Generated using Vanderbilt code, version 7 3 4 Author: Seungwu Han Generation date: 4 2 2003 Vanadium PBE with semicore states in valence 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 10.00000000000 2.10000000000 -5.16208074300 3P 3 1 6.00 10.00000000000 2.00000000000 -3.23699257000 4S 4 0 2.00 10.00000000000 2.10000000000 -0.34560292800 3D 3 2 3.00 10.00000000000 2.20000000000 -0.37960266700 4P 4 1 0.00 10.00000000000 2.00000000000 -0.10612452000 0 Version Number V Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 13.00000000000 Z valence -143.12114820500 Total energy 25.000000 100.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 853 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 4S 0 2.00 3D 2 3.00 4P 1 0.00 0.00000000000E+00 1.84220909043E-06 3.71590817425E-06 5.62163552895E-06 7.55993863312E-06 9.53137432374E-06 1.15365089561E-05 1.35759185666E-05 1.56501890382E-05 1.77599162687E-05 1.99057063417E-05 2.20881757014E-05 2.43079513289E-05 2.65656709228E-05 2.88619830822E-05 3.11975474933E-05 3.35730351184E-05 3.59891283892E-05 3.84465214025E-05 4.09459201198E-05 4.34880425700E-05 4.60736190557E-05 4.87033923629E-05 5.13781179747E-05 5.40985642879E-05 5.68655128342E-05 5.96797585042E-05 6.25421097764E-05 6.54533889488E-05 6.84144323757E-05 7.14260907075E-05 7.44892291353E-05 7.76047276397E-05 8.07734812429E-05 8.39964002666E-05 8.72744105931E-05 9.06084539313E-05 9.39994880873E-05 9.74484872396E-05 1.00956442219E-04 1.04524360793E-04 1.08153267955E-04 1.11844206221E-04 1.15598235926E-04 1.19416435529E-04 1.23299901926E-04 1.27249750761E-04 1.31267116749E-04 1.35353154002E-04 1.39509036359E-04 1.43735957726E-04 1.48035132413E-04 1.52407795493E-04 1.56855203145E-04 1.61378633024E-04 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9.46408976879E-01 8.97734733258E-01 8.46101362583E-01 7.92189252415E-01 7.36828985149E-01 6.81013207936E-01 6.25908578132E-01 5.72868282623E-01 5.23446079013E-01 4.79413463501E-01 4.43106634167E-01 4.07361525060E-01 3.71503128438E-01 3.34945372604E-01 2.96997127705E-01 2.56963836837E-01 2.14304947309E-01 1.68917642385E-01 1.21560072078E-01 7.45236519191E-02 3.25427121928E-02 4.78189897285E-03 -3.47842146833E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 6 2 Beta L 593 0.00000000000E+00 1.04006792281E-17 -1.08465003803E-11 -9.99191718243E-12 -1.02925472884E-11 -1.04819602493E-11 -1.06845746776E-11 -1.08877716725E-11 -1.10924515536E-11 -1.12980639917E-11 -1.15042092513E-11 -1.17104731315E-11 -1.19162611489E-11 -1.21210620861E-11 -1.23242811569E-11 -1.25252443176E-11 -1.27232206951E-11 -1.29175277939E-11 -1.31070885089E-11 -1.32913618611E-11 -1.34689835932E-11 -1.36391587472E-11 -1.38006352515E-11 -1.39522185790E-11 -1.40925155988E-11 -1.42201068844E-11 -1.43336798488E-11 -1.44311468740E-11 -1.45112832378E-11 -1.45717082950E-11 -1.46107021747E-11 -1.46259529266E-11 -1.46150773178E-11 -1.45758141181E-11 -1.45053943250E-11 -1.44007368833E-11 -1.42592607936E-11 -1.40772729615E-11 -1.38515023427E-11 -1.35784340471E-11 -1.32537688363E-11 -1.28737705378E-11 -1.24334135207E-11 -1.19280497969E-11 -1.13535346471E-11 -1.07025663414E-11 -9.97143139044E-12 -9.15274208317E-12 -8.24037758865E-12 -7.22759637442E-12 -6.10610041911E-12 -4.86998148334E-12 -3.50889454022E-12 -2.01543282986E-12 -3.79159282623E-13 1.40883243912E-12 3.35922120665E-12 5.48536662159E-12 7.79438923840E-12 1.03042341819E-11 1.30252079752E-11 1.59717751698E-11 1.91590019839E-11 2.26045129766E-11 2.63219179848E-11 3.03324923946E-11 3.46538661918E-11 3.93025745822E-11 4.43075644347E-11 4.96845732619E-11 5.54601809108E-11 6.16592484483E-11 6.83082736856E-11 7.54354909694E-11 8.30730093252E-11 9.12466293618E-11 9.99969114132E-11 1.09354766927E-10 1.19359334925E-10 1.30048788929E-10 1.41467020945E-10 1.53657200962E-10 1.66667353321E-10 1.80540155355E-10 1.95343132735E-10 2.11113343515E-10 2.27925987301E-10 2.45826582755E-10 2.64895704657E-10 2.85191172384E-10 3.06792082994E-10 3.29772907202E-10 3.54214988543E-10 3.80203913489E-10 4.07831862704E-10 4.37198179085E-10 4.68388120849E-10 5.01534464315E-10 5.36723500928E-10 5.74094801470E-10 6.13759188423E-10 6.55861591506E-10 7.00531169315E-10 7.47924486452E-10 7.98192855797E-10 8.51500542988E-10 9.08022953629E-10 9.67944386248E-10 1.03145839539E-09 1.09876313653E-09 1.17008480933E-09 1.24563984442E-09 1.32567214601E-09 1.41043942114E-09 1.50019828080E-09 1.59524843152E-09 1.69585375693E-09 1.80236401458E-09 1.91508491093E-09 2.03437929145E-09 2.16059546743E-09 2.29415046718E-09 2.43541479890E-09 2.58485608056E-09 2.74289441844E-09 2.91003946420E-09 3.08676732301E-09 3.27364052745E-09 3.47117988025E-09 3.68002527493E-09 3.90074699134E-09 4.13405175456E-09 4.38059987506E-09 4.64111930314E-09 4.91640041880E-09 5.20724820618E-09 5.51450107213E-09 5.83906992352E-09 6.18192057075E-09 6.54402204094E-09 6.92643685810E-09 7.33030078475E-09 7.75675812860E-09 8.20702671353E-09 8.68245787871E-09 9.18437669772E-09 9.71423549352E-09 1.02735763584E-08 1.08639566232E-08 1.14871052354E-08 1.21447854302E-08 1.28388468395E-08 1.35713206681E-08 1.43441992348E-08 1.51597509633E-08 1.60202546142E-08 1.69281052464E-08 1.78859151687E-08 1.88963652103E-08 1.99622567327E-08 2.10866170402E-08 2.22726098029E-08 2.35235195319E-08 2.48428272912E-08 2.62342727338E-08 2.77016723347E-08 2.92491594021E-08 3.08809774598E-08 3.26017084821E-08 3.44160929091E-08 3.63291424852E-08 3.83461752713E-08 4.04727568205E-08 4.27146963028E-08 4.50782639738E-08 4.75698900795E-08 5.01964440745E-08 5.29651660162E-08 5.58836040719E-08 5.89597762219E-08 6.22021120531E-08 6.56194572362E-08 6.92211930331E-08 7.30170187582E-08 7.70174916559E-08 8.12333226072E-08 8.56760599121E-08 