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 -0.74003698200 6S 6 0 2.00 0.00000000000 1.85000000000 -0.52435801800 6P 6 1 0.00 0.00000000000 2.20000000000 -0.08736740000 0 Version Number Hg Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 12.00000000000 Z valence -107.44368269900 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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-6.95775843653E-01 -6.37470250057E-01 -5.72731587048E-01 -5.01747804069E-01 -4.24826790736E-01 -3.42406199456E-01 -2.55060875434E-01 -1.63506948694E-01 -6.86015423939E-02 2.86630574105E-02 1.27171960584E-01 2.25708138931E-01 3.22981853838E-01 4.17669827188E-01 5.08464482358E-01 5.94132841495E-01 6.73583610446E-01 7.45939469349E-01 8.10609568131E-01 8.67354538835E-01 9.16332920789E-01 9.58113605917E-01 9.93633730481E-01 1.02407531757E+00 1.05062707547E+00 1.07409032229E+00 1.09428070462E+00 1.10917078953E+00 1.11371839079E+00 1.09829574407E+00 1.04695117974E+00 9.32813245767E-01 7.58625558757E-01 5.83147153280E-01 4.17344249462E-01 2.68346089920E-01 1.43675244313E-01 5.12988019649E-02 -9.07809913219E-04 -9.71059151577E-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 2.21833780728E+01 1 2 5.18411615242E+00 2 2 2.47990900926E-01 3 3 -4.11366733425E-01 3 4 -3.85485525123E+00 4 4 1.70509322798E-01 5 5 5.72401082271E+00 5 6 -1.09889539801E+01 6 6 1.98581895900E+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)) 1.88907523121E+00 Q_int 0.00000000000E+00 6.71859527474E-13 2.73279385123E-12 6.25284834267E-12 1.13048284848E-11 1.79643999122E-11 2.63101919514E-11 3.64239047807E-11 4.83904203357E-11 6.22979170883E-11 7.82379888326E-11 9.63057676155E-11 1.16600050955E-10 1.39223433491E-10 1.64282443228E-10 1.91887682516E-10 2.22153973942E-10 2.55200511300E-10 2.91151015804E-10 3.30133897739E-10 3.72282423727E-10 4.17734889795E-10 4.66634800466E-10 5.19131054046E-10 5.75378134361E-10 6.35536309119E-10 6.99771835168E-10 7.68257170852E-10 8.41171195729E-10 9.18699437895E-10 1.00103430917E-09 1.08837534845E-09 1.18092947339E-09 1.27891124095E-09 1.38254311674E-09 1.49205575386E-09 1.60768828124E-09 1.72968860202E-09 1.85831370214E-09 1.99382996971E-09 2.13651352526E-09 2.28665056346E-09 2.44453770661E-09 2.61048237027E-09 2.78480314156E-09 2.96783017046E-09 3.15990557453E-09 3.36138385766E-09 3.57263234316E-09 3.79403162179E-09 4.02597601521E-09 4.26887405530E-09 4.52314898007E-09 4.78923924654E-09 5.06759906123E-09 5.35869892899E-09 5.66302622053E-09 5.98108575958E-09 6.31340043013E-09 6.66051180451E-09 7.02298079310E-09 7.40138831625E-09 7.79633599932E-09 8.20844689152E-09 8.63836620940E-09 9.08676210587E-09 9.55432646553E-09 1.00417757273E-08 1.05498517352E-08 1.10793226185E-08 1.16309837013E-08 1.22056584445E-08 1.28041994187E-08 1.34274893115E-08 1.40764419684E-08 1.47520034699E-08 1.54551532454E-08 1.61869052250E-08 1.69483090306E-08 1.77404512083E-08 1.85644565024E-08 1.94214891731E-08 2.03127543595E-08 2.12394994887E-08 2.22030157336E-08 2.32046395202E-08 2.42457540865E-08 2.53277910945E-08 2.64522322976E-08 2.76206112647E-08 2.88345151630E-08 3.00955866024E-08 3.14055255419E-08 3.27660912618E-08 3.41791044029E-08 3.56464490757E-08 3.71700750407E-08 3.87519999642E-08 4.03943117502E-08 4.20991709523E-08 4.38688132678E-08 4.57055521168E-08 