Generated using Andrea Dal Corso code (rrkj3) Author: Andrea Dal Corso Generation date: unknown Info: C LDA 2s2 2p2 RRKJ3 US 0 The Pseudo was generated with a Non-Relativistic Calculation 1.30000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 1 0 2.00 1.30000000000 1.60000000000 0.00000000000 2S 1 0 0.00 1.30000000000 1.60000000000 0.00000000000 2P 2 1 2.00 1.30000000000 1.60000000000 0.00000000000 2P 2 1 0.00 1.30000000000 1.60000000000 0.00000000000 3D 3 2 -2.00 1.30000000000 1.30000000000 0.00000000000 0 Version Number C Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 4.00000000000 Z valence -10.68218164300 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 1425 Number of points in mesh 2 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 2.00 1.12299116651E-03 1.13201112758E-03 1.14110353775E-03 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1.92638224344E+01 1.95769063608E+01 1.98950945067E+01 2.02184689279E+01 2.05471148903E+01 2.08811151179E+01 2.12205631557E+01 2.15655373976E+01 2.19161375915E+01 2.22724474839E+01 2.26345633179E+01 2.30025773934E+01 2.33765859486E+01 2.37566851242E+01 2.41429733292E+01 2.45355510451E+01 2.49345174940E+01 2.53399801667E+01 2.57520359046E+01 2.61707985714E+01 2.65963706757E+01 2.70288624119E+01 2.74683868567E+01 2.79150522792E+01 2.83689764741E+01 2.88302729260E+01 2.92990605426E+01 2.97754553185E+01 3.02595839816E+01 3.07515616368E+01 3.12515189320E+01 3.17595765265E+01 3.22758684032E+01 3.28005162502E+01 3.33336595314E+01 3.38754244640E+01 3.44259500245E+01 3.49853721947E+01 3.55538279621E+01 3.61314595174E+01 3.67184079949E+01 3.73148175498E+01 3.79208338184E+01 3.85366052718E+01 3.91622798094E+01 3.97980106290E+01 4.04439493191E+01 4.11002519656E+01 4.17670736903E+01 4.24445755408E+01 4.31329151831E+01 4.38322567587E+01 4.45427623422E+01 4.52646005806E+01 4.59979344794E+01 4.67429373599E+01 4.74997763600E+01 4.82686271911E+01 4.90496601349E+01 4.98430541366E+01 5.06489848683E+01 5.14676296362E+01 5.22991706598E+01 5.31437880267E+01 5.40016647392E+01 5.48729849928E+01 5.57579336472E+01 5.66566973086E+01 5.75694632747E+01 5.84964200143E+01 5.94377567369E+01 6.03936642385E+01 6.13643318096E+01 6.23499525583E+01 6.33507171443E+01 6.43668190106E+01 6.53984492802E+01 6.64458015569E+01 6.75090685022E+01 6.85884417956E+01 6.96841141619E+01 7.07962767776E+01 7.19251206828E+01 7.30708357887E+01 7.42336108961E+01 7.54136334748E+01 7.66110903139E+01 7.78261639818E+01 7.90590392127E+01 8.03098934197E+01 8.15789064132E+01 8.28662510977E+01 8.41720996385E+01 8.54966207384E+01 8.68399771986E+01 8.82023307369E+01 8.95838358374E+01 9.09846436057E+01 9.24049000960E+01 9.38447440981E+01 9.53043098280E+01 9.67837239424E+01 9.82831071404E+01 9.98025706274E+01 1.01342219108E+02 1.02902148594E+02 1.04482444251E+02 1.06083184005E+02 1.07704432214E+02 1.09346245421E+02 1.11008665224E+02 1.12691723570E+02 1.14395436816E+02 1.16119809338E+02 1.17864829213E+02 1.19630469963E+02 1.21416688269E+02 1.23223423223E+02 1.25050596428E+02 1.26898109985E+02 1.28765845317E+02 1.30653663845E+02 1.32561403705E+02 1.34488880147E+02 1.36435884245E+02 1.38402181185E+02 1.40387509474E+02 1.42391579442E+02 1.44414072484E+02 1.46454639225E+02 1.48512898251E+02 1.50588434592E+02 1.52680799421E+02 1.54789506709E+02 1.56914032573E+02 1.59053815130E+02 1.61208250134E+02 1.63376691668E+02 1.65558449480E+02 1.67752787102E+02 1.69958921169E+02 1.72176017925E+02 1.74403193416E+02 1.76639510138E+02 1.78883975355E+02 1.81135540759E+02 1.83393097583E+02 1.85655477625E+02 1.87921449862E+02 1.90189718004E+02 1.92458919887E+02 1.94727623516E+02 1.96994327672E+02 1.99257456831E+02 2.01515361919E+02 2.03766315713E+02 2.06008513626E+02 