Generated using Andrea Dal Corso code (rrkj3) Author: Andrea Dal Corso Generation date: unknown Info: N LDA 2s2 2p3 RRKJ3 US 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.10000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 1 0 2.00 1.30000000000 1.50000000000 0.00000000000 2S 1 0 0.00 1.30000000000 1.50000000000 0.00000000000 2P 2 1 3.00 1.40000000000 1.60000000000 0.00000000000 2P 2 1 0.00 1.40000000000 1.60000000000 0.00000000000 3D 3 2 0.00 1.10000000000 1.10000000000 0.00000000000 0 Version Number N Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 5.00000000000 Z valence -19.19901529100 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 1257 Number of points in mesh 2 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 3.00 3.54107453809E-04 3.57666292886E-04 3.61260898890E-04 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5.67572498575E+00 5.79020156212E+00 5.90698083371E+00 6.02610927344E+00 6.14763292194E+00 6.27159994293E+00 6.39805947348E+00 6.52706021979E+00 6.65865415324E+00 6.79289113430E+00 6.92982535999E+00 7.06950966131E+00 7.21199907980E+00 7.35734830466E+00 7.50561600775E+00 7.65685779111E+00 7.81113473198E+00 7.96850527990E+00 8.12903183364E+00 8.29277620528E+00 8.45980183936E+00 8.63017426865E+00 8.80395879500E+00 8.98122282328E+00 9.16203538401E+00 9.34646544770E+00 9.53458488015E+00 9.72646560368E+00 9.92218158062E+00 1.01218081637E+01 1.03254213268E+01 1.05330994786E+01 1.07449218927E+01 1.09609688440E+01 1.11813234169E+01 1.14060686737E+01 1.16352899744E+01 1.18690744838E+01 1.21075098073E+01 1.23506863709E+01 1.25986951911E+01 1.28516296963E+01 1.31095840622E+01 1.33726548437E+01 1.36409400172E+01 1.39145389485E+01 1.41935527691E+01 1.44780850287E+01 1.47682394508E+01 1.50641234130E+01 1.53658441881E+01 1.56735121649E+01 1.59872385466E+01 1.63071371397E+01 1.66333226019E+01 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4.91761632112E+01 5.00931222248E+01 5.10243343083E+01 5.19698554521E+01 5.29297308993E+01 5.39039941860E+01 5.48926664742E+01 5.58957554874E+01 5.69132548228E+01 5.79451429163E+01 5.89913819273E+01 6.00519168705E+01 6.11266745302E+01 6.22155622646E+01 6.33184668467E+01 6.44352531712E+01 6.55657632649E+01 6.67098145381E+01 6.78671987347E+01 6.90376805045E+01 7.02209955253E+01 7.14168496024E+01 7.26249166007E+01 7.38448368639E+01 7.50762157663E+01 7.63186217237E+01 7.75715844971E+01 7.88345933628E+01 8.01070951054E+01 8.13884922247E+01 8.26781407508E+01 8.39753484104E+01 8.52793723503E+01 8.65894171077E+01 8.79046325218E+01 8.92241113156E+01 9.05468870652E+01 9.18719319369E+01 9.31981543514E+01 9.45243967114E+01 9.58494332340E+01 9.71719674967E+01 9.84906304201E+01 9.98039778128E+01 1.01110488186E+02 1.02408560824E+02 1.03696513427E+02 1.04972580174E+02 1.06234909827E+02 1.07481563883E+02 1.08710514768E+02 1.09919644376E+02 1.11106742550E+02 1.12269505976E+02 1.13405537015E+02 1.14512342875E+02 1.15587335302E+02 1.16627830020E+02 1.17631046846E+02 1.18594110283E+02 1.19514049857E+02 1.20387801781E+02 1.21212210097E+02 1.21984029058E+02 1.22699925626E+02 1.23356482597E+02 1.23950202448E+02 1.24477511599E+02 1.24934765658E+02 1.25318255102E+02 1.25624211913E+02 1.25848817050E+02 1.25988208518E+02 1.26038490878E+02 1.25995744990E+02 1.25856039555E+02 1.25615442980E+02 1.25270036870E+02 1.24815930403E+02 1.24249275786E+02 1.23566285190E+02 1.22763248718E+02 1.21836553632E+02 1.20782704934E+02 1.19598347275E+02 1.18280287986E+02 1.16825521634E+02 