4.76117813093E-08 4.95899778031E-08 5.16427045561E-08 5.37726134755E-08 5.59824484675E-08 5.82750485915E-08 6.06533513211E-08 6.31203959169E-08 6.56793269133E-08 6.83333977255E-08 7.10859743780E-08 7.39405393610E-08 7.69006956179E-08 7.99701706687E-08 8.31528208735E-08 8.64526358419E-08 8.98737429918E-08 9.34204122641E-08 9.70970609973E-08 1.00908258969E-07 1.04858733607E-07 1.08953375381E-07 1.13197243375E-07 1.17595571051E-07 1.22153772208E-07 1.26877447143E-07 1.31772389025E-07 1.36844590482E-07 1.42100250415E-07 1.47545781040E-07 1.53187815176E-07 1.59033213774E-07 1.65089073707E-07 1.71362735822E-07 1.77861793267E-07 1.84594100105E-07 1.91567780210E-07 1.98791236482E-07 2.06273160356E-07 2.14022541653E-07 2.22048678754E-07 2.30361189122E-07 2.38970020185E-07 2.47885460588E-07 2.57118151824E-07 2.66679100264E-07 2.76579689596E-07 2.86831693685E-07 2.97447289869E-07 3.08439072712E-07 3.19820068218E-07 3.31603748533E-07 3.43804047145E-07 3.56435374598E-07 3.69512634744E-07 3.83051241546E-07 3.97067136450E-07 4.11576806347E-07 4.26597302152E-07 4.42146258002E-07 4.58241911120E-07 4.74903122342E-07 4.92149397349E-07 5.10000908615E-07 5.28478518104E-07 5.47603800740E-07 5.67399068666E-07 5.87887396332E-07 6.09092646441E-07 6.31039496763E-07 6.53753467870E-07 6.77260951810E-07 7.01589241753E-07 7.26766562644E-07 7.52822102899E-07 7.79786047178E-07 8.07689610263E-07 8.36565072097E-07 8.66445814007E-07 8.97366356154E-07 9.29362396261E-07 9.62470849652E-07 9.96729890649E-07 1.03217899538E-06 1.06885898603E-06 1.10681207660E-06 1.14608192024E-06 1.18671365814E-06 1.22875397011E-06 1.27225112690E-06 1.31725504427E-06 1.36381733885E-06 1.41199138601E-06 1.46183237957E-06 1.51339739363E-06 1.56674544643E-06 1.62193756644E-06 1.67903686066E-06 1.73810858518E-06 1.79922021829E-06 1.86244153589E-06 1.92784468958E-06 1.99550428739E-06 2.06549747716E-06 2.13790403286E-06 2.21280644375E-06 2.29029000668E-06 2.37044292134E-06 2.45335638896E-06 2.53912471416E-06 2.62784541038E-06 2.71961930888E-06 2.81455067135E-06 2.91274730643E-06 3.01432069016E-06 3.11938609049E-06 3.22806269604E-06 3.34047374921E-06 3.45674668386E-06 3.57701326755E-06 3.70140974870E-06 3.83007700875E-06 3.96316071939E-06 4.10081150519E-06 4.24318511178E-06 4.39044257963E-06 4.54275042383E-06 4.70028081988E-06 4.86321179587E-06 5.03172743110E-06 5.20601806147E-06 5.38628049188E-06 5.57271821573E-06 5.76554164195E-06 5.96496832973E-06 6.17122323112E-06 6.38453894202E-06 6.60515596150E-06 6.83332296003E-06 7.06929705682E-06 7.31334410644E-06 7.56573899532E-06 7.82676594821E-06 8.09671884501E-06 8.37590154847E-06 8.66462824283E-06 8.96322378410E-06 9.27202406214E-06 9.59137637499E-06 9.92163981602E-06 1.02631856740E-05 1.06163978471E-05 1.09816732702E-05 1.13594223579E-05 1.17500694612E-05 1.21540533407E-05 1.25718276549E-05 1.30038614665E-05 1.34506397642E-05 1.39126640031E-05 1.43904526637E-05 1.48845418288E-05 1.53954857813E-05 1.59238576208E-05 1.64702499028E-05 1.70352752977E-05 1.76195672738E-05 1.82237808024E-05 1.88485930873E-05 1.94947043187E-05 2.01628384533E-05 2.08537440198E-05 2.15681949528E-05 2.23069914543E-05 2.30709608844E-05 2.38609586830E-05 2.46778693213E-05 2.55226072871E-05 2.63961181025E-05 2.72993793762E-05 2.82334018924E-05 2.91992307350E-05 3.01979464515E-05 3.12306662551E-05 