Generated using Vanderbilt code, version 7 3 4 Author: P. Giannozzi, using CAMPOS data Generation date: 9 12 2003 rinner=1.20, rpcor=1.0 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 10.00000000000 2.00000000000 -3.46110838108 3P 3 1 6.00 10.00000000000 2.20000000000 -2.05857647171 4S 4 0 2.00 10.00000000000 2.00000000000 -0.27682093211 3D 3 2 0.00 10.00000000000 2.40000000000 -0.14308185680 0 Version Number Ca Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 10.00000000000 Z valence -74.59097677564 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 845 Number of points in mesh 4 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 4S 0 2.00 3D 2 0.00 0.00000000000E+00 2.11854045400E-06 4.27329440039E-06 6.46488085830E-06 8.69392942809E-06 1.09610804723E-05 1.32669852995E-05 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1.00293437268E-11 1.14883390881E-11 1.30661881967E-11 1.47715179558E-11 1.66116241755E-11 1.85971894113E-11 2.07362325882E-11 2.30398282900E-11 2.55182363319E-11 2.81830878175E-11 3.10465318530E-11 3.41211284719E-11 3.74206845724E-11 4.09589012594E-11 4.47519423976E-11 4.88151752766E-11 5.31658621196E-11 5.78219771508E-11 6.28026292327E-11 6.81279164650E-11 7.38190446230E-11 7.98993924144E-11 8.63920465941E-11 9.33219111888E-11 1.00716962414E-10 1.08604789749E-10 1.17015019474E-10 1.25979960237E-10 1.35532040893E-10 1.45707168114E-10 1.56543935961E-10 1.68078261962E-10 1.80356602231E-10 1.93418467725E-10 2.07313230621E-10 2.22089740162E-10 2.37798186988E-10 2.54495966779E-10 2.72239631442E-10 2.91089586545E-10 3.11112335373E-10 3.32375609628E-10 3.54950169916E-10 3.78913288857E-10 4.04345933165E-10 4.31332111110E-10 4.59960064167E-10 4.90327469293E-10 5.22530967305E-10 5.56678466573E-10 5.92878676967E-10 6.31251174919E-10 6.71917662722E-10 7.15010466912E-10 7.60667026333E-10 8.09031149252E-10 8.60258980102E-10 9.14509758101E-10 9.71955594513E-10 1.03277648325E-09 1.09716196963E-09 1.16531420095E-09 1.23744009731E-09 1.31376721675E-09 1.39452935931E-09 1.47997284881E-09 1.57036027607E-09 1.66596776916E-09 1.76708418718E-09 1.87402024915E-09 1.98709054777E-09 2.10664650590E-09 2.23303940403E-09 2.36665108221E-09 2.50788116645E-09 2.65714943240E-09 2.81489710582E-09 2.98159727622E-09 3.15774155770E-09 3.34383884433E-09 3.54045558222E-09 3.74815399534E-09 3.96754835186E-09 4.19927622101E-09 4.44401977670E-09 4.70248399937E-09 4.97541732392E-09 5.26362277685E-09 5.56792177057E-09 5.88918899986E-09 6.22836607874E-09 6.58640869557E-09 6.96435911497E-09 7.36328619497E-09 7.78433863932E-09 8.22871422901E-09 8.69767774499E-09 9.19255998288E-09 9.71477616991E-09 1.02657808705E-08 1.08471618534E-08 1.14605405230E-08 1.21076559962E-08 1.27903210278E-08 1.35104606951E-08 1.42700963093E-08 1.50713481746E-08 1.59164680549E-08 1.68078180514E-08 1.77478647267E-08 1.87392601952E-08 1.97847321886E-08 2.08872153639E-08 2.20497351101E-08 2.32755545345E-08 