Generated using Vanderbilt code, version 7 3 4 Author: unknown Generation date: 25 12 2005 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.10000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 1S 1 0 2.00 0.75000000000 1.10000000000 -3.84887538202 2S 2 0 0.80 0.75000000000 1.10000000000 -0.22561932880 2P 2 1 0.20 0.75000000000 1.10000000000 -0.09417916636 0 Version Number Li Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ B88 P86 BP Exchange-Correlation functional 3.00000000000 Z valence -14.59789872839 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 751 Number of points in mesh 3 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 1S 0 2.00 2S 0 1.00 2P 1 0.00 0.00000000000E+00 5.10846319546E-06 1.03027809112E-05 1.55843960465E-05 2.09547757508E-05 2.64154118307E-05 3.19678211647E-05 3.76135461243E-05 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4.73805261725E-01 4.87235114769E-01 5.00945303644E-01 5.14934092041E-01 5.29198996430E-01 5.43736725895E-01 5.58543109449E-01 5.73613028941E-01 5.88940341072E-01 6.04517796868E-01 6.20336958733E-01 6.36388110443E-01 6.52660162143E-01 6.69140553534E-01 6.85815148035E-01 7.02668124826E-01 7.19681864458E-01 7.36836829669E-01 7.54111440816E-01 7.71481945909E-01 7.88922285833E-01 8.06403955209E-01 8.23895856158E-01 8.41364150310E-01 8.58772104824E-01 8.76079934231E-01 8.93244638542E-01 9.10219841649E-01 9.26955621964E-01 9.43398345538E-01 9.59490498281E-01 9.75170517600E-01 9.90372625029E-01 1.00502666572E+00 1.01905794925E+00 1.03238709948E+00 1.04492991205E+00 1.05659722619E+00 1.06729480862E+00 1.07692325396E+00 1.08537791303E+00 1.09254883643E+00 1.09832075645E+00 1.10257309972E+00 1.10518003972E+00 1.10601059587E+00 1.10492878822E+00 1.10179384561E+00 1.09646049019E+00 1.08877929148E+00 1.07859711078E+00 1.06575764160E+00 1.05010205634E+00 1.03146977276E+00 1.00969935584E+00 9.84629559498E-01 9.56100536042E-01 9.23955212754E-01 8.88040869976E-01 8.48210915633E-01 8.04326895370E-01 7.56260735923E-01 7.03897253798E-01 6.47136935548E-01 5.85899014835E-01 5.20124850382E-01 4.49781631295E-01 3.74866409448E-01 2.95410468011E-01 2.11484038309E-01 1.23201344150E-01 3.07259825006E-02 -6.57233960753E-02 -1.65867129940E-01 -2.69358357007E-01 -3.75776667635E-01 -4.84621666695E-01 -5.95306575559E-01 -7.07151998125E-01 -8.19380035427E-01 -9.31108976770E-01 -1.04134882274E+00 -1.14899800021E+00 -1.25284165196E+00 -1.35155201590E+00 -1.44369147313E+00 -1.52771898937E+00 -1.60200079501E+00 -1.66482631907E+00 -1.71443058711E+00 -1.74902450032E+00 -1.76683468780E+00 -1.76615490737E+00 -1.74541134135E+00 -1.70324451394E+00 -1.63861105167E+00 -1.55090905302E+00 -1.44013145889E+00 -1.30705257607E+00 -1.15345376619E+00 -9.82395308790E-01 -7.98542629082E-01 -6.08556597049E-01 -4.21557604705E-01 -2.49690764578E-01 -1.08669564031E-01 -1.96478038719E-02 1.11696199152E-03 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 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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 6 