.08483021531E-08 2.17994810101E-08 2.27884004568E-08 2.38164321544E-08 2.48849958101E-08 2.59955608317E-08 2.71496480392E-08 2.83488314342E-08 2.95947400298E-08 3.08890597434E-08 3.22335353536E-08 3.36299725243E-08 3.50802398978E-08 3.65862712592E-08 3.81500677746E-08 3.97737003064E-08 4.14593118064E-08 4.32091197913E-08 4.50254189029E-08 4.69105835548E-08 4.88670706700E-08 5.08974225116E-08 5.30042696100E-08 5.51903337903E-08 5.74584313022E-08 5.98114760570E-08 6.22524829752E-08 6.47845714477E-08 6.74109689150E-08 7.01350145687E-08 7.29601631790E-08 7.58899890524E-08 7.89281901241E-08 8.20785921906E-08 8.53451532853E-08 8.87319682043E-08 9.22432731853E-08 9.58834507466E-08 9.96570346902E-08 1.03568715276E-07 1.07623344572E-07 1.11825941984E-07 1.16181699981E-07 1.20695990005E-07 1.25374368589E-07 1.30222583685E-07 1.35246581198E-07 1.40452511753E-07 1.45846737683E-07 1.51435840266E-07 1.57226627195E-07 1.63226140310E-07 1.69441663593E-07 1.75880731435E-07 1.82551137178E-07 1.89460941956E-07 1.96618483833E-07 2.04032387249E-07 2.11711572792E-07 2.19665267300E-07 2.27903014305E-07 2.36434684838E-07 2.45270488590E-07 2.54420985468E-07 2.63897097529E-07 2.73710121328E-07 2.83871740685E-07 2.94394039883E-07 3.05289517319E-07 3.16571099612E-07 3.28252156199E-07 3.40346514421E-07 3.52868475122E-07 3.65832828782E-07 3.79254872196E-07 3.93150425716E-07 4.07535851086E-07 4.22428069877E-07 4.37844582550E-07 4.53803488172E-07 4.70323504789E-07 4.87423990506E-07 5.05124965273E-07 5.23447133412E-07 5.42411906918E-07 5.62041429538E-07 5.82358601675E-07 6.03387106143E-07 6.25151434785E-07 6.47676916003E-07 6.70989743223E-07 6.95117004321E-07 7.20086712053E-07 7.45927835519E-07 7.72670332691E-07 8.00345184049E-07 8.28984427356E-07 8.58621193620E-07 8.89289744269E-07 9.21025509592E-07 9.53865128486E-07 9.87846489552E-07 1.02300877358E-06 1.05939249749E-06 1.09703955975E-06 1.13599328734E-06 1.17629848432E-06 1.21800148204E-06 1.26115019102E-06 1.30579415469E-06 1.35198460483E-06 1.39977451895E-06 1.44921867966E-06 1.50037373599E-06 1.55329826678E-06 1.60805284631E-06 1.66470011208E-06 1.72330483487E-06 1.78393399130E-06 1.84665683871E-06 1.91154499265E-06 1.97867250701E-06 2.04811595686E-06 2.11995452406E-06 2.19427008581E-06 2.27114730624E-06 2.35067373102E-06 2.43293988527E-06 2.51803937473E-06 2.60606899037E-06 2.69712881660E-06 2.79132234308E-06 2.88875658038E-06 2.98954217954E-06 3.09379355565E-06 3.20162901573E-06 3.31317089082E-06 3.42854567262E-06 3.54788415478E-06 3.67132157894E-06 3.79899778572E-06 3.93105737091E-06 4.06764984684E-06 4.20892980934E-06 4.35505711026E-06 4.50619703593E-06 4.66252049162E-06 4.82420419227E-06 4.99143085968E-06 5.16438942643E-06 5.34327524665E-06 5.52829031401E-06 5.71964348703E-06 5.91755072211E-06 6.12223531439E-06 6.33392814682E-06 6.55286794770E-06 6.77930155689E-06 7.01348420109E-06 7.25567977845E-06 7.50616115287E-06 7.76521045816E-06 8.03311941268E-06 8.31018964452E-06 8.59673302779E-06 8.89307203023E-06 9.19954007271E-06 9.51648190086E-06 9.84425396928E-06 1.01832248388E-05 1.05337755874E-05 1.08963002346E-05 1.12712061807E-05 1.16589146608E-05 1.20598612139E-05 1.24744961686E-05 1.29032851443E-05 1.33467095705E-05 1.38052672225E-05 1.42794727765E-05 1.47698583827E-05 1.52769742580E-05 1.58013892986E-05 1.63436917144E-05 1.69044896834E-05 1.74844120292E-05 1.80841089214E-05 1.87042526000E-05 1.93455381230E-05 2.00086841415E-05 