2.45680336598E-08 2.59307604236E-08 2.73675048095E-08 2.88822224028E-08 3.04790781197E-08 3.21624947294E-08 3.39370734842E-08 3.58077090983E-08 3.77795182005E-08 3.98579154679E-08 4.20485893174E-08 4.43575319589E-08 4.67910514230E-08 4.93558020311E-08 5.20587439913E-08 5.49073011473E-08 5.79091786323E-08 6.10725610159E-08 6.44060457784E-08 6.79186790093E-08 7.16200021955E-08 7.55200218336E-08 7.96293449635E-08 8.39590341145E-08 8.85208583328E-08 9.33270950036E-08 9.83907593759E-08 1.03725479658E-07 1.09345661371E-07 1.15266440272E-07 1.21503742123E-07 1.28074370941E-07 1.34995973783E-07 1.42287138153E-07 1.49967477123E-07 1.58057549030E-07 1.66579084643E-07 1.75554899988E-07 1.85009038227E-07 1.94966795037E-07 2.05454815711E-07 2.16501141137E-07 2.28135271488E-07 2.40388268954E-07 2.53292846415E-07 2.66883439350E-07 2.81196226383E-07 2.96269404217E-07 3.12143068289E-07 3.28859503738E-07 3.46463157142E-07 3.65000836957E-07 3.84521868983E-07 4.05077989910E-07 4.26723950619E-07 4.49517039697E-07 4.73517844244E-07 4.98789944864E-07 5.25400345307E-07 5.53419548455E-07 5.82921763547E-07 6.13985073568E-07 6.46691740332E-07 6.81128136472E-07 7.17385490038E-07 7.55559520931E-07 7.95751102573E-07 8.38066426583E-07 8.82617144401E-07 9.29520920402E-07 9.78901398346E-07 1.03088890367E-06 1.08562042381E-06 1.14324024975E-06 1.20390018151E-06 1.26775996920E-06 1.33498776640E-06 1.40576056746E-06 1.48026444788E-06 1.55869558108E-06 1.64126011723E-06 1.72817510922E-06 1.81966905723E-06 1.91598220571E-06 2.01736773826E-06 2.12409172430E-06 2.23643441263E-06 2.35469065266E-06 2.47917069802E-06 2.61020110485E-06 2.74812549955E-06 2.89330547320E-06 3.04612159250E-06 3.20697431051E-06 3.37628499976E-06 3.55449721043E-06 3.74207762191E-06 3.93951715960E-06 4.14733284601E-06 4.36606837145E-06 4.59629609272E-06 4.83861810151E-06 5.09366824405E-06 5.36211330511E-06 5.64465500349E-06 5.94203182796E-06 6.25502078887E-06 6.58443952189E-06 6.93114855204E-06 7.29605313628E-06 7.68010620852E-06 8.08431011498E-06 8.50971994732E-06 8.95744571958E-06 9.42865558362E-06 9.92457859067E-06 1.04465083123E-05 1.09958053890E-05 1.15739022170E-05 1.21823054967E-05 1.28226009280E-05 1.34964568427E-05 1.42056289622E-05 1.49519644876E-05 1.57374071575E-05 1.65640023472E-05 1.74339020770E-05 1.83493707796E-05 1.93127912032E-05 2.03266703887E-05 2.13936462841E-05 2.25164946369E-05 2.36981359435E-05 2.49416431883E-05 2.62502497665E-05 2.76273577249E-05 2.90765469057E-05 3.06015831464E-05 3.22064300431E-05 3.38952568761E-05 3.56724507037E-05 3.75426277596E-05 3.95106445434E-05 4.15816111847E-05 4.37609041224E-05 4.60541801359E-05 4.84673909278E-05 5.10067985598E-05 5.36789914316E-05 5.64909012649E-05 5.94498211992E-05 6.25634243355E-05 6.58397834284E-05 6.92873922180E-05 7.29151863984E-05 7.67325677003E-05 8.07494265014E-05 8.49761696745E-05 8.94237447127E-05 9.41036695237E-05 9.90280617534E-05 1.04209669402E-04 1.09661904002E-04 