2.08240068394E+02 2.10459011395E+02 2.12663288125E+02 2.14850758038E+02 2.17019190641E+02 2.19166266594E+02 2.21289572641E+02 2.23386602505E+02 2.25454753738E+02 2.27491326617E+02 2.29493523377E+02 2.31458445254E+02 2.33383092932E+02 2.35264364778E+02 2.37099055739E+02 2.38883856597E+02 2.40615353937E+02 2.42290029243E+02 2.43904258872E+02 2.45454314157E+02 2.46936361863E+02 2.48346464160E+02 2.49680580730E+02 2.50934568563E+02 2.52104184047E+02 2.53185085670E+02 2.54172835100E+02 2.55062899652E+02 2.55850657188E+02 2.56531397685E+02 2.57100328126E+02 2.57552576920E+02 2.57883199748E+02 2.58087183053E+02 2.58159453461E+02 2.58094880706E+02 2.57888289264E+02 2.57534462742E+02 2.57028155856E+02 2.56364101408E+02 2.55537023228E+02 2.54541644688E+02 2.53372702914E+02 2.52024960521E+02 2.50493219359E+02 2.48772335120E+02 2.46857233712E+02 2.44742926262E+02 2.42424528089E+02 2.39897276162E+02 2.37156548759E+02 2.34197886692E+02 2.31017013211E+02 2.27609858367E+02 2.23972581584E+02 2.20101596440E+02 2.15993596447E+02 2.11645581965E+02 2.07054887346E+02 2.02219210350E+02 1.97136641239E+02 1.91805694345E+02 1.86225338042E+02 1.80395028452E+02 1.74314742190E+02 1.67985009219E+02 1.61406949103E+02 1.54582304129E+02 1.47513475850E+02 1.40203560333E+02 1.32656383446E+02 1.24876538244E+02 1.16869418758E+02 1.08641256665E+02 1.00199155583E+02 9.15511253290E+01 8.27061148239E+01 7.36740442233E+01 6.44658346408E+01 5.50934377662E+01 4.55698604740E+01 3.59091903859E+01 2.61266156027E+01 1.62384425873E+01 6.26210990672E+00 -3.78380170436E+00 -1.38795652463E+01 -2.40043074786E+01 -3.41360145380E+01 -4.42515453482E+01 -5.43266508439E+01 -6.43360013558E+01 -7.42532214258E+01 -8.40509357225E+01 -9.37008223263E+01 -1.03173678119E+02 -1.12439494682E+02 -1.21467547299E+02 -1.30226494656E+02 -1.38684495160E+02 -1.46809334525E+02 -1.54568571220E+02 -1.61929695702E+02 -1.68860307507E+02 -1.75328308167E+02 -1.81302112995E+02 -1.86750879116E+02 -1.91644753248E+02 -1.95955135842E+02 -1.99654964171E+02 -2.02719011955E+02 -2.05124204937E+02 -2.06849952682E+02 -2.07878491810E+02 -2.08195241148E+02 -2.07789163932E+02 -2.06653133619E+02 -2.04784299109E+02 -2.02184442929E+02 -1.98860324556E+02 -1.94824002435E+02 -1.90093122040E+02 -1.84691160043E+02 -1.78647608732E+02 -1.71998085733E+02 -1.64784347580E+02 -1.57054186864E+02 -1.48861184429E+02 -1.40264288334E+02 -1.31327182421E+02 -1.22117406459E+02 -1.12705179485E+02 -1.03161873782E+02 -9.35580789810E+01 -8.39611848447E+01 -7.44324046221E+01 -6.50231454312E+01 -5.57706232039E+01 -4.66926011334E+01 -3.77811173677E+01 -2.89950472145E+01 -2.02787905470E+01 -1.16549556347E+01 -3.17180184758E+00 5.11962266303E+00 1.31654408409E+01 2.09089137806E+01 2.82904159893E+01 3.52474185457E+01 4.17144827320E+01 4.76232630926E+01 5.29025228497E+01 5.74781612207E+01 6.12732542452E+01 6.42081101533E+01 6.62003403073E+01 6.71649468513E+01 6.70144287739E+01 6.56589061929E+01 6.30062657556E+01 5.89623300781E+01 5.34310188211E+01 4.63148436681E+01 3.75123986787E+01 2.69455124509E+01 1.42965714317E+01 1.58093297783E+00 -1.57801632286E-01 1.57510497812E-02 -1.57219541372E-03 1.56926652830E-04 -1.56548699445E-05 1.56411732410E-06 -1.53111597938E-07 1.56952309239E-08 -5.02967136298E-09 6.57891401367E-10 6 Number of nonzero Dij 1 1 5.36819853577E-01 1 2 -3.94160402748E-01 2 2 2.91320688005E-01 3 3 3.81189126895E-01 3 4 3.36875808536E-01 4 4 2.97359374367E-01 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 0 i j (l(j)) -1.45393703561E-01 Q_int -2.03195665890E-06 -2.06472936851E-06 -2.09803065623E-06 -2.13186904725E-06 -2.16625320426E-06 -2.20119192966E-06 -2.23669416781E-06 -2.27276900732E-06 -2.30942568342E-06 -2.34667358026E-06 -2.38452223335E-06 -2.42298133197E-06 -2.46206072172E-06 -2.50177040694E-06 -2.54212055336E-06 -2.58312149065E-06 -2.62478371508E-06 -2.66711789221E-06 -2.71013485962E-06 -2.75384562967E-06 -2.79826139235E-06 -2.84339351811E-06 -2.88925356079E-06 -2.93585326057E-06 -2.98320454698E-06 -3.03131954195E-06 -3.08021056293E-06 -3.12989012600E-06 -3.18037094913E-06 -3.23166595540E-06 -3.28378827631E-06 -3.33675125514E-06 -3.39056845040E-06 -3.44525363924E-06 -3.50082082103E-06 -3.55728422093E-06 -3.61465829352E-06 -3.67295772648E-06 -3.73219744442E-06 -3.79239261262E-06 -3.85355864096E-06 -3.91571118786E-06 -3.97886616427E-06 -4.04303973774E-06 -4.10824833661E-06 -4.17450865414E-06 -4.24183765284E-06 -4.31025256879E-06 -4.37977091604E-06 -4.45041049112E-06 -4.52218937758E-06 -4.59512595062E-06 -4.66923888181E-06 -4.74454714382E-06 -4.82107001534E-06 -4.89882708599E-06 -4.97783826130E-06 -5.05812376786E-06 -5.13970415847E-06 -5.22260031738E-06 -5.30683346571E-06 -5.39242516677E-06 -5.47939733168E-06 -5.56777222494E-06 -5.65757247011E-06 -5.74882105562E-06 -5.84154134066E-06 -5.93575706117E-06 -6.03149233586E-06 -6.12877167245E-06 -6.22761997390E-06 -6.32806254482E-06 -6.43012509789E-06 -6.53383376051E-06 -6.63921508144E-06 -6.74629603760E-06 -6.85510404101E-06 -6.96566694576E-06 -7.07801305518E-06 -7.19217112903E-06 -7.30817039094E-06 -7.42604053582E-06 -7.54581173749E-06 -7.66751465639E-06 -7.79118044747E-06 -7.91684076809E-06 -8.04452778619E-06 -8.17427418850E-06 -8.30611318888E-06 -8.44007853687E-06 -8.57620452628E-06 -8.71452600401E-06 -8.85507837893E-06 -8.99789763098E-06 -9.14302032034E-06 -9.29048359683E-06 -9.44032520937E-06 -9.59258351568E-06 -9.74729749209E-06 -9.90450674349E-06 -1.00642515135E-05 -1.02265726948E-05 -1.03915118394E-05 -1.05591111696E-05 -1.07294135886E-05 -1.09024626914E-05 -1.10783027761E-05 -1.12569788551E-05 -1.14385366671E-05 -1.16230226879E-05 -1.18104841431E-05 -1.20009690200E-05 -1.21945260795E-05 -1.23912048690E-05 -1.25910557351E-05 -1.27941298360E-05 -1.30004791552E-05 -1.32101565144E-05 -1.34232155871E-05 -1.36397109124E-05 -1.38596979091E-05 -1.40832328894E-05 -1.43103730740E-05 -1.45411766060E-05 -1.47757025663E-05 -1.50140109887E-05 -1.52561628748E-05 -1.55022202104E-05 -1.57522459805E-05 -1.60063041859E-05 -1.62644598596E-05 -1.65267790834E-05 -1.67933290045E-05 -1.70641778531E-05 -1.73393949596E-05 -1.76190507725E-05 -1.79032168764E-05 -1.81919660101E-05 -1.84853720855E-05 -1.87835102064E-05 -1.90864566876E-05 -1.93942890748E-05 -1.97070861638E-05 -2.00249280213E-05 -2.03478960052E-05 -2.06760727850E-05 -2.10095423637E-05 -2.13483900986E-05 -2.16927027234E-05 -2.20425683708E-05 -2.23980765942E-05 -2.27593183913E-05 -2.31263862272E-05 -2.34993740579E-05 -2.38783773546E-05 -2.42634931278E-05 -2.46548199523E-05 -2.50524579927E-05 -2.54565090284E-05 -2.58670764802E-05 -2.62842654363E-05 -2.67081826798E-05 -2.71389367151E-05 -2.75766377967E-05 -2.80213979567E-05 -2.84733310335E-05 -2.89325527014E-05 -2.93991804995E-05 -2.98733338624E-05 -3.03551341504E-05 -3.08447046806E-05 -3.13421707584E-05 -3.18476597099E-05 -3.23613009138E-05 -3.28832258351E-05 -3.34135680585E-05 -3.39524633225E-05 -3.45000495543E-05 -3.50564669047E-05 -3.56218577846E-05 -3.61963669007E-05 -3.67801412929E-05 -3.73733303719E-05 -3.79760859574E-05 -3.85885623168E-05 -3.92109162048E-05 -3.98433069033E-05 -4.04858962622E-05 -4.11388487411E-05 -4.18023314509E-05 -4.24765141967E-05 -4.31615695213E-05 -4.38576727493E-05 -4.45650020318E-05 -4.52837383921E-05 -4.60140657718E-05 -4.67561710782E-05 -4.75102442316E-05 -4.82764782142E-05 -4.90550691194E-05 -4.98462162018E-05 -5.06501219281E-05 -5.14669920292E-05 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