Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 13 10 15 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5D 5 2 10.00 0.00000000000 2.30000000000 -2.59717708400 6S 6 0 2.00 0.00000000000 2.50000000000 -1.65027636200 6P 6 1 2.00 0.00000000000 2.50000000000 -0.86130888600 0 Version Number Bi Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 15.00000000000 Z valence -184.17425662400 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 899 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 2.00 0.00000000000E+00 6.89403751357E-10 1.39625984177E-09 2.12101007930E-09 2.86410745645E-09 3.62601643326E-09 4.40721322765E-09 5.20818611305E-09 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9.80671448054E-12 9.61421463639E-12 9.38366123545E-12 9.10816888712E-12 8.78784656027E-12 8.41571804601E-12 7.98735639430E-12 7.50009718205E-12 6.94361523003E-12 6.31756161798E-12 5.61215199167E-12 4.82174498380E-12 3.93938487491E-12 2.95429566868E-12 1.86172730092E-12 6.50313571164E-13 -6.90785691827E-13 -2.16940660134E-12 -3.80256995941E-12 -5.59740883770E-12 -7.57070255345E-12 -9.73692150389E-12 -1.21102697884E-11 -1.47126921243E-11 -1.75566386866E-11 -2.06662901957E-11 -2.40625287396E-11 -2.77662328084E-11 -3.18095808667E-11 -3.62108152409E-11 -4.10055327563E-11 -4.62238478951E-11 -5.18976722573E-11 -5.80698800128E-11 -6.47738870498E-11 -7.20555344704E-11 -7.99618741422E-11 -8.85395071370E-11 -9.78497410944E-11 -1.07941653630E-10 -1.18884182871E-10 -1.30742420251E-10 -1.43590754351E-10 -1.57504869551E-10 -1.72577377643E-10 -1.88888991290E-10 -2.06546659972E-10 -2.25654150702E-10 -2.46322557474E-10 -2.68686933078E-10 -2.92866345484E-10 -3.19014631340E-10 -3.47283749611E-10 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-2.17972952508E-08 -2.35081782387E-08 -2.53526463851E-08 -2.73410984270E-08 -2.94847973516E-08 -3.17957993765E-08 -3.42871594163E-08 -3.69729494137E-08 -3.98682810936E-08 -4.29895565988E-08 -4.63542998918E-08 -4.99815337157E-08 -5.38917057755E-08 -5.81068388467E-08 -6.26507510496E-08 -6.75489869784E-08 -7.28292119056E-08 -7.85211583428E-08 -8.46569064633E-08 -9.12710693934E-08 -9.84008648789E-08 -1.06086502935E-07 -1.14371273991E-07 -1.23301844168E-07 -1.32928579597E-07 -1.43305627197E-07 -1.54491503016E-07 -1.66549196306E-07 -1.79546596505E-07 -1.93556983491E-07 -2.08659169223E-07 -2.24938263796E-07 -2.42485932836E-07 -2.61400953056E-07 -2.81789944502E-07 -3.03767578906E-07 -3.27457689294E-07 -3.52993652616E-07 -3.80519202892E-07 -4.10189407322E-07 -4.42171195369E-07 -4.76644687995E-07 -5.13803960429E-07 -5.53858136311E-07 -5.97032840445E-07 -6.43570937625E-07 -6.93734516903E-07 -7.47805909013E-07 -8.06089446470E-07 -8.68913303951E-07 -9.36630942076E-07 -1.00962360489E-06 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-5.37729240930E-05 -5.79591087372E-05 -6.24710619137E-05 -6.73341195352E-05 -7.25755856785E-05 -7.82248861813E-05 -8.43137315129E-05 -9.08762955594E-05 -9.79494056877E-05 -1.05572747995E-04 -1.13789090526E-04 -1.22644518711E-04 -1.32188695772E-04 -1.42475137451E-04 -1.53561510150E-04 -1.65509953695E-04 -1.78387424056E-04 -1.92266069127E-04 -2.07223627238E-04 -2.23343859569E-04 -2.40717016712E-04 -2.59440335239E-04 -2.79618581524E-04 -3.01364628085E-04 -3.24800079725E-04 -3.50055946888E-04 -3.77273365448E-04 -4.06604380240E-04 -4.38212780056E-04 -4.72274999518E-04 -5.08981092220E-04 -5.48535770029E-04 -5.91159530907E-04 -6.37089864329E-04 -6.86582550808E-04 -7.39913061109E-04 -7.97378055661E-04 -8.59297003060E-04 -9.26013916181E-04 -9.97899216454E-04 -1.07535174509E-03 -1.15880091254E-03 -1.24870901971E-03 -1.34557374358E-03 -1.44993080817E-03 -1.56235685677E-03 -1.68347252567E-03 -1.81394575688E-03 -1.95449533947E-03 -2.10589471667E-03 -2.26897606931E-03 -2.44463468406E-03 -2.63383365290E-03 -2.83760889124E-03 -3.05707452491E-03 -3.29342865570E-03 -3.54795952690E-03 -3.82205213309E-03 -4.11719527653E-03 -4.43498911848E-03 -4.77715324945E-03 -5.14553529793E-03 -5.54212013678E-03 -5.96903968888E-03 -6.42858339041E-03 -6.92320934064E-03 -7.45555616148E-03 -8.02845563557E-03 -8.64494612069E-03 -9.30828681125E-03 -1.00219728716E-02 -1.07897514627E-02 -1.16156387451E-02 -1.25039378276E-02 -1.34592577536E-02 -1.44865335216E-02 -1.55910471646E-02 -1.67784499388E-02 -1.80547855929E-02 -1.94265147627E-02 -2.09005404714E-02 -2.24842347122E-02 -2.41854661219E-02 -2.60126286594E-02 -2.79746712606E-02 -3.00811283831E-02 -3.23421513035E-02 -3.47685400946E-02 -3.73717760363E-02 -4.01640543079E-02 -4.31583166979E-02 -4.63682839775E-02 -4.98084876911E-02 -5.34943007733E-02 -5.74419666301E-02 -6.16686260599E-02 -6.61923412163E-02 -7.10321160513E-02 -7.62079120601E-02 -8.17406584802E-02 -8.76522556922E-02 -9.39655703344E-02 -1.00704420833E-01 -1.07893551297E-01 -1.15558592026E-01 -1.23726004339E-01 -1.32423007089E-01 -1.41677482377E-01 -1.51517857016E-01 -1.61972956583E-01 -1.73071828175E-01 -1.84843527569E-01 -1.97316866518E-01 -2.10520114850E-01 -2.24480652268E-01 -2.39224563958E-01 -2.54776173630E-01 -2.71157507743E-01 -2.88387683564E-01 -3.06482214141E-01 -3.25452222639E-01 -3.45303558310E-01 -3.66035806985E-01 -3.87641188340E-01 -4.10103333462E-01 -4.33395936566E-01 -4.57481275711E-01 -4.82308599547E-01 -5.07812378336E-01 -5.33910421031E-01 -5.60501863271E-01 -5.87465035296E-01 -6.14655224979E-01 -6.41902356643E-01 -6.69008615213E-01 -6.95746054209E-01 -7.21854236972E-01 -7.47037974360E-01 -7.70965235968E-01 -7.93265330120E-01 -8.13527466752E-01 -8.31299838724E-01 -8.46089381923E-01 -8.57362399110E-01 -8.64546261389E-01 -8.67032429301E-01 -8.64181064810E-01 -8.55327534916E-01 -8.39791132949E-01 -8.16886367342E-01 -7.85937182923E-01 -7.46294485841E-01 -6.97357336650E-01 -6.38598148395E-01 -5.69592176742E-01 -4.90051505036E-01 -3.99863602417E-01 -2.99134357157E-01 -1.88235244300E-01 -6.78539657883E-02 6.09525195353E-02 1.96704197343E-01 3.37445730911E-01 4.80698872294E-01 6.23423730905E-01 7.61994322079E-01 8.92195278815E-01 1.00924827784E+00 1.10787856349E+00 1.18243384800E+00 1.22706964889E+00 1.23601650528E+00 1.20394507965E+00 1.12644435574E+00 1.00062537349E+00 8.25451203573E-01 6.26251968756E-01 4.17684235440E-01 2.21677701062E-01 6.86510442508E-02 1.40047827178E-03 -4.00745433530E-05 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 5.91194557140E+00 1 2 6.00022727010E-01 2 2 