9.03578280629E-08 9.52912187170E-08 1.00489766764E-07 1.05967468749E-07 1.11739252277E-07 1.17820575198E-07 1.24228134873E-07 1.30979026625E-07 1.38091639332E-07 1.45585113544E-07 1.53479612035E-07 1.61796467257E-07 1.70558075737E-07 1.79787995650E-07 1.89511047134E-07 1.99753386937E-07 2.10542444908E-07 2.21907282550E-07 2.33878336018E-07 2.46487647819E-07 2.59769064429E-07 2.73758038875E-07 2.88492204113E-07 3.04010652303E-07 3.20355170248E-07 3.37569123454E-07 3.55698683092E-07 3.74792076292E-07 3.94900308592E-07 4.16076901672E-07 4.38378230173E-07 4.61863766362E-07 4.86595962894E-07 5.12640467438E-07 5.40066754586E-07 5.68947448377E-07 5.99359378489E-07 6.31383314744E-07 6.65104063199E-07 7.00611196542E-07 7.37998806528E-07 7.77365847803E-07 8.18816797477E-07 8.62461176776E-07 9.08414692924E-07 9.56798693605E-07 1.00774125323E-06 1.06137709618E-06 1.11784773845E-06 1.17730252822E-06 1.23989830058E-06 1.30580030430E-06 1.37518251603E-06 1.44822775239E-06 1.52512878049E-06 1.60608807616E-06 1.69131916167E-06 1.78104640768E-06 1.87550595610E-06 1.97494691222E-06 2.07963014237E-06 2.18983174774E-06 2.30584124805E-06 2.42796359963E-06 2.55651984765E-06 2.69184765288E-06 2.83430258177E-06 2.98425867007E-06 3.14210961295E-06 3.30826963151E-06 3.48317479672E-06 3.66728372438E-06 3.86107947156E-06 4.06506991374E-06 4.27978980920E-06 4.50580192640E-06 4.74369809812E-06 4.99410162387E-06 5.25766850103E-06 5.53508767860E-06 5.82708655136E-06 6.13442843225E-06 6.45791743594E-06 6.79839995365E-06 7.15676602490E-06 7.53395293620E-06 7.93094607624E-06 8.34878340838E-06 8.78855638277E-06 9.25141396831E-06 9.73856482605E-06 1.02512810287E-05 1.07909013201E-05 1.13588337593E-05 1.19565609242E-05 1.25856422001E-05 1.32477184078E-05 1.39445163964E-05 1.46778541249E-05 1.54496414621E-05 1.62618925563E-05 1.71167227281E-05 1.80163603281E-05 1.89631486694E-05 1.99595543653E-05 2.10081721122E-05 2.21117326881E-05 2.32731089923E-05 2.44953243333E-05 2.57815594244E-05 2.71351614340E-05 2.85596517161E-05 3.00587357938E-05 3.16363131706E-05 3.32964848211E-05 3.50435682737E-05 3.68821047818E-05 3.88168718995E-05 4.08528994373E-05 4.29954742186E-05 4.52501655119E-05 4.76228273278E-05 5.01196217463E-05 5.27470316527E-05 5.55118774598E-05 5.84213361730E-05 6.14829573129E-05 6.47046856285E-05 6.80948781234E-05 7.16623286827E-05 7.54162891901E-05 7.93664921578E-05 8.35231790035E-05 8.78971234437E-05 9.24996594742E-05 9.73427138416E-05 1.02438830633E-04 1.07801211106E-04 1.13443738777E-04 1.19381024526E-04 1.25628436551E-04 1.32202142634E-04 1.39119153263E-04 1.46397361863E-04 1.54055593202E-04 1.62113651288E-04 1.70592368545E-04 1.79513660268E-04 1.88900581544E-04 1.98777384736E-04 2.09169581451E-04 2.20104009379E-04 2.31608898011E-04 2.43713945395E-04 2.56450386164E-04 2.69851081875E-04 2.83950593097E-04 2.98785276665E-04 