2.06944336991E-05 2.14035550597E-05 2.21368425628E-05 2.28951175077E-05 2.36792290681E-05 2.44900552373E-05 2.53285038061E-05 2.61955133725E-05 2.70920543876E-05 2.80191302349E-05 2.89777783478E-05 2.99690713642E-05 3.09941183200E-05 3.20540658843E-05 3.31500996346E-05 3.42834453772E-05 3.54553705108E-05 3.66671854371E-05 3.79202450193E-05 3.92159500895E-05 4.05557490077E-05 4.19411392733E-05 4.33736691917E-05 4.48549395966E-05 4.63866056316E-05 4.79703785915E-05 4.96080278265E-05 5.13013827104E-05 5.30523346761E-05 5.48628393197E-05 5.67349185762E-05 5.86706629684E-05 6.06722339331E-05 6.27418662247E-05 6.48818704018E-05 6.70946353967E-05 6.93826311729E-05 7.17484114724E-05 7.41946166560E-05 7.67239766400E-05 7.93393139325E-05 8.20435467724E-05 8.48396923748E-05 8.77308702867E-05 9.07203058561E-05 9.38113338187E-05 9.70074020064E-05 1.00312075181E-04 1.03729038999E-04 1.07262104108E-04 1.10915210387E-04 1.14692431322E-04 1.18597978543E-04 1.22636206497E-04 1.26811617299E-04 1.31128865729E-04 1.35592764414E-04 1.40208289172E-04 1.44980584550E-04 1.49914969536E-04 1.55016943480E-04 1.60292192200E-04 1.65746594305E-04 1.71386227731E-04 1.77217376495E-04 1.83246537680E-04 1.89480428656E-04 1.95925994546E-04 2.02590415945E-04 2.09481116903E-04 2.16605773171E-04 2.23972320733E-04 2.31588964627E-04 2.39464188060E-04 2.47606761838E-04 2.56025754107E-04 2.64730540433E-04 2.73730814221E-04 2.83036597478E-04 2.92658251954E-04 3.02606490653E-04 3.12892389732E-04 3.23527400808E-04 3.34523363678E-04 3.45892519473E-04 3.57647524255E-04 3.69801463072E-04 3.82367864494E-04 3.95360715641E-04 4.08794477712E-04 4.22684102049E-04 4.37045046740E-04 4.51893293786E-04 4.67245366845E-04 4.83118349582E-04 4.99529904636E-04 5.16498293231E-04 5.34042395449E-04 5.52181731190E-04 5.70936481842E-04 5.90327512683E-04 6.10376396038E-04 6.31105435226E-04 6.52537689310E-04 6.74696998690E-04 6.97608011558E-04 7.21296211247E-04 7.45787944508E-04 7.71110450741E-04 7.97291892212E-04 8.24361385299E-04 8.52349032785E-04 8.81285957247E-04 9.11204335575E-04 9.42137434655E-04 9.74119648257E-04 1.00718653517E-03 1.04137485863E-03 1.07672262706E-03 1.11326913623E-03 1.15105501279E-03 1.19012225928E-03 1.23051430073E-03 1.27227603270E-03 1.31545387110E-03 1.36009580352E-03 1.40625144249E-03 1.45397208031E-03 1.50331074593E-03 1.55432226367E-03 1.60706331382E-03 1.66159249552E-03 1.71797039147E-03 1.77625963510E-03 1.83652497977E-03 1.89883337047E-03 1.96325401781E-03 2.02985847463E-03 2.09872071502E-03 2.16991721620E-03 2.24352704297E-03 2.31963193512E-03 2.39831639773E-03 2.47966779451E-03 2.56377644431E-03 2.65073572082E-03 2.74064215562E-03 2.83359554480E-03 2.92969905898E-03 3.02905935717E-03 3.13178670438E-03 3.23799509317E-03 3.34780236934E-03 3.46133036173E-03 3.57870501647E-03 3.70005653563E-03 3.82551952060E-03 3.95523312019E-03 4.08934118373E-03 4.22799241926E-03 4.37134055703E-03 4.51954451843E-03 4.67276859057E-03 4.83118260671E-03 4.99496213264E-03 5.16428865930E-03 5.33934980186E-03 5.52033950537E-03 5.70745825723E-03 5.90091330678E-03 6.10091889213E-03 6.30769647456E-03 6.52147498065E-03 6.74249105247E-03 6.97098930601E-03 7.20722259820E-03 7.45145230273E-03 7.70394859501E-03 7.96499074643E-03 8.23486742850E-03 8.51387702679E-03 8.80232796540E-03 9.10053904191E-03 9.40883977345E-03 9.72757075409E-03 1.00570840239E-02 1.03977434500E-02 1.07499251203E-02 1.11140177499E-02 1.14904231007E-02 