Number of nonzero Dij 1 1 3.93514724778E-01 1 2 9.31160681379E+00 2 2 2.55905052344E+01 3 3 8.18881979700E+00 3 4 -8.09560223982E+00 4 4 7.73779886188E+00 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 7.50000000000E-01 2 7.50000000000E-01 3 7.50000000000E-01 1 1 0 i j (l(j)) 1.97401948627E+00 Q_int 0.00000000000E+00 2.05198948893E-09 8.34648319591E-09 1.90974132799E-08 3.45271418089E-08 5.48667663004E-08 8.03564359514E-08 1.11245678926E-07 1.47793741077E-07 1.90269936507E-07 2.38954010356E-07 2.94136514255E-07 3.56119194873E-07 4.25215396006E-07 5.01750474675E-07 5.86062231714E-07 6.78501357349E-07 7.79431892276E-07 8.89231704772E-07 1.00829298440E-06 1.13702275286E-06 1.27584339259E-06 1.42519319369E-06 1.58552691988E-06 1.75731639404E-06 1.94105110409E-06 2.13723882981E-06 2.34640629150E-06 2.56909982093E-06 2.80588605570E-06 3.05735265750E-06 3.32410905529E-06 3.60678721415E-06 3.90604243075E-06 4.22255415623E-06 4.55702684763E-06 4.91019084862E-06 5.28280330071E-06 5.67564908586E-06 6.08954180166E-06 6.52532477014E-06 6.98387208133E-06 7.46608967285E-06 7.97291644665E-06 8.50532542433E-06 9.06432494212E-06 9.65095988710E-06 1.02663129760E-05 1.09115060778E-05 1.15877015824E-05 1.22961038154E-05 1.30379605027E-05 1.38145642845E-05 1.46272542819E-05 1.54774177169E-05 1.63664915888E-05 1.72959644072E-05 1.82673779852E-05 1.92823292941E-05 2.03424723814E-05 2.14495203553E-05 2.26052474362E-05 2.38114910799E-05 2.50701541726E-05 2.63832073016E-05 2.77526911038E-05 2.91807186947E-05 3.06694781806E-05 3.22212352569E-05 3.38383358952E-05 3.55232091231E-05 3.72783698985E-05 3.91064220824E-05 4.10100615139E-05 4.29920791899E-05 4.50553645541E-05 4.72029088983E-05 4.94378088801E-05 5.17632701605E-05 5.41826111670E-05 5.66992669841E-05 5.93167933775E-05 6.20388709561E-05 6.48693094752E-05 6.78120522883E-05 7.08711809493E-05 7.40509199733E-05 7.73556417595E-05 8.07898716819E-05 8.43582933544E-05 8.80657540753E-05 9.19172704580E-05 9.59180342534E-05 1.00073418372E-04 1.04388983109E-04 1.08870482588E-04 1.13523871413E-04 1.18355311561E-04 1.23371179503E-04 1.28578073561E-04 1.33982821532E-04 1.39592488557E-04 1.45414385267E-04 1.51456076201E-04 1.57725388518E-04 1.64230420998E-04 1.70979553355E-04 1.77981455865E-04 1.85245099324E-04 1.92779765344E-04 2.00595056998E-04 2.08700909830E-04 2.17107603241E-04 2.25825772258E-04 2.34866419709E-04 2.44240928810E-04 2.53961076179E-04 2.64039045297E-04 2.74487440420E-04 2.85319300977E-04 2.96548116442E-04 3.08187841727E-04 3.20252913086E-04 3.32758264570E-04 3.45719345036E-04 3.59152135735E-04 3.73073168502E-04 3.87499544559E-04 4.02448953961E-04 4.17939695703E-04 4.33990698509E-04 4.50621542327E-04 4.67852480559E-04 4.85704463042E-04 5.04199159810E-04 5.23358985668E-04 5.43207125593E-04 5.63767561008E-04 5.85065096939E-04 6.07125390102E-04 6.29974977936E-04 6.53641308631E-04 6.78152772167E-04 7.03538732417E-04 7.29829560323E-04 7.57056668221E-04 7.85252545310E-04 8.14450794337E-04 8.44686169526E-04 8.75994615786E-04 9.08413309259E-04 9.41980699238E-04 