Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 10 6 2004 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 4S 4 0 2.00 10.00000000000 2.20000000000 -1.06527334190 4P 4 1 3.00 10.00000000000 1.80000000000 -0.38183336130 0 Version Number As Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 5.00000000000 Z valence -35.63633104219 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 875 Number of points in mesh 2 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 3.00 0.00000000000E+00 1.28396391151E-06 2.58987539418E-06 3.91810961109E-06 5.26904813824E-06 6.64307907412E-06 8.04059715123E-06 9.46200384948E-06 1.09077075115E-05 1.23781234600E-05 1.38736741170E-05 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3.85089670117E-05 3.98717040148E-05 4.12820218375E-05 4.27416261434E-05 4.42521977957E-05 4.58154652027E-05 4.74333396138E-05 4.91076556468E-05 5.08403797883E-05 5.26335325783E-05 5.44892384463E-05 5.64096487438E-05 5.83969967136E-05 6.04536243990E-05 6.25819067866E-05 6.47843186877E-05 6.70635249360E-05 6.94220427908E-05 7.18627247670E-05 7.43883653822E-05 7.70019431151E-05 7.97064737219E-05 8.25051234598E-05 8.54011611242E-05 8.83979467031E-05 9.14989398476E-05 9.47078045196E-05 9.80282741958E-05 1.01464139703E-04 1.05019488996E-04 1.08698346107E-04 1.12505165476E-04 1.16444158799E-04 1.20520072371E-04 1.24737543465E-04 1.29101513695E-04 1.33617063774E-04 1.38289383529E-04 1.43123966761E-04 1.48126358831E-04 1.53302422444E-04 1.58658135532E-04 1.64199720674E-04 1.69933588593E-04 1.75866408102E-04 1.82005048739E-04 1.88356648793E-04 1.94928575029E-04 2.01728358145E-04 2.08763983689E-04 2.16043624936E-04 2.23575570493E-04 2.31368659812E-04 2.39431908280E-04 2.47774625079E-04 2.56406478799E-04 2.65337449502E-04 2.74577913164E-04 2.84138535158E-04 2.94030367787E-04 3.04264898294E-04 3.14853927388E-04 3.25809716200E-04 3.37144904878E-04 3.48872714922E-04 3.61006540234E-04 3.73560548906E-04 3.86549150518E-04 3.99987471299E-04 4.13890866978E-04 4.28275641172E-04 4.43158199024E-04 4.58555846673E-04 4.74486306951E-04 4.90968069104E-04 5.08020052537E-04 5.25662069709E-04 5.43914369948E-04 5.62798103514E-04 5.82335028079E-04 6.02547760889E-04 6.23459474621E-04 6.45094490484E-04 6.67477646161E-04 6.90634794370E-04 7.14592655870E-04 7.39378842500E-04 7.65021961997E-04 7.91551592012E-04 8.18998231435E-04 8.47393691170E-04 8.76770560057E-04 9.07162717224E-04 9.38605245143E-04 9.71134325050E-04 1.00478748618E-03 1.03960343603E-03 1.07562233618E-03 1.11288562065E-03 1.15143628442E-03 1.19131861910E-03 1.23257860899E-03 1.27526375604E-03 1.31942320340E-03 1.36510767192E-03 1.41236990212E-03 1.46126418653E-03 1.51184676172E-03 1.56417583809E-03 1.61831169408E-03 1.67431645390E-03 1.73225458810E-03 1.79219277048E-03 1.85419972810E-03 1.91834701571E-03 1.98470810960E-03 2.05335937390E-03 2.12437972140E-03 2.19785067041E-03 2.27385669982E-03 2.35248500146E-03 2.43382594813E-03 2.51797289333E-03 2.60502247307E-03 2.69507454655E-03 2.78823248457E-03 2.88460317916E-03 2.98429716205E-03 3.08742880791E-03 3.19411640292E-03 3.30448219814E-03 3.41865276337E-03 3.53675894729E-03 3.65893605257E-03 3.78532408960E-03 3.91606778916E-03 4.05131689239E-03 4.19122624441E-03 4.33595593877E-03 4.48567167343E-03 4.64054467154E-03 4.80075210119E-03 4.96647713653E-03 5.13790925179E-03 5.31524434462E-03 5.49868508424E-03 5.68844089878E-03 5.88472854422E-03 6.08777205618E-03 6.29780315934E-03 6.51506144920E-03 6.73979464923E-03 6.97225895853E-03 7.21271937175E-03 7.46144970422E-03 7.71873326182E-03 7.98486288472E-03 8.26014141047E-03 8.54488187643E-03 8.83940800369E-03 9.14405453323E-03 9.45916740681E-03 