1.18795564147E-02 1.22818468616E-02 1.26977380005E-02 1.31276882567E-02 1.35721714143E-02 1.40316771241E-02 1.45067114283E-02 1.49977973016E-02 1.55054752105E-02 1.60303036895E-02 1.65728599364E-02 1.71337404265E-02 1.77135615461E-02 1.83129602463E-02 1.89325947173E-02 1.95731450845E-02 2.02353141261E-02 2.09198280132E-02 2.16274370731E-02 2.23589165774E-02 2.31150675528E-02 2.38967176189E-02 2.47047218509E-02 2.55399636690E-02 2.64033557558E-02 2.72958410007E-02 2.82183934741E-02 2.91720194307E-02 3.01577583430E-02 3.11766839665E-02 3.22299054363E-02 3.33185683965E-02 3.44438561633E-02 3.56069909221E-02 3.68092349602E-02 3.80518919352E-02 3.93363081798E-02 4.06638740452E-02 4.20360252819E-02 4.34542444600E-02 4.49200624304E-02 4.64350598257E-02 4.80008686034E-02 4.96191736318E-02 5.12917143181E-02 5.30202862822E-02 5.48067430733E-02 5.66529979334E-02 5.85610256066E-02 6.05328641941E-02 6.25706170583E-02 6.46764547733E-02 6.68526171248E-02 6.91014151583E-02 7.14252332765E-02 7.38265313871E-02 7.63078470991E-02 7.88717979703E-02 8.15210838038E-02 8.42584889950E-02 8.70868849282E-02 9.00092324226E-02 9.30285842272E-02 9.61480875647E-02 9.93709867218E-02 1.02700625688E-01 1.06140450837E-01 1.09694013658E-01 1.13364973520E-01 1.17157100489E-01 1.21074278170E-01 1.25120506600E-01 1.29299905161E-01 1.33616715532E-01 1.38075304665E-01 1.42680167782E-01 1.47435931393E-01 1.52347356328E-01 1.57419340777E-01 1.62656923332E-01 1.68065286023E-01 1.73649757351E-01 1.79415815293E-01 1.85369090288E-01 1.91515368179E-01 1.97860593120E-01 2.04410870411E-01 2.11172469279E-01 2.18151825568E-01 2.25355544339E-01 2.32790402351E-01 2.40463350428E-01 2.48381515670E-01 2.56552203509E-01 2.64982899573E-01 2.73681271356E-01 2.82655169649E-01 2.91912629721E-01 3.01461872218E-01 3.11311303753E-01 3.21469517155E-01 3.31945291336E-01 3.42747590760E-01 3.53885564454E-01 3.65368544533E-01 3.77206044190E-01 3.89407755116E-01 4.01983544283E-01 4.14943450049E-01 4.28297677533E-01 4.42056593191E-01 4.56230718535E-01 4.70830722931E-01 4.85867415403E-01 5.01351735368E-01 5.17294742226E-01 5.33707603721E-01 5.50601582984E-01 5.67988024173E-01 5.85878336597E-01 6.04283977241E-01 6.23216431578E-01 6.42687192547E-01 6.62707737591E-01 6.83289503634E-01 7.04443859853E-01 7.26182078131E-01 7.48515301039E-01 7.71454507210E-01 7.95010473948E-01 8.19193736928E-01 8.44014546819E-01 8.69482822673E-01 8.95608101900E-01 9.22399486680E-01 9.49865586603E-01 9.78014457397E-01 1.00685353553E+00 1.03638956854E+00 1.06662854085E+00 1.09757559500E+00 1.12923494797E+00 1.16160980254E+00 1.19470225349E+00 1.22851318842E+00 1.26304218312E+00 1.29828739129E+00 1.33424542852E+00 1.37091125041E+00 1.40827802474E+00 1.44633699764E+00 1.48507735370E+00 1.52448607006E+00 1.56454776451E+00 1.60524453761E+00 1.64655580915E+00 1.68845814883E+00 1.73092510179E+00 1.77392700895E+00 1.81743082282E+00 1.86139991912E+00 1.90579390488E+00 1.95056842364E+00 1.99567495859E+00 2.04106063457E+00 2.08666802002E+00 2.13243493006E+00 2.17829423214E+00 2.22417365574E+00 2.26999560797E+00 2.31567699692E+00 2.36112906495E+00 2.40625723442E+00 2.45096096826E+00 2.49513364852E+00 2.53866247590E+00 2.58142839364E+00 2.62330603965E+00 2.66416373072E+00 2.70386348302E+00 2.74226107377E+00 2.77920614850E+00 2.81454237939E+00 2.84810767991E+00 2.87973448133E+00 2.90925007715E+00 2.93647704123E+00 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