Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 20 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 -1.07065129002 4P 4 1 3.00 10.00000000000 1.80000000000 -0.38533359164 0 Version Number As Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 5.00000000000 Z valence -35.75553888374 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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3.84803068002E-05 3.98419941589E-05 4.12512856733E-05 4.27097597556E-05 4.42192085190E-05 4.57812619867E-05 4.73979945371E-05 4.90709800511E-05 5.08024166541E-05 5.25942472037E-05 5.44485258830E-05 5.63675009069E-05 5.83533558844E-05 6.04084180682E-05 6.25351191499E-05 6.47358672856E-05 6.70133407830E-05 6.93701167379E-05 7.18089240005E-05 7.43326835386E-05 7.69442951264E-05 7.96467708495E-05 8.24433408532E-05 8.53371814078E-05 8.83317035167E-05 9.14303735983E-05 9.46368318764E-05 9.79547810162E-05 1.01388061146E-04 1.04940773475E-04 1.08616800177E-04 1.12420784714E-04 1.16356834865E-04 1.20429648496E-04 1.24643954961E-04 1.29004631341E-04 1.33516790897E-04 1.38185598705E-04 1.43016526598E-04 1.48015185674E-04 1.53187329518E-04 1.58539013836E-04 1.64076420537E-04 1.69805985816E-04 1.75734351262E-04 1.81868350878E-04 1.88215182866E-04 1.94782155855E-04 2.01576837250E-04 2.08607159067E-04 2.15881318122E-04 2.23407611147E-04 2.31194818532E-04 2.39252016334E-04 2.47588456737E-04 2.56213798020E-04 2.65138094013E-04 2.74371559150E-04 2.83925021997E-04 2.93809395859E-04 3.04036245884E-04 3.14617302618E-04 3.25564835091E-04 3.36891546431E-04 3.48610502054E-04 3.60735210976E-04 3.73279784383E-04 3.86258626924E-04 3.99686837102E-04 4.13579790199E-04 4.27953749131E-04 4.42825126645E-04 4.58211191204E-04 4.74129689426E-04 4.90599081321E-04 5.07638239781E-04 5.25266993585E-04 5.43505596492E-04 5.62375149474E-04 5.81897407374E-04 6.02094927215E-04 6.22990969599E-04 6.44609752844E-04 6.66976080301E-04 6.90115861328E-04 7.14055719474E-04 7.38823331423E-04 7.64447214242E-04 7.90956904953E-04 8.18382988495E-04 8.46757167923E-04 8.76111937722E-04 9.06481375545E-04 9.37900309398E-04 9.70404993137E-04 1.00403295109E-03 1.03882280082E-03 1.07481471783E-03 1.11205011079E-03 1.15057186754E-03 1.19042436592E-03 1.23165349216E-03 1.27430665848E-03 1.31843304324E-03 1.36408339266E-03 1.41131025319E-03 1.46016795033E-03 1.51071274387E-03 1.56300270601E-03 1.61709810071E-03 1.67306105615E-03 1.73095591036E-03 1.79084932455E-03 1.85281007387E-03 1.91690945585E-03 1.98322106003E-03 2.05182117954E-03 2.12278855616E-03 2.19620481263E-03 2.27215418240E-03 2.35072401395E-03 2.43200442165E-03 2.51608877414E-03 2.60307361553E-03 2.69305879787E-03 2.78614754149E-03 2.88244666204E-03 2.98206670679E-03 3.08512182578E-03 3.19173039138E-03 3.30201437732E-03 3.41610041431E-03 3.53411921499E-03 3.65620596224E-03 3.78250060462E-03 3.91314774486E-03 4.04829702084E-03 4.18810315712E-03 4.33272623900E-03 4.48233170112E-03 4.63709070587E-03 4.79718038914E-03 4.96278364311E-03 5.13408996112E-03 5.31129499324E-03 5.49460131265E-03 5.68421826409E-03 5.88036239094E-03 6.08325756942E-03 6.29313546359E-03 6.51023534876E-03 6.73480495814E-03 6.96710025820E-03 7.20738602194E-03 7.45593592749E-03 7.71303314206E-03 7.97897027681E-03 8.25404990057E-03 8.53858503129E-03 8.83289905722E-03 9.13732649910E-03 9.45221318125E-03 9.77791660292E-03 1.01148064026E-02 1.04632646890E-02 1.08236865277E-02 1.11964802841E-02 1.15820680726E-02 1.19808864427E-02 1.23933863453E-02 1.28200341252E-02 1.32613118121E-02 1.37177175223E-02 