Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 20 6 2004 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.50000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 1.00 10.00000000000 1.50000000000 -0.21227811867 2P 2 1 0.00 10.00000000000 1.50000000000 -0.08167747386 0 Version Number Li Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 1.00000000000 Z valence -1.69599921537 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 751 Number of points in mesh 2 2 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 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 4.33541550030E-05 4.91912424510E-05 5.51264299192E-05 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1.44553793807E-08 1.81196524984E-08 2.23157159496E-08 2.70777824806E-08 3.24273612337E-08 3.83814899429E-08 4.49848166010E-08 5.22622489831E-08 6.02249715400E-08 6.89429443773E-08 7.84035960796E-08 8.86834543192E-08 9.97780130988E-08 1.11755738731E-07 1.24636454445E-07 1.38467493377E-07 1.53288953149E-07 1.69129891193E-07 1.86058574943E-07 2.04095955776E-07 2.23301669094E-07 2.43739714065E-07 2.65407225399E-07 2.88440827376E-07 3.12815432777E-07 3.38605315505E-07 3.65940171574E-07 3.94779747278E-07 4.25249550016E-07 4.57347559037E-07 4.91287506925E-07 5.26958150878E-07 5.64546050305E-07 6.04103985157E-07 6.45699549540E-07 6.89422073969E-07 7.35345046649E-07 7.83546818920E-07 8.34163316098E-07 8.87195072805E-07 9.42940999517E-07 1.00119276506E-06 1.06228501820E-06 1.12633518493E-06 1.19328531877E-06 1.26337964691E-06 1.33674022152E-06 1.41341581735E-06 1.49353093688E-06 1.57740941549E-06 1.66493797550E-06 1.75630211099E-06 1.85187164799E-06 1.95153719416E-06 2.05558164029E-06 2.16415948949E-06 2.27736363463E-06 2.39560528843E-06 2.51866691849E-06 2.64708839547E-06 2.78104614922E-06 2.92038308840E-06 3.06585774282E-06 3.21710597759E-06 3.37489019171E-06 3.53905181034E-06 3.70999363652E-06 3.88801260969E-06 4.07326570023E-06 4.26595036536E-06 4.46657962641E-06 4.67527407949E-06 4.89232635381E-06 5.11821486242E-06 5.35275975399E-06 5.59717938686E-06 5.85084284589E-06 6.11470700101E-06 6.38911205314E-06 6.67401764370E-06 6.97034624626E-06 7.27806783294E-06 7.59786913653E-06 7.93015025453E-06 8.27519113643E-06 8.63354429712E-06 9.00597501034E-06 9.39241028041E-06 9.79380669169E-06 1.02104582383E-05 1.06433095283E-05 1.10922919810E-05 1.15585342381E-05 1.20423696227E-05 1.25446173659E-05 1.30656329184E-05 1.36065698453E-05 1.41674393329E-05 1.47498339148E-05 1.53537015210E-05 1.59801457906E-05 1.66302027188E-05 1.73043060029E-05 1.80033896517E-05 1.87286372162E-05 1.94805963357E-05 2.02603657521E-05 2.10690351163E-05 2.19074769679E-05 2.27767829492E-05 2.36780233504E-05 2.46122920201E-05 2.55809520921E-05 2.65848723579E-05 2.76256671582E-05 2.87042560086E-05 2.98223705639E-05 3.09809646021E-05 3.21817591770E-05 3.34261943825E-05 3.47156844297E-05 3.60518638025E-05 3.74364801168E-05 3.88709337587E-05 4.03572748721E-05 4.18972015352E-05 4.34925019218E-05 4.51452463564E-05 4.68572480279E-05 4.86308638347E-05 5.04679042370E-05 5.23708755961E-05 5.43417392021E-05 5.63834347656E-05 5.84975994328E-05 6.06874193034E-05 6.29553319829E-05 6.53038858475E-05 6.77361716372E-05 7.02547102417E-05 7.28629422413E-05 7.55637085220E-05 7.83600175192E-05 8.12557135393E-05 8.42537982872E-05 8.73579914234E-05 9.05719115100E-05 9.38993507143E-05 9.73442492606E-05 1.00910876596E-04 1.04602922511E-04 1.08425071863E-04 1.12382174146E-04 1.16477973113E-04 1.20718024788E-04 1.25107123126E-04 1.29650138032E-04 1.34352704146E-04 1.39220042635E-04 1.44258344128E-04 1.49472601994E-04 1.54869903537E-04 1.60455686423E-04 1.66237008378E-04 