1.15398875270E-04 1.21435426344E-04 1.27787173231E-04 1.34470543330E-04 1.41502819196E-04 1.48902181121E-04 1.56687755212E-04 1.64879661090E-04 1.73499064454E-04 1.82568230366E-04 1.92110580765E-04 2.02150753870E-04 2.12714667721E-04 2.23829584792E-04 2.35524184793E-04 2.47828633557E-04 2.60774663406E-04 2.74395652035E-04 2.88726708478E-04 3.03804761554E-04 3.19668654900E-04 3.36359244399E-04 3.53919502759E-04 3.72394628353E-04 3.91832159517E-04 4.12282095705E-04 4.33797022723E-04 4.56432247611E-04 4.80245936383E-04 5.05299262749E-04 5.31656560901E-04 5.59385488591E-04 5.88557197903E-04 6.19246511509E-04 6.51532115762E-04 6.85496752677E-04 7.21227430992E-04 7.58815642719E-04 7.98357592662E-04 8.39954437861E-04 8.83712540644E-04 9.29743734392E-04 9.78165599786E-04 1.02910175917E-03 1.08268218194E-03 1.13904350775E-03 1.19832938226E-03 1.26069081539E-03 1.32628655030E-03 1.39528345586E-03 1.46785693641E-03 1.54419136225E-03 1.62448051784E-03 1.70892808156E-03 1.79774811471E-03 1.89116558715E-03 1.98941692083E-03 2.09275056379E-03 2.20142758780E-03 2.31572231998E-03 2.43592299913E-03 2.56233246868E-03 2.69526889860E-03 2.83506654369E-03 2.98207653836E-03 3.13666772563E-03 3.29922753042E-03 3.47016286719E-03 3.64990109668E-03 3.83889101984E-03 4.03760392596E-03 4.24653467923E-03 4.46620286226E-03 4.69715397291E-03 4.93996066326E-03 5.19522404909E-03 5.46357506839E-03 5.74567590225E-03 6.04222145931E-03 6.35394092234E-03 6.68159936692E-03 7.02599944073E-03 7.38798312445E-03 7.76843355888E-03 8.16827695259E-03 8.58848456441E-03 9.03007477364E-03 9.49411522388E-03 9.98172506039E-03 1.04940772528E-02 1.10324010030E-02 1.15979842549E-02 1.21921762825E-02 1.28163903944E-02 1.34721067129E-02 1.41608750663E-02 1.48843179775E-02 1.56441337504E-02 1.64420996594E-02 1.72800752390E-02 1.81600056775E-02 1.90839253060E-02 2.00539611931E-02 2.10723368300E-02 2.21413759206E-02 2.32635062517E-02 2.44412636660E-02 2.56772961021E-02 2.69743677313E-02 2.83353631508E-02 2.97632916425E-02 3.12612915002E-02 3.28326343680E-02 3.44807296571E-02 3.62091289241E-02 3.80215302952E-02 3.99217828462E-02 4.19138909546E-02 4.40020185860E-02 4.61904934942E-02 4.84838113038E-02 5.08866394479E-02 5.34038209117E-02 5.60403777645E-02 5.88015144135E-02 6.16926205444E-02 6.47192736964E-02 6.78872414026E-02 7.12024828402E-02 7.46711499228E-02 7.82995877448E-02 8.20943343073E-02 8.60621194392E-02 9.02098627737E-02 9.45446707411E-02 9.90738323937E-02 1.03804813978E-01 1.08745252095E-01 1.13902945315E-01 1.19285844077E-01 1.24902038707E-01 1.30759745346E-01 1.36867289682E-01 1.43233088054E-01 1.49865626072E-01 1.56773434022E-01 1.63965059336E-01 1.71449035318E-01 1.79233846355E-01 1.87327888787E-01 1.95739427635E-01 2.04476548322E-01 2.13547103553E-01 2.22958654431E-01 2.32718405998E-01 2.42833136194E-01 2.53309118414E-01 2.64152036622E-01 2.75366893201E-01 2.86957908430E-01 2.98928411817E-01 3.11280724117E-01 3.24016030231E-01 