9.40221827013E-01 3 3 5.48362580265E+00 3 4 3.30959367855E+00 4 4 3.79023323897E+00 5 5 1.16744834624E+02 5 6 -1.28411206225E+02 6 6 1.41212539581E+02 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.00000000000E+00 2 1.00000000000E+00 3 1.00000000000E+00 4 1.00000000000E+00 5 1.00000000000E+00 1 1 0 i j (l(j)) -2.52699573533E-01 Q_int 0.00000000000E+00 2.72944066463E-19 1.11958963127E-18 2.58352005842E-18 4.71091197023E-18 7.55067728681E-18 1.11546127780E-17 1.55775575186E-17 2.08775586583E-17 2.71160459385E-17 3.43580154106E-17 4.26722228348E-17 5.21313872612E-17 6.28124053227E-17 7.47965767959E-17 8.81698420143E-17 1.03023031749E-16 1.19452130205E-16 1.37558551810E-16 1.57449432513E-16 1.79237936345E-16 2.03043578034E-16 2.28992562496E-16 2.57218142095E-16 2.87860992572E-16 3.21069608618E-16 3.57000720116E-16 3.95819730101E-16 4.37701175582E-16 4.82829212397E-16 5.31398125341E-16 5.83612864889E-16 6.39689611863E-16 6.99856371519E-16 7.64353598538E-16 8.33434854551E-16 9.07367499855E-16 9.86433421091E-16 1.07092979675E-15 1.16116990245E-15 1.25748395802E-15 1.36022001861E-15 1.46974491201E-15 1.58644522460E-15 1.71072833851E-15 1.84302352253E-15 1.98378307949E-15 2.13348355330E-15 2.29262699833E-15 2.46174231470E-15 2.64138665262E-15 2.83214688951E-15 3.03464118351E-15 3.24952060749E-15 3.47747086746E-15 3.71921411000E-15 3.97551082307E-15 4.24716183516E-15 4.53501041773E-15 4.83994449633E-15 5.16289897603E-15 5.50485818686E-15 5.86685845569E-15 6.24999081085E-15 6.65540382644E-15 7.08430661344E-15 7.53797196526E-15 8.01773966556E-15 8.52501996677E-15 9.06129724811E-15 9.62813386225E-15 1.02271741804E-14 1.08601488458E-14 1.15288792472E-14 1.22352822215E-14 1.29813750008E-14 1.37692804127E-14 1.46012323494E-14 1.54795815182E-14 1.64068014892E-14 1.73854950527E-14 1.84184009063E-14 1.95084006845E-14 2.06585263514E-14 2.18719679737E-14 2.31520818935E-14 2.45023993229E-14 2.59266353797E-14 2.74286985890E-14 2.90127008736E-14 3.06829680585E-14 3.24440509156E-14 3.43007367771E-14 3.62580617462E-14 3.83213235358E-14 4.04960949675E-14 4.27882381653E-14 4.52039194792E-14 4.77496251754E-14 5.04321779347E-14 5.32587541979E-14 5.62369024040E-14 5.93745621653E-14 6.26800844286E-14 6.61622526727E-14 6.98303051952E-14 7.36939585453E-14 7.77634321604E-14 8.20494742690E-14 8.65633891246E-14 9.13170656391E-14 9.63230074875E-14 1.01594364759E-13 1.07144967235E-13 1.12989359374E-13 1.19142837102E-13 1.25621486478E-13 1.32442224360E-13 1.39622841155E-13 1.47182045759E-13 1.55139512814E-13 1.63515932385E-13 1.72333062194E-13 1.81613782531E-13 1.91382153989E-13 2.01663478159E-13 2.12484361448E-13 2.23872782168E-13 2.35858161072E-13 2.48471435509E-13 2.61745137393E-13 2.75713475166E-13 2.90412419975E-13 3.05879796267E-13 3.22155377043E-13 3.39280983994E-13 3.57300592779E-13 3.76260443709E-13 3.96209158111E-13 4.17197860662E-13 4.39280308005E-13 4.62513023967E-13 4.86955441710E-13 5.12670053185E-13 5.39722566254E-13 5.68182069869E-13 5.98121207738E-13 6.29616360894E-13 6.62747839636E-13 6.97600085321E-13 7.34261882507E-13 7.72826581985E-13 8.13392335248E-13 8.56062341003E-13 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