1.72220301926E-04 1.78412711406E-04 1.84821133078E-04 1.91453413920E-04 1.98316655833E-04 2.05419748094E-04 2.12769792107E-04 2.20375894179E-04 2.28247094644E-04 2.36391791458E-04 2.44820030558E-04 2.53541182339E-04 2.62565136130E-04 2.71902973892E-04 2.81564552449E-04 2.91561770036E-04 3.01905556697E-04 3.12608097305E-04 3.23681613112E-04 3.35138767779E-04 3.46992777724E-04 3.59257306837E-04 3.71946110285E-04 3.85073760044E-04 3.98655902853E-04 4.12707253729E-04 4.27244173449E-04 4.42283547019E-04 4.57842275350E-04 4.73937846139E-04 4.90589460406E-04 5.07815226959E-04 5.25635362539E-04 5.44069667061E-04 5.63139771556E-04 5.82866929060E-04 6.03273520701E-04 6.24383150168E-04 6.46219571823E-04 6.68807401638E-04 6.92172813045E-04 7.16341971834E-04 7.41342172885E-04 7.67202161212E-04 7.93951185971E-04 8.21619221492E-04 8.50238060384E-04 8.79839721482E-04 9.10458201828E-04 9.42127719822E-04 9.74884076693E-04 1.00876487457E-03 1.04380786312E-03 1.08005283047E-03 1.11754068444E-03 1.15631381695E-03 1.19641617179E-03 1.23789262261E-03 1.28079010383E-03 1.32515740725E-03 1.37104375120E-03 1.41850159787E-03 1.46758400701E-03 1.51834638205E-03 1.57084581966E-03 1.62514152061E-03 1.68129446381E-03 1.73936781725E-03 1.79942709867E-03 1.86153922888E-03 1.92577499027E-03 1.99220543789E-03 2.06090584700E-03 2.13195339585E-03 2.20542745093E-03 2.28141045434E-03 2.35998803309E-03 2.44124816436E-03 2.52528112245E-03 2.61218259495E-03 2.70204859585E-03 2.79498014117E-03 2.89108179174E-03 2.99045997819E-03 3.09322733884E-03 3.19949738800E-03 3.30938995211E-03 3.42302714092E-03 3.54053645822E-03 3.66204872681E-03 3.78770003495E-03 3.91762994065E-03 4.05198456383E-03 4.19091221276E-03 4.33456938711E-03 4.48311475658E-03 4.63671507084E-03 4.79554047227E-03 4.95976814723E-03 5.12958108132E-03 5.30516770185E-03 5.48672391921E-03 5.67445071232E-03 5.86855747805E-03 6.06925956801E-03 6.27677933106E-03 6.49134780553E-03 6.71320277600E-03 6.94258989688E-03 7.17976409572E-03 7.42498727285E-03 7.67853174493E-03 7.94067780407E-03 8.21171547273E-03 8.49194439552E-03 8.78167450224E-03 9.08122552162E-03 9.39092849805E-03 9.71112495535E-03 1.00421680642E-02 1.03844225193E-02 1.07382657641E-02 1.11040869438E-02 1.14822886055E-02 1.18732869263E-02 1.22775107682E-02 1.26954047704E-02 1.31274271710E-02 1.35740515131E-02 1.40357676105E-02 1.45130801333E-02 1.50065126556E-02 1.55166032751E-02 1.60439096172E-02 1.65890075980E-02 1.71524907620E-02 1.77349737357E-02 1.83370899223E-02 1.89594945022E-02 1.96028634271E-02 2.02678945292E-02 2.09553092684E-02 2.16658519682E-02 2.24002909065E-02 2.31594197428E-02 2.39440576104E-02 2.47550503420E-02 2.55932709800E-02 2.64596201007E-02 2.73550285021E-02 2.82804554682E-02 2.92368920241E-02 3.02253603210E-02 3.12469150611E-02 3.23026450723E-02 3.33936727755E-02 3.45211574257E-02 3.56862930159E-02 3.68903131308E-02 3.81344887134E-02 3.94201309588E-02 4.07485917407E-02 4.21212652668E-02 4.35395888860E-02 4.50050439257E-02 4.65191578389E-02 4.80835043361E-02 4.96997056933E-02 5.13694331379E-02 5.30944085250E-02 5.48764051275E-02 5.67172508628E-02 5.86188256389E-02 6.05830678020E-02 6.26119706905E-02 6.47075874318E-02 6.68720303374E-02 6.91074728531E-02 7.14161512576E-02 7.38003653211E-02 7.62624799414E-02 7.88049267165E-02 8.14302046190E-02 8.41408816383E-02 8.69395969060E-02 8.98290591874E-02 9.28120512083E-02 9.58914293557E-02 9.90701242321E-02 1.02351141946E-01 1.05737566157E-01 1.09232557199E-01 1.12839353754E-01 1.16561273260E-01 1.20401713154E-01 1.24364148743E-01 1.28452137143E-01 1.32669314133E-01 1.37019395635E-01 1.41506176228E-01 1.46133530423E-01 1.50905409742E-01 1.55825842352E-01 