3.37134242067E-01 3.50633851036E-01 3.64511770038E-01 3.78763163974E-01 3.93381269110E-01 4.08357200282E-01 4.23679746341E-01 4.39335153030E-01 4.55306893791E-01 4.71575427890E-01 4.88117946620E-01 5.04908107161E-01 5.21915755268E-01 5.39106636606E-01 5.56442098400E-01 5.73878781665E-01 5.91368306219E-01 6.08856949365E-01 6.26285321052E-01 6.43588037482E-01 6.60693396218E-01 6.77523056565E-01 6.93991728578E-01 7.10006876148E-01 7.25468438618E-01 7.40268577894E-01 7.54291456997E-01 7.67413058795E-01 7.79501052663E-01 7.90414719798E-01 8.00004947064E-01 8.08114302348E-01 8.14577203763E-01 8.19220198092E-01 8.21862363566E-01 8.22315855068E-01 8.20386609652E-01 8.15875233316E-01 8.08578090045E-01 7.98288616274E-01 7.84798885442E-01 7.67901447512E-01 7.47391470991E-01 7.23069214130E-01 6.94742854356E-01 6.62231703529E-01 6.25369838197E-01 5.84010171470E-01 5.38028993596E-01 4.87331004095E-01 4.31854856891E-01 3.71579233413E-01 3.06529454199E-01 2.36784629868E-01 1.62485343590E-01 8.38418426172E-02 1.14270185172E-03 -8.52360992293E-02 -1.74821768122E-01 -2.67035072004E-01 -3.61180640167E-01 -4.56437387690E-01 -5.51849304665E-01 -6.46316915497E-01 -7.38589786319E-01 -8.27260541979E-01 -9.10760953305E-01 -9.87360767155E-01 -1.05517008196E+00 -1.11214621628E+00 -1.15610618321E+00 -1.18473059758E+00 -1.20111323048E+00 -1.20400483826E+00 -1.19227863750E+00 -1.16496471782E+00 -1.12131992705E+00 -1.06092633497E+00 -9.83800838380E-01 -8.90542185351E-01 -7.82498618482E-01 -6.61984740377E-01 -5.32532610335E-01 -3.99208052569E-01 -2.68978640533E-01 -1.51185468689E-01 -5.79348260033E-02 -6.16879363414E-03 4.48853129705E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 1.26601651932E+00 1 2 1.79060489775E+00 2 2 3.53172202150E+00 3 3 1.35058920911E+01 3 4 -1.89333612135E+01 4 4 2.65149145048E+01 5 5 9.10639204738E+01 5 6 -8.75435814784E+01 6 6 8.41939635523E+01 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.20000000000E+00 2 1.20000000000E+00 3 1.20000000000E+00 4 1.20000000000E+00 5 1.20000000000E+00 1 1 0 i j (l(j)) -1.70319296393E-02 Q_int 0.00000000000E+00 -1.79736796454E-11 -7.31289102078E-11 -1.67372662690E-10 -3.02688342350E-10 -4.81138606721E-10 -7.04868283911E-10 -9.76107394704E-10 -1.29717428209E-09 -1.67047885198E-09 -2.09852592898E-09 -2.58391873135E-09 -3.12936246909E-09 -3.73766806974E-09 -4.41175603612E-09 -5.15466044082E-09 -5.96953306197E-09 -6.85964766550E-09 -7.82840443884E-09 -8.87933458134E-09 -1.00161050570E-08 -1.12425235149E-08 -1.25625433837E-08 -1.39802691459E-08 -1.54999617975E-08 -1.71260445016E-08 -1.88631084397E-08 -2.07159188707E-08 -2.26894214020E-08 -2.47887484827E-08 -2.70192261243E-08 -2.93863808584E-08 -3.18959469392E-08 -3.45538737994E-08 -3.73663337673E-08 -4.03397300563E-08 -4.34807050342E-08 -4.67961487834E-08 -5.02932079612E-08 -5.39792949714E-08 -5.78620974575E-08 -6.19495881290E-08 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