3.22985452688E-05 3.34027778104E-05 3.45445987218E-05 3.57252847435E-05 3.69461559350E-05 3.82085771442E-05 3.95139595257E-05 4.08637621117E-05 4.22594934346E-05 4.37027132063E-05 4.51950340534E-05 4.67381233113E-05 4.83337048792E-05 4.99835611383E-05 5.16895349348E-05 5.34535316298E-05 5.52775212189E-05 5.71635405241E-05 5.91136954595E-05 6.11301633736E-05 6.32151954716E-05 6.53711193194E-05 6.76003414324E-05 6.99053499524E-05 7.22887174153E-05 7.47531036116E-05 7.73012585453E-05 7.99360254920E-05 8.26603441612E-05 8.54772539653E-05 8.83898974002E-05 9.14015235395E-05 9.45154916476E-05 9.77352749156E-05 1.01064464323E-04 1.04506772630E-04 1.08066038509E-04 1.11746230808E-04 1.15551452967E-04 1.19485947579E-04 1.23554101108E-04 1.27760448763E-04 1.32109679544E-04 1.36606641454E-04 1.41256346884E-04 1.46063978192E-04 1.51034893459E-04 1.56174632448E-04 1.61488922760E-04 1.66983686200E-04 1.72665045364E-04 1.78539330437E-04 1.84613086236E-04 1.90893079478E-04 1.97386306305E-04 2.04100000059E-04 2.11041639315E-04 2.18218956203E-04 2.25639944988E-04 2.33312870963E-04 2.41246279630E-04 2.49449006196E-04 2.57930185388E-04 2.66699261607E-04 2.75765999418E-04 2.85140494401E-04 2.94833184363E-04 3.04854860940E-04 3.15216681582E-04 3.25930181948E-04 3.37007288720E-04 3.48460332852E-04 3.60302063266E-04 3.72545661014E-04 3.85204753915E-04 3.98293431692E-04 4.11826261620E-04 4.25818304702E-04 4.40285132395E-04 4.55242843900E-04 4.70708084040E-04 4.86698061740E-04 5.03230569130E-04 5.20324001306E-04 5.37997376744E-04 5.56270358414E-04 5.75163275612E-04 5.94697146515E-04 6.14893701518E-04 6.35775407349E-04 6.57365491997E-04 6.79687970497E-04 7.02767671569E-04 7.26630265174E-04 7.51302290989E-04 7.76811187855E-04 8.03185324211E-04 8.30454029566E-04 8.58647627024E-04 8.87797466922E-04 9.17935961590E-04 9.49096621298E-04 9.81314091405E-04 1.01462419078E-03 1.04906395149E-03 1.08467165989E-03 1.12148689900E-03 1.15955059243E-03 1.19890504970E-03 1.23959401310E-03 1.28166270622E-03 1.32515788396E-03 1.37012788439E-03 1.41662268224E-03 1.46469394426E-03 1.51439508644E-03 1.56578133309E-03 1.61890977805E-03 1.67383944780E-03 1.73063136684E-03 1.78934862516E-03 1.85005644807E-03 1.91282226833E-03 1.97771580071E-03 2.04480911911E-03 2.11417673617E-03 2.18589568571E-03 2.26004560780E-03 2.33670883677E-03 2.41597049214E-03 2.49791857266E-03 2.58264405345E-03 2.67024098643E-03 2.76080660411E-03 2.85444142690E-03 2.95124937396E-03 3.05133787783E-03 3.15481800286E-03 3.26180456765E-03 3.37241627150E-03 3.48677582527E-03 3.60501008643E-03 3.72725019873E-03 3.85363173655E-03 3.98429485406E-03 4.11938443930E-03 4.25905027352E-03 4.40344719578E-03 4.55273527300E-03 4.70707997579E-03 4.86665236002E-03 5.03162925455E-03 5.20219345511E-03 5.37853392472E-03 5.56084600070E-03 5.74933160858E-03 5.94419948319E-03 6.14566539692E-03 6.35395239575E-03 6.56929104290E-03 6.79191967073E-03 7.02208464081E-03 7.26004061271E-03 7.50605082161E-03 7.76038736505E-03 8.02333149916E-03 8.29517394466E-03 8.57621520288E-03 8.86676588219E-03 9.16714703516E-03 9.47769050670E-03 9.79873929373E-03 1.01306479165E-02 1.04737828019E-02 1.08285226799E-02 1.11952589920E-02 1.15743963135E-02 1.19663527896E-02 1.23715605854E-02 1.27904663502E-02 1.32235316978E-02 1.36712337007E-02 1.41340654020E-02 