3.14393371745E-04 3.30815103910E-04 3.48092780059E-04 3.66270899107E-04 3.85396266999E-04 4.05518111918E-04 4.26688211727E-04 4.48961021404E-04 4.72393817124E-04 4.97046833171E-04 5.22983420036E-04 5.50270204170E-04 5.78977248891E-04 6.09178242014E-04 6.40950671160E-04 6.74376025412E-04 7.09539994470E-04 7.46532688460E-04 7.85448861289E-04 8.26388148207E-04 8.69455311160E-04 9.14760511299E-04 9.62419566419E-04 1.01255425945E-03 1.06529262065E-03 1.12076926240E-03 1.17912570455E-03 1.24051072352E-03 1.30508072363E-03 1.37300012581E-03 1.44444176212E-03 1.51958730965E-03 1.59862773508E-03 1.68176375728E-03 1.76920634426E-03 1.86117722238E-03 1.95790941895E-03 2.05964782670E-03 2.16664980066E-03 2.27918576671E-03 2.39753989941E-03 2.52201077403E-03 2.65291210742E-03 2.79057349265E-03 2.93534119385E-03 3.08757896523E-03 3.24766891044E-03 3.41601239398E-03 3.59303097179E-03 3.77916739603E-03 3.97488663569E-03 4.18067697032E-03 4.39705110671E-03 4.62454738951E-03 4.86373100409E-03 5.11519530188E-03 5.37956313147E-03 5.65748826182E-03 5.94965685455E-03 6.25678899234E-03 6.57964031474E-03 6.91900366122E-03 7.27571084274E-03 7.65063445522E-03 8.04468978732E-03 8.45883679158E-03 8.89408215801E-03 9.35148144789E-03 9.83214134000E-03 1.03372219428E-02 1.08679392185E-02 1.14255674818E-02 1.20114420166E-02 1.26269617624E-02 1.32735921432E-02 1.39528679367E-02 1.46663963220E-02 1.54158599614E-02 1.62030202435E-02 1.70297205860E-02 1.78978899048E-02 1.88095461157E-02 1.97667998111E-02 2.07718580113E-02 2.18270280069E-02 2.29347213570E-02 2.40974579092E-02 2.53178700067E-02 2.65987066997E-02 2.79428381237E-02 2.93532598822E-02 3.08330975921E-02 3.23856113809E-02 3.40142005668E-02 3.57224082647E-02 3.75139261048E-02 3.93925989096E-02 4.13624294183E-02 4.34275829356E-02 4.55923919581E-02 4.78613607753E-02 5.02391698774E-02 5.27306803108E-02 5.53409378632E-02 5.80751769987E-02 6.09388246308E-02 6.39375035166E-02 6.70770353855E-02 7.03634436490E-02 7.38029556278E-02 7.74020043041E-02 8.11672294492E-02 8.51054780832E-02 8.92238041723E-02 9.35294674822E-02 9.80299314756E-02 1.02732860119E-01 1.07646113550E-01 1.12777742390E-01 1.18135980646E-01 1.23729236991E-01 1.29566084275E-01 1.35655247176E-01 1.42005587673E-01 1.48626088229E-01 1.55525832564E-01 1.62713983533E-01 1.70199758256E-01 1.77992399814E-01 1.86101145844E-01 1.94535192858E-01 2.03303657331E-01 2.12415531576E-01 2.21879635977E-01 2.31704565390E-01 2.41898631108E-01 2.52469796551E-01 2.63425607731E-01 2.74773116638E-01 2.86518799031E-01 2.98668464186E-01 3.11227158383E-01 3.24199059941E-01 3.37587367001E-01 3.51394176540E-01 3.65620355436E-01 3.80265402226E-01 3.95327300729E-01 4.10802363777E-01 4.26685068634E-01 4.42967882960E-01 4.59641081565E-01 4.76692555121E-01 4.94107609467E-01 5.11868757842E-01 5.29955504910E-01 5.48344125004E-01 