9.76736551508E-04 1.01272199316E-03 1.04997955891E-03 1.08855323902E-03 1.12848852881E-03 1.16983247987E-03 1.21263375300E-03 1.25694267292E-03 1.30281128491E-03 1.35029341328E-03 1.39944472186E-03 1.45032277656E-03 1.50298711001E-03 1.55749928840E-03 1.61392298062E-03 1.67232402967E-03 1.73277052657E-03 1.79533288668E-03 1.86008392872E-03 1.92709895632E-03 1.99645584246E-03 2.06823511668E-03 2.14252005530E-03 2.21939677462E-03 2.29895432737E-03 2.38128480229E-03 2.46648342722E-03 2.55464867555E-03 2.64588237633E-03 2.74028982811E-03 2.83797991657E-03 2.93906523615E-03 3.04366221583E-03 3.15189124907E-03 3.26387682817E-03 3.37974768322E-03 3.49963692564E-03 3.62368219660E-03 3.75202582048E-03 3.88481496346E-03 4.02220179741E-03 4.16434366942E-03 4.31140327693E-03 4.46354884879E-03 4.62095433243E-03 4.78379958729E-03 4.95227058478E-03 5.12655961498E-03 5.30686550022E-03 5.49339381590E-03 5.68635711872E-03 5.88597518248E-03 6.09247524196E-03 6.30609224477E-03 6.52706911188E-03 6.75565700662E-03 6.99211561294E-03 7.23671342279E-03 7.48972803324E-03 7.75144645347E-03 8.02216542205E-03 8.30219173480E-03 8.59184258365E-03 8.89144590673E-03 9.20134075019E-03 9.52187764207E-03 9.85341897863E-03 1.01963394235E-02 1.05510263201E-02 1.09178801180E-02 1.12973148130E-02 1.16897584021E-02 1.20956533539E-02 1.25154570935E-02 1.29496425051E-02 1.33986984492E-02 1.38631302991E-02 1.43434604933E-02 1.48402291070E-02 1.53539944424E-02 1.58853336380E-02 1.64348432989E-02 1.70031401462E-02 1.75908616896E-02 1.81986669204E-02 1.88272370283E-02 1.94772761411E-02 2.01495120886E-02 2.08446971915E-02 2.15636090763E-02 2.23070515155E-02 2.30758552971E-02 2.38708791200E-02 2.46930105201E-02 2.55431668255E-02 2.64222961427E-02 2.73313783741E-02 2.82714262693E-02 2.92434865087E-02 3.02486408228E-02 3.12880071464E-02 3.23627408104E-02 3.34740357707E-02 3.46231258767E-02 3.58112861789E-02 3.70398342789E-02 3.83101317211E-02 3.96235854281E-02 4.09816491808E-02 4.23858251452E-02 4.38376654461E-02 4.53387737891E-02 4.68908071336E-02 4.84954774163E-02 5.01545533277E-02 5.18698621429E-02 5.36432916075E-02 5.54767918809E-02 5.73723775373E-02 5.93321296278E-02 6.13581978019E-02 6.34528024940E-02 6.56182371723E-02 6.78568706545E-02 7.01711494907E-02 7.25636004147E-02 7.50368328657E-02 7.75935415824E-02 8.02365092693E-02 8.29686093381E-02 8.57928087262E-02 8.87121707908E-02 9.17298582842E-02 9.48491364072E-02 9.80733759460E-02 1.01406056490E-01 1.04850769736E-01 1.08411222875E-01 1.12091242065E-01 1.15894775996E-01 1.19825899532E-01 1.23888817456E-01 1.28087868289E-01 1.32427528210E-01 1.36912415060E-01 1.41547292437E-01 1.46337073879E-01 1.51286827137E-01 1.56401778542E-01 1.61687317447E-01 1.67149000766E-01 1.72792557595E-01 1.78623893913E-01 1.84649097365E-01 1.90874442125E-01 1.97306393828E-01 2.03951614575E-01 2.10816968009E-01 2.17909524444E-01 2.25236566052E-01 2.32805592104E-01 2.40624324247E-01 2.48700711819E-01 2.57042937183E-01 2.65659421087E-01 2.74558828014E-01 2.83750071540E-01 2.93242319653E-01 