1.46125363424E-02 1.51071731050E-02 1.56185198767E-02 1.61471390285E-02 1.66936117133E-02 1.72585384839E-02 1.78425399295E-02 1.84462573328E-02 1.90703533484E-02 1.97155127015E-02 2.03824429094E-02 2.10718750254E-02 2.17845644057E-02 2.25212915005E-02 2.32828626698E-02 2.40701110237E-02 2.48838972892E-02 2.57251107041E-02 2.65946699370E-02 2.74935240367E-02 2.84226534091E-02 2.93830708253E-02 3.03758224581E-02 3.14019889515E-02 3.24626865204E-02 3.35590680841E-02 3.46923244329E-02 3.58636854287E-02 3.70744212409E-02 3.83258436179E-02 3.96193071958E-02 4.09562108437E-02 4.23379990480E-02 4.37661633352E-02 4.52422437349E-02 4.67678302833E-02 4.83445645679E-02 4.99741413147E-02 5.16583100178E-02 5.33988766128E-02 5.51977051950E-02 5.70567197812E-02 5.89779061187E-02 6.09633135389E-02 6.30150568588E-02 6.51353183287E-02 6.73263496286E-02 6.95904739113E-02 7.19300878946E-02 7.43476640023E-02 7.68457525526E-02 7.94269839968E-02 8.20940712053E-02 8.48498118029E-02 8.76970905519E-02 9.06388817832E-02 9.36782518740E-02 9.68183617728E-02 1.00062469569E-01 1.03413933108E-01 1.06876212647E-01 1.10452873556E-01 1.14147589054E-01 1.17964142988E-01 1.21906432642E-01 1.25978471579E-01 1.30184392520E-01 1.34528450240E-01 1.39015024487E-01 1.43648622929E-01 1.48433884100E-01 1.53375580367E-01 1.58478620890E-01 1.63748054587E-01 1.69189073081E-01 1.74807013633E-01 1.80607362047E-01 1.86595755544E-01 1.92777985583E-01 1.99160000635E-01 2.05747908885E-01 2.12547980855E-01 2.19566651936E-01 2.26810524810E-01 2.34286371749E-01 2.42001136775E-01 2.49961937661E-01 2.58176067747E-01 2.66650997567E-01 2.75394376243E-01 2.84414032638E-01 2.93717976230E-01 3.03314397685E-01 3.13211669103E-01 3.23418343889E-01 3.33943156231E-01 3.44795020139E-01 3.55983028008E-01 3.67516448664E-01 3.79404724841E-01 3.91657470053E-01 4.04284464798E-01 4.17295652052E-01 4.30701131983E-01 4.44511155833E-01 4.58736118899E-01 4.73386552551E-01 4.88473115200E-01 5.04006582161E-01 5.19997834308E-01 5.36457845454E-01 5.53397668356E-01 5.70828419251E-01 5.88761260827E-01 6.07207383527E-01 6.26177985071E-01 6.45684248081E-01 6.65737315702E-01 6.86348265071E-01 7.07528078533E-01 7.29287612443E-01 7.51637563428E-01 7.74588431962E-01 7.98150483095E-01 8.22333704195E-01 8.47147759530E-01 8.72601941535E-01 8.98705118591E-01 9.25465679147E-01 9.52891472018E-01 9.80989742669E-01 1.00976706533E+00 1.03922927072E+00 1.06938136931E+00 1.10022746978E+00 1.13177069267E+00 1.16401307898E+00 1.19695549354E+00 1.23059752308E+00 1.26493736876E+00 1.29997173315E+00 1.33569570147E+00 1.37210261706E+00 1.40918395094E+00 1.44692916560E+00 1.48532557275E+00 1.52435818536E+00 1.56400956387E+00 1.60425965678E+00 1.64508563573E+00 1.68646172549E+00 1.72835902894E+00 1.77074534757E+00 1.81358499798E+00 1.85683862491E+00 1.90046301139E+00 1.94441088699E+00 1.98863073490E+00 2.03306659894E+00 2.07765789175E+00 2.12233920536E+00 2.16704012584E+00 2.21168505361E+00 2.25619303133E+00 2.30047758149E+00 2.34444655606E+00 2.38800200068E+00 2.43104003633E+00 2.47345076142E+00 2.51511817765E+00 2.55592014336E+00 2.59572835814E+00 2.63440838283E+00 2.67181969957E+00 2.70781581633E+00 2.74224442119E+00 2.77494759141E+00 2.80576206291E+00 2.83451956579E+00 2.86104723178E+00 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