1.41897661819E-02 1.46779899741E-02 1.51829389436E-02 1.57051813879E-02 1.62453049514E-02 1.68039164498E-02 1.73816434082E-02 1.79791338380E-02 1.85970577148E-02 1.92361068863E-02 1.98969965264E-02 2.05804652999E-02 2.12872762971E-02 2.20182180586E-02 2.27741047808E-02 2.35557778903E-02 2.43641060972E-02 2.51999869373E-02 2.60643471363E-02 2.69581438315E-02 2.78823654074E-02 2.88380323597E-02 2.98261984370E-02 3.08479514737E-02 3.19044145467E-02 3.29967469364E-02 3.41261452682E-02 3.52938446161E-02 3.65011193726E-02 3.77492849681E-02 3.90396983344E-02 4.03737596875E-02 4.17529133588E-02 4.31786493026E-02 4.46525041366E-02 4.61760626472E-02 4.77509588952E-02 4.93788775964E-02 5.10615557298E-02 5.28007833635E-02 5.45984055897E-02 5.64563235992E-02 5.83764961547E-02 6.03609410247E-02 6.24117365047E-02 6.45310226105E-02 6.67210027837E-02 6.89839452235E-02 7.13221842188E-02 7.37381216635E-02 7.62342286134E-02 7.88130464383E-02 8.14771881842E-02 8.42293403308E-02 8.70722634840E-02 9.00087942683E-02 9.30418459846E-02 9.61744102748E-02 9.94095577739E-02 1.02750439630E-01 1.06200287825E-01 1.09762416602E-01 1.13440222902E-01 1.17237186829E-01 1.21156872450E-01 1.25202927878E-01 1.29379085452E-01 1.33689161588E-01 1.38137056692E-01 1.42726754422E-01 1.47462321097E-01 1.52347904468E-01 1.57387732463E-01 1.62586111329E-01 1.67947423724E-01 1.73476125905E-01 1.79176744923E-01 1.85053875321E-01 1.91112174607E-01 1.97356359273E-01 2.03791198961E-01 2.10421511120E-01 2.17252153716E-01 2.24288018214E-01 2.31534021110E-01 2.38995093979E-01 2.46676174500E-01 2.54582192931E-01 2.62718061765E-01 2.71088659465E-01 2.79698817080E-01 2.88553299425E-01 2.97656788698E-01 3.07013861904E-01 3.16628971067E-01 3.26506416885E-01 3.36650324656E-01 3.47064613627E-01 3.57752967878E-01 3.68718801202E-01 3.79965221912E-01 3.91494992382E-01 4.03310487725E-01 4.15413648541E-01 4.27805933015E-01 4.40488262389E-01 4.53460964460E-01 4.66723712497E-01 4.80275458438E-01 4.94114364041E-01 5.08237723622E-01 5.22641885988E-01 5.37322166409E-01 5.52272757676E-01 5.67486631452E-01 5.82955436949E-01 5.98669390841E-01 6.14617163962E-01 6.30785758164E-01 6.47160381003E-01 6.63724309738E-01 6.80458753449E-01 6.97342704744E-01 7.14352789436E-01 7.31463107656E-01 7.48645070958E-01 7.65867235809E-01 7.83095129963E-01 8.00291080017E-01 8.17414032449E-01 8.34419377732E-01 8.51258771892E-01 8.67879963116E-01 8.84226620712E-01 9.00238172618E-01 9.15849650997E-01 9.30991552124E-01 9.45589710642E-01 9.59565196277E-01 9.72834232640E-01 9.85308148630E-01 9.96893361965E-01 1.00749140684E+00 1.01699900711E+00 1.02530820569E+00 1.03230655681E+00 1.03787738801E+00 1.04190014319E+00 1.04425081275E+00 1.04480246323E+00 1.04342587240E+00 1.03999028293E+00 1.03436427999E+00 1.02641680440E+00 1.01601830605E+00 1.00304204649E+00 9.87365551642E-01 9.68872219972E-01 9.47453080792E-01 9.23008701138E-01 8.95451227218E-01 8.64706547780E-01 8.30716553758E-01 7.93441465706E-01 7.52862187423E-01 7.08982638086E-01 6.61832000111E-01 6.11466811965E-01 5.57972820777E-01 5.01466497989E-01 4.42096109758E-01 3.80042225389E-01 3.15517537720E-01 2.48765870034E-01 1.80060245869E-01 1.09699913568E-01 3.80062417902E-02 -3.46825555115E-02 -1.08017843189E-01 -1.81648030943E-01 -2.55226854171E-01 -3.28422089384E-01 -4.00924128674E-01 -4.72453595881E-01 -5.42766902398E-01 -6.11658307156E-01 -6.78956684169E-01 -7.44514823163E-01 -8.08188742180E-01 -8.69804234416E-01 -9.29107808501E-01 -9.85699473230E-01 -1.03894568419E+00 -1.08787257170E+00 -1.13104276923E+00 -1.16642448971E+00 -1.19126990038E+00 -1.20203273504E+00 -1.19437432245E+00 -1.16333545926E+00 -1.10379237435E+00 -1.01137329860E+00 -8.84094924656E-01 -7.25089901632E-01 -5.46991845658E-01 -3.78430369031E-01 -2.75929837067E-01 -2.24990302439E-01 -1.69967610093E-01 -1.14431121610E-01 -6.32972698113E-02 -2.22126743346E-02 2.35128773423E-03 1.15181923630E-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 -9.81116331179E-01 1 2 9.87082683260E-01 2 2 -1.88719963538E+00 3 3 -1.99677628074E+00 3 4 -1.99634005608E+00 4 4 -3.66811387676E+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)) -5.30831693984E-01 Q_int 0.00000000000E+00 1.08558142959E-12 4.41686891323E-12 1.01090404405E-11 1.82818905068E-11 2.90600003166E-11 4.25729140444E-11 5.89553213644E-11 7.83472464686E-11 1.00894243801E-10 1.26747600742E-10 1.56064547486E-10 1.89008474364E-10 2.25749156876E-10 2.66462988687E-10 3.11333222891E-10 3.60550221805E-10 4.14311715611E-10 4.72823070138E-10 5.36297564122E-10 6.04956676258E-10 6.79030382394E-10 7.58757463220E-10 8.44385822817E-10 9.36172818445E-10 1.03438560196E-09 1.13930147327E-09 1.25120824626E-09 1.37040462757E-09 1.49720060874E-09 1.63191787218E-09 1.77489021136E-09 1.92646396587E-09 2.08699847166E-09 2.25686652725E-09 2.43645487620E-09 2.62616470660E-09 2.82641216804E-09 3.03762890684E-09 3.26026261992E-09 3.49477762819E-09 3.74165547007E-09 4.00139551574E-09 4.27451560299E-09 4.56155269532E-09 4.86306356312E-09 5.17962548868E-09 5.51183699589E-09 5.86031860552E-09 6.22571361685E-09 6.60868891678E-09 7.00993581709E-09 7.43017092109E-09 7.87013702051E-09 8.33060402378E-09 8.81236991670E-09 9.31626175673E-09 9.84313670194E-09 1.03938830760E-08 1.09694214701E-08 1.15707058839E-08 1.21987249055E-08 1.28545029331E-08 1.35391014394E-08 1.42536202796E-08 1.49991990453E-08 1.57770184659E-08 1.65883018581E-08 1.74343166265E-08 1.83163758165E-08 1.92358397209E-08 2.01941175428E-08 2.11926691163E-08 2.22330066870E-08 2.33166967547E-08 2.44453619803E-08 2.56206831585E-08 2.68444012599E-08 2.81183195434E-08 2.94443057432E-08 3.08242943300E-08 3.22602888532E-08 3.37543643624E-08 3.53086699143E-08 3.69254311665E-08 3.86069530612E-08 4.03556226024E-08 4.21739117296E-08 4.40643802910E-08 4.60296791205E-08 4.80725532213E-08 5.01958450596E-08 5.24024979737E-08 5.46955597006E-08 5.70781860252E-08 5.95536445564E-08 6.21253186342E-08 6.47967113720E-08 6.75714498397E-08 7.04532893914E-08 7.34461181441E-08 7.65539616102E-08 7.97809874927E-08 8.31315106446E-08 8.66099982019E-08 9.02210748940E-08 9.39695285375E-08 9.78603157219E-08 1.01898567691E-07 1.06089596429E-07 1.10438900956E-07 1.14952173846E-07 1.19635307963E-07 1.24494403441E-07 1.29535774892E-07 1.34765958879E-07 1.40191721637E-07 1.45820067064E-07 1.51658244991E-07 1.57713759737E-07 1.63994378958E-07 1.70508142808E-07 1.77263373408E-07 1.84268684656E-07 1.91532992361E-07 1.99065524740E-07 2.06875833276E-07 2.14973803941E-07 2.23369668828E-07 2.32074018162E-07 2.41097812744E-07 2.50452396822E-07 2.60149511395E-07 2.70201307998E-07 2.80620362945E-07 2.91419692075E-07 3.02612766006E-07 3.14213525911E-07 3.26236399851E-07 3.38696319660E-07 3.51608738424E-07 3.64989648555E-07 3.78855600498E-07 3.93223722080E-07 4.08111738530E-07 4.23537993187E-07 4.39521468929E-07 4.56081810339E-07 4.73239346638E-07 4.91015115410E-07 5.09430887147E-07 5.28509190639E-07 5.48273339250E-07 5.68747458089E-07 5.89956512130E-07 6.11926335296E-07 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