5.67007433952E-01 5.85914557480E-01 6.05030695681E-01 6.24316887524E-01 6.43729774923E-01 6.63221371631E-01 6.82738836532E-01 7.02224257660E-01 7.21614447425E-01 7.40840755940E-01 7.59828903958E-01 7.78498843164E-01 7.96764646937E-01 8.14534438556E-01 8.31710363671E-01 8.48188612250E-01 8.63859499609E-01 8.78607611849E-01 8.92312026183E-01 9.04846612161E-01 9.16080424687E-01 9.25878195110E-01 9.34100931048E-01 9.40606630765E-01 9.45251122053E-01 9.47889029617E-01 9.48374879084E-01 9.46564338650E-01 9.42315602914E-01 9.35490915310E-01 9.25958227672E-01 9.13592987582E-01 8.98280041960E-01 8.79915641023E-01 8.58409517551E-01 8.33687015413E-01 8.05691228332E-01 7.74385108029E-01 7.39753487831E-01 7.01804964439E-01 6.60573567719E-01 6.16120145845E-01 5.68533381007E-01 5.17930351662E-01 4.64456548505E-01 4.08285258438E-01 3.49616229481E-01 2.88673547285E-01 2.25702666551E-01 1.60966574667E-01 9.47410993987E-02 2.73094313151E-02 -4.10440021996E-02 -1.10040082858E-01 -1.79411628377E-01 -2.48909629059E-01 -3.18308460354E-01 -3.87409256608E-01 -4.56040418240E-01 -5.24053998878E-01 -5.91316471528E-01 -6.57692132794E-01 -7.23017172616E-01 -7.87062259612E-01 -8.49481391304E-01 -9.09744806555E-01 -9.67054013591E-01 -1.02023756936E+00 -1.06762727283E+00 -1.10691609970E+00 -1.13500172334E+00 -1.14782314571E+00 -1.13954883786E+00 -1.12246125287E+00 -1.09400433325E+00 -1.05044828421E+00 -9.87620208958E-01 -9.01378016979E-01 -7.88484800435E-01 -6.47974058752E-01 -4.83273446077E-01 -3.05340415073E-01 -1.36823248345E-01 -2.15560417667E-02 1.58392896631E-03 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 2.32057905886E+00 1 2 -6.39583627072E+00 2 2 1.52027349348E+01 3 3 8.21877709751E+00 3 4 -1.30633058043E+01 4 4 1.98634948569E+01 5 5 5.56835887656E+01 5 6 5.89933684656E+01 6 6 6.25087440957E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.20000000000E+00 2 1.20000000000E+00 3 1.20000000000E+00 4 1.20000000000E+00 5 1.20000000000E+00 1 1 0 i j (l(j)) 1.12067105869E+00 Q_int 0.00000000000E+00 -4.95421530058E-12 -2.01570503618E-11 -4.61341373798E-11 -8.34321766678E-11 -1.32619713405E-10 -1.94287942029E-10 -2.69051539235E-10 -3.57549526589E-10 -4.60446163788E-10 -5.78431873639E-10 -7.12224199868E-10 -8.62568798904E-10 -1.03024046683E-09 -1.21604420273E-09 -1.42081630968E-09 -1.64542553478E-09 -1.89077424943E-09 -2.15779967147E-09 -2.44747513042E-09 -2.76081137754E-09 -3.09885794208E-09 -3.46270453546E-09 -3.85348250505E-09 -4.27236633916E-09 -4.72057522517E-09 -5.19937466256E-09 -5.71007813281E-09 -6.25404882810E-09 -6.83270144089E-09 -7.44750401653E-09 -8.09997987099E-09 -8.79170957610E-09 -9.52433301459E-09 -1.02995515074E-08 -1.11191300156E-08 -1.19848994199E-08 -1.28987588801E-08 -1.38626782770E-08 -1.48787007409E-08 -1.59489452679E-08 -1.70756094284E-08 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