3.03045000051E-01 3.13167805376E-01 3.23620698389E-01 3.34413917041E-01 3.45557979445E-01 3.57063688708E-01 3.68942137601E-01 3.81204713046E-01 3.93863100382E-01 4.06929287380E-01 4.20415567972E-01 4.34334545659E-01 4.48699136547E-01 4.63522571971E-01 4.78818400666E-01 4.94600490416E-01 5.10883029135E-01 5.27680525323E-01 5.45007807814E-01 5.62880024762E-01 5.81312641778E-01 6.00321439145E-01 6.19922508008E-01 6.40132245466E-01 6.60967348440E-01 6.82444806229E-01 7.04581891629E-01 7.27396150488E-01 7.50905389577E-01 7.75127662619E-01 8.00081254343E-01 8.25784662391E-01 8.52256576919E-01 8.79515857697E-01 9.07581508541E-01 9.36472648850E-01 9.66208482057E-01 9.96808260754E-01 1.02829124827E+00 1.06067667643E+00 1.09398369930E+00 1.12823134249E+00 1.16343844800E+00 1.19962361401E+00 1.23680512954E+00 1.27500090352E+00 1.31422838810E+00 1.35450449562E+00 1.39584550922E+00 1.43826698643E+00 1.48178365563E+00 1.52640930490E+00 1.57215666297E+00 1.61903727187E+00 1.66706135105E+00 1.71623765256E+00 1.76657330701E+00 1.81807366007E+00 1.87074209931E+00 1.92457987102E+00 1.97958588704E+00 2.03575652147E+00 2.09308539714E+00 2.15156316199E+00 2.21117725558E+00 2.27191166579E+00 2.33374667631E+00 2.39665860541E+00 2.46061953654E+00 2.52559704187E+00 2.59155389959E+00 2.65844780650E+00 2.72623108726E+00 2.79485040216E+00 2.86424645552E+00 2.93435370702E+00 3.00510008882E+00 3.07640673135E+00 3.14818770135E+00 3.22034975585E+00 3.29279211625E+00 3.36540626703E+00 3.43807578400E+00 3.51067619723E+00 3.58307489421E+00 3.65513106902E+00 3.72669572330E+00 3.79761172525E+00 3.86771393229E+00 3.93682938352E+00 4.00477756708E+00 4.07137076741E+00 4.13641449634E+00 4.19970801088E+00 4.26104491910E+00 4.32021387369E+00 4.37699935052E+00 4.43118250668E+00 4.48254210960E+00 4.53085552472E+00 4.57589974536E+00 4.61745244348E+00 4.65529301516E+00 4.68920358874E+00 4.71896995838E+00 4.74438239976E+00 4.76523631934E+00 4.78133268384E+00 4.79247817294E+00 4.79848499622E+00 4.79917031594E+00 4.79435522098E+00 4.78386320582E+00 4.76751812196E+00 4.74514159039E+00 4.71654989309E+00 4.68155040072E+00 4.63993764544E+00 4.59148921144E+00 4.53596169460E+00 4.47308707606E+00 4.40256996165E+00 4.32408625993E+00 4.23728400035E+00 4.14178712455E+00 4.03720320774E+00 3.92313616825E+00 3.79920508171E+00 3.66507020342E+00 3.52046718268E+00 3.36525018063E+00 3.19944412244E+00 3.02330556277E+00 2.83739054844E+00 2.64262635610E+00 2.44038200565E+00 2.23252997740E+00 2.02148862932E+00 1.81023157357E+00 1.60224707467E+00 1.40142803031E+00 1.21187243099E+00 1.03757724434E+00 8.82018418643E-01 7.47630771430E-01 6.35240931847E-01 5.43574712959E-01 4.69072731987E-01 4.06427274012E-01 3.50527252868E-01 2.99454633012E-01 2.53122981583E-01 2.11475855180E-01 1.74415151530E-01 1.41801162660E-01 1.13453419235E-01 8.91524217394E-02 6.86423444159E-02 5.16347820079E-02 3.78135855276E-02 2.68408003740E-02 1.83636763925E-02 1.20226634474E-02 7.46023631488E-03 4.33030771414E-03 2.30788707819E-03 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