1.60898932344E-01 1.66128857265E-01 1.71519865638E-01 1.77076275537E-01 1.82802470580E-01 1.88702897091E-01 1.94782060222E-01 2.01044519044E-01 2.07494881246E-01 2.14137798827E-01 2.20977959274E-01 2.28020080804E-01 2.35268901831E-01 2.42729174535E-01 2.50405652004E-01 2.58303080315E-01 2.66426183269E-01 2.74779651319E-01 2.83368125633E-01 2.92196182438E-01 3.01268314524E-01 3.10588912766E-01 3.20162244287E-01 3.29992430380E-01 3.40083418666E-01 3.50438960737E-01 3.61062575701E-01 3.71957525121E-01 3.83126771972E-01 3.94572946921E-01 4.06298305162E-01 4.18304683159E-01 4.30593451274E-01 4.43165460796E-01 4.56020991103E-01 4.69159686940E-01 4.82580497786E-01 4.96281606133E-01 5.10260356385E-01 5.24513173151E-01 5.39035480384E-01 5.53821606633E-01 5.68864693630E-01 5.84156589184E-01 5.99687740811E-01 6.15447078289E-01 6.31421890061E-01 6.47597693115E-01 6.63958094075E-01 6.80484643718E-01 6.97156680850E-01 7.13951172708E-01 7.30842543448E-01 7.47802494169E-01 7.64799819980E-01 7.81800212369E-01 7.98766059633E-01 8.15656237756E-01 8.32425894510E-01 8.49026229794E-01 8.65404268709E-01 8.81502633198E-01 8.97259311549E-01 9.12607423804E-01 9.27474995234E-01 9.41784728784E-01 9.55453785351E-01 9.68393577012E-01 9.80509570872E-01 9.91701114635E-01 1.00186128132E+00 1.01087675008E+00 1.01862771393E+00 1.02498783826E+00 1.02982426606E+00 1.03299768214E+00 1.03436245316E+00 1.03376684065E+00 1.03105331388E+00 1.02605896616E+00 1.01861605200E+00 1.00855266010E+00 9.95693541925E-01 9.79861107011E-01 9.60876609373E-01 9.38561544255E-01 9.12739268390E-01 8.83236877307E-01 8.49887343544E-01 8.12531953859E-01 7.71023049146E-01 7.25227096521E-01 6.75028102348E-01 6.20331382282E-01 5.61067696502E-01 4.97197750004E-01 4.28717059864E-01 3.55661169478E-01 2.78111194036E-01 1.96199654575E-01 1.10116554726E-01 2.01156291117E-02 -7.34793296705E-02 -1.70268171072E-01 -2.69768264628E-01 -3.71408721990E-01 -4.74525173464E-01 -5.78355342190E-01 -6.82035709284E-01 -7.84599596990E-01 -8.84977061225E-01 -9.81997021960E-01 -1.07439212170E+00 -1.16080685697E+00 -1.23980957609E+00 -1.30990899093E+00 -1.36957589937E+00 -1.41727085178E+00 -1.45147852881E+00 -1.47074961688E+00 -1.47375097479E+00 -1.45932486938E+00 -1.42655803624E+00 -1.37486126417E+00 -1.30406014723E+00 -1.21449756670E+00 -1.10714838871E+00 -9.83746809756E-01 -8.46926757198E-01 -7.00375829643E-01 -5.49003474529E-01 -3.99124544786E-01 -2.58660272364E-01 -1.37359126004E-01 -4.70509612720E-02 -1.86557749941E-03 5.27361021288E-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 0.00000000000E+00 0.00000000000E+00 3 Number of nonzero Dij 1 1 -1.17199111934E+01 1 2 3.20255247686E+00 2 2 -3.77736677745E+00 8 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 1 1 1 i j (l(j)) 2.76243446004E-01 Q_int 0.00000000000E+00 5.30279881509E-11 2.15691754062E-10 4.93519782454E-10 8.92258405921E-10 1.41787970082E-09 2.07658965939E-09 2.87483664762E-09 3.81932015870E-09 4.91699987218E-09 6.17510502944E-09 7.60114413625E-09 9.20291500375E-09 1.09885151394E-08 1.29663524998E-08 1.51451566187E-08 1.75339901211E-08 2.01422606390E-08 2.29797331413E-08 2.60565426922E-08 2.93832076527E-08 3.29706433410E-08 3.68301761670E-08 4.09735582574E-08 4.54129825879E-08 5.01610986401E-08 5.52310286016E-08 6.06363841270E-08 6.63912836793E-08 7.25103704721E-08 7.90088310325E-08 8.59024144064E-08 9.32074520279E-08 1.00940878276E-07 1.09120251741E-07 1.17763777227E-07 1.26890328513E-07 1.36519471900E-07 1.46671490574E-07 1.57367409802E-07 1.68629023008E-07 1.80478918740E-07 1.92940508567E-07 2.06038055944E-07 2.19796706065E-07 2.34242516746E-07 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