9.78510441521E-03 1.01222353824E-02 1.04709426973E-02 1.08316216033E-02 1.12046807267E-02 1.15905424672E-02 1.19896435603E-02 1.24024352669E-02 1.28293841936E-02 1.32709725765E-02 1.37276989160E-02 1.42000783168E-02 1.46886433322E-02 1.51939442286E-02 1.57165496836E-02 1.62570475235E-02 1.68160450308E-02 1.73941698964E-02 1.79920705476E-02 1.86104172255E-02 1.92499021900E-02 1.99112408512E-02 2.05951722007E-02 2.13024598064E-02 2.20338923676E-02 2.27902845882E-02 2.35724781242E-02 2.43813421111E-02 2.52177743509E-02 2.60827019605E-02 2.69770824843E-02 2.79019044957E-02 2.88581890160E-02 2.98469899667E-02 3.08693955768E-02 3.19265293202E-02 3.30195506757E-02 3.41496566365E-02 3.53180825181E-02 3.65261030981E-02 3.77750339589E-02 3.90662323570E-02 4.04010986694E-02 4.17810775229E-02 4.32076589858E-02 4.46823798182E-02 4.62068249794E-02 4.77826286338E-02 4.94114754484E-02 5.10951024961E-02 5.28352997953E-02 5.46339123411E-02 5.64928411305E-02 5.84140448258E-02 6.03995408281E-02 6.24514071407E-02 6.45717833113E-02 6.67628724121E-02 6.90269417787E-02 7.13663252527E-02 7.37834238764E-02 7.62807076066E-02 7.88607169439E-02 8.15260637390E-02 8.42794329726E-02 8.71235839524E-02 9.00613515371E-02 9.30956471965E-02 9.62294605065E-02 9.94658599699E-02 1.02807994056E-01 1.06259092228E-01 1.09822465675E-01 1.13501508026E-01 1.17299695981E-01 1.21220589681E-01 1.25267833080E-01 1.29445153886E-01 1.33756363789E-01 1.38205357759E-01 1.42796113744E-01 1.47532691917E-01 1.52419233346E-01 1.57459958810E-01 1.62659166919E-01 1.68021232053E-01 1.73550601595E-01 1.79251793341E-01 1.85129391480E-01 1.91188042895E-01 1.97432452602E-01 2.03867377960E-01 2.10497623328E-01 2.17328032982E-01 2.24363483544E-01 2.31608876029E-01 2.39069125495E-01 2.46749152155E-01 2.54653867924E-01 2.62788165823E-01 2.71156903781E-01 2.79764891421E-01 2.88616870979E-01 2.97717500829E-01 3.07071333249E-01 3.16682794270E-01 3.26556157594E-01 3.36695520258E-01 3.47104772258E-01 3.57787567329E-01 3.68747287732E-01 3.79987009457E-01 3.91509461412E-01 4.03316984448E-01 4.15411484104E-01 4.27794382753E-01 4.40466565352E-01 4.53428322937E-01 4.66679291703E-01 4.80218386703E-01 4.94043732523E-01 5.08152587352E-01 5.22541263957E-01 5.37205043067E-01 5.52138084182E-01 5.67333327395E-01 5.82782392743E-01 5.98475470451E-01 6.14401208117E-01 6.30546588343E-01 6.46896803956E-01 6.63435122656E-01 6.80142750056E-01 6.96998681981E-01 7.13979555246E-01 7.31059489463E-01 7.48209925319E-01 7.65399458804E-01 7.82593669026E-01 7.99754946542E-01 8.16842315559E-01 8.33811259429E-01 8.50613542885E-01 8.67197040448E-01 8.83505565546E-01 8.99478710046E-01 9.15051689985E-01 9.30155206694E-01 9.44715321783E-01 9.58653353758E-01 9.71885797856E-01 9.84324276621E-01 9.95875523482E-01 1.00644140920E+00 1.01591901405E+00 1.02420075483E+00 1.03117457496E+00 1.03672420276E+00 1.04072949066E+00 1.04306684004E+00 1.04360972467E+00 1.04222931917E+00 1.03879524353E+00 1.03317643170E+00 1.02524213369E+00 1.01486305691E+00 1.00191265495E+00 9.86268566325E-01 9.67814206037E-01 9.46440507760E-01 9.22047812974E-01 8.94547894705E-01 8.63866103448E-01 8.29943609447E-01 7.92739715300E-01 7.52234196109E-01 7.08429621984E-01 6.61353601578E-01 6.11060875748E-01 5.57635180143E-01 5.01190779492E-01 4.41873569900E-01 3.79861631976E-01 3.15365113121E-01 2.48625314403E-01 1.79912860855E-01 1.09524848411E-01 3.77808844684E-02 -3.49820194012E-02 -1.08415683615E-01 -1.82168021275E-01 -2.55891103853E-01 -3.29249660536E-01 -4.01929451295E-01 -4.73644714778E-01 -5.44143615150E-01 -6.13210286018E-01 -6.80661713723E-01 -7.46337336015E-01 -8.10078888337E-01 -8.71697782120E-01 -9.30927234886E-01 -9.87356657319E-01 -1.04034665102E+00 -1.08892473245E+00 -1.13166503234E+00 -1.16656043544E+00 -1.19090385664E+00 -1.20120797006E+00 -1.19321155986E+00 -1.16204833295E+00 -1.10269403669E+00 -1.01086482131E+00 -8.84620912528E-01 -7.27039316780E-01 -5.50510658423E-01 -3.83104666315E-01 -2.80227838427E-01 -2.27886739663E-01 -1.71768105284E-01 -1.15424758142E-01 -6.37424876620E-02 -2.23373271757E-02 2.35140463920E-03 1.15468447951E-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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 6 Number of nonzero Dij 1 1 -9.92057556265E-01 1 2 9.95354753857E-01 2 2 -1.90717465552E+00 3 3 -2.00799032737E+00 3 4 -1.99595469867E+00 4 4 -3.65950052569E+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 0 i j (l(j)) -5.32499822479E-01 Q_int 0.00000000000E+00 1.07073170833E-12 4.35645034816E-12 9.97075838378E-12 1.80318116357E-11 2.86624871561E-11 4.19905570781E-11 5.81488686494E-11 7.72755306640E-11 9.95141065195E-11 1.25013814128E-10 1.53929732925E-10 1.86423018218E-10 2.22661123135E-10 2.62818028448E-10 3.07074480519E-10 3.55618237692E-10 4.08644325384E-10 4.66355300217E-10 5.28961523475E-10 5.96681444233E-10 6.69741892488E-10 7.48378382636E-10 8.32835427664E-10 9.23366864427E-10 1.02023619040E-09 1.12371691229E-09 1.23409290695E-09 1.35165879500E-09 1.47672032759E-09 1.60959478681E-09 1.75061140017E-09 1.90011176963E-09 2.05845031579E-09 2.22599473761E-09 2.40312648838E-09 2.59024126830E-09 2.78774953444E-09 2.99607702858E-09 3.21566532357E-09 3.44697238886E-09 3.69047317585E-09 3.94666022381E-09 4.21604428699E-09 4.49915498373E-09 4.79654146831E-09 5.10877312634E-09 5.43644029444E-09 5.78015500524E-09 6.14055175829E-09 6.51828831806E-09 6.91404653984E-09 7.32853322445E-09 7.76248100292E-09 8.21664925202E-09 8.69182504184E-09 9.18882411644E-09 9.70849190874E-09 1.02517045909E-08 1.08193701614E-08 1.14124295699E-08 1.20318578815E-08 1.26786654816E-08 1.33538993228E-08 1.40586442154E-08 1.47940241624E-08 1.55612037417E-08 1.63613895362E-08 1.71958316135E-08 1.80658250577E-08 1.89727115539E-08 1.99178810286E-08 2.09027733465E-08 2.19288800671E-08 2.29977462619E-08 2.41109723949E-08 2.52702162690E-08 2.64771950399E-08 2.77336872995E-08 2.90415352326E-08 3.04026468483E-08 3.18189982888E-08 3.32926362188E-08 3.48256802976E-08 3.64203257376E-08 3.80788459511E-08 3.98035952900E-08 4.15970118793E-08 4.34616205506E-08 4.54000358764E-08 4.74149653101E-08 4.95092124354E-08 5.16856803277E-08 5.39473750331E-08 5.62974091678E-08 5.87390056421E-08 6.12755015141E-08 6.39103519771E-08 6.66471344851E-08 6.94895530216E-08 7.24414425164E-08 7.55067734158E-08 7.86896564109E-08 8.19943473303E-08 8.54252522024E-08 8.89869324928E-08 9.26841105236E-08 9.65216750809E-08 1.00504687216E-07 1.04638386247E-07 1.08928195972E-07 1.13379731092E-07 1.17998803861E-07 1.22791430963E-07 1.27763840631E-07 1.32922480011E-07 1.38274022777E-07 1.43825377017E-07 1.49583693387E-07 1.55556373549E-07 1.61751078900E-07 1.68175739607E-07 1.74838563947E-07 1.81748047980E-07 1.88912985550E-07 1.96342478635E-07 2.04045948052E-07 2.12033144536E-07 2.20314160205E-07 2.28899440410E-07 2.37799796009E-07 2.47026416060E-07 2.56590880945E-07 2.66505175964E-07 2.76781705385E-07 2.87433306989E-07 2.98473267112E-07 3.09915336209E-07 3.21773744961E-07 3.34063220928E-07 3.46799005792E-07 3.59996873181E-07 3.73673147122E-07 3.87844721124E-07 4.02529077922E-07 4.17744309908E-07 4.33509140260E-07 4.49842944807E-07 4.66765774648E-07 4.84298379554E-07 5.02462232174E-07 5.21279553082E-07 5.40773336686E-07 5.60967378036E-07 5.81886300552E-07 6.03555584713E-07 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