1.15231255679E+02 1.13494937440E+02 1.11614282457E+02 1.09587303666E+02 1.07412342144E+02 1.05088098428E+02 1.02613665185E+02 9.99885602834E+01 9.72127609979E+01 9.42867380936E+01 9.12114909211E+01 8.79885820115E+01 8.46201716753E+01 8.11090522605E+01 7.74586813974E+01 7.36732141571E+01 6.97575335694E+01 6.57172791405E+01 6.15588727269E+01 5.72895413993E+01 5.29173365427E+01 4.84511484412E+01 4.39007159794E+01 3.92766303543E+01 3.45903320283E+01 2.98541002685E+01 2.50810340585E+01 2.02850236323E+01 1.54807112855E+01 1.06834411717E+01 5.90919589990E+00 1.17452009864E+00 -3.50357114365E+00 -8.10769892685E+00 -1.26202441867E+01 -1.70234881194E+01 -2.12997706709E+01 -2.54316669555E+01 -2.94021818881E+01 -3.31949623893E+01 -3.67945264017E+01 -4.01865070634E+01 -4.33579096359E+01 -4.62973779557E+01 -4.89954658633E+01 -5.14449076439E+01 -5.36408801479E+01 -5.55812468066E+01 -5.72667718257E+01 -5.87012900687E+01 -5.98918145561E+01 -6.08485603247E+01 -6.15848585021E+01 -6.21169298568E+01 -6.24634806469E+01 -6.26450773374E+01 -6.26832482916E+01 -6.25992517894E+01 -6.24124386679E+01 -6.21381257547E+01 -6.17848816532E+01 -6.13511099930E+01 -6.08207953575E+01 -6.01582548124E+01 -5.93159552008E+01 -5.82827397649E+01 -5.70596257711E+01 -5.56484940102E+01 -5.40521543902E+01 -5.22744133876E+01 -5.03201432681E+01 -4.81953527085E+01 -4.59072587306E+01 -4.34643596115E+01 -4.08765083700E+01 -3.81549865566E+01 -3.53125779017E+01 -3.23636412942E+01 -2.93241826105E+01 -2.62119247809E+01 -2.30463754735E+01 -1.98488915502E+01 -1.66427397119E+01 -1.34531522314E+01 -1.03073770144E+01 -7.23472088578E+00 -4.26658492349E+00 -1.43649089657E+00 1.21990283573E+00 3.66479693230E+00 5.85825991716E+00 7.75825163763E+00 9.32066299251E+00 1.04993735796E+01 1.12463290100E+01 1.15116405421E+01 1.12436994634E+01 1.03894014337E+01 8.89357242031E+00 6.70647558533E+00 3.71283177305E+00 4.26546177619E-01 -4.21872697746E-02 4.41042521367E-03 -2.74435222256E-04 1.45575879034E-04 5.89889400122E-05 2.42358989015E-05 -1.42492183581E-05 -5.09433852627E-05 -8.64121805774E-05 -1.20548853030E-04 6 Number of nonzero Dij 1 1 8.06621368808E-01 1 2 -6.42209469181E-01 2 2 5.14180199596E-01 3 3 9.78576180065E-01 3 4 9.06231756109E-01 4 4 8.38632210444E-01 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 0 i j (l(j)) -1.57455632994E-01 Q_int -3.02423023676E-07 -3.08532371856E-07 -3.14765136968E-07 -3.21123812195E-07 -3.27610941088E-07 -3.34229118579E-07 -3.40980992020E-07 -3.47869262245E-07 -3.54896684647E-07 -3.62066070282E-07 -3.69380286994E-07 -3.76842260558E-07 -3.84454975856E-07 -3.92221478068E-07 -4.00144873891E-07 -4.08228332778E-07 -4.16475088213E-07 -4.24888438999E-07 -4.33471750578E-07 -4.42228456379E-07 -4.51162059192E-07 -4.60276132564E-07 -4.69574322236E-07 -4.79060347596E-07 -4.88738003167E-07 -4.98611160129E-07 -5.08683767863E-07 -5.18959855531E-07 -5.29443533691E-07 -5.40138995941E-07 -5.51050520590E-07 -5.62182472379E-07 -5.73539304219E-07 -5.85125558977E-07 -5.96945871291E-07 -6.09004969425E-07 -6.21307677157E-07 -6.33858915716E-07 -6.46663705742E-07 -6.59727169298E-07 -6.73054531922E-07 -6.86651124712E-07 -7.00522386461E-07 -7.14673865832E-07 -7.29111223578E-07 -7.43840234807E-07 -7.58866791288E-07 -7.74196903815E-07 -7.89836704604E-07 -8.05792449751E-07 -8.22070521732E-07 -8.38677431955E-07 -8.55619823370E-07 -8.72904473119E-07 -8.90538295251E-07 -9.08528343487E-07 -9.26881814043E-07 -9.45606048506E-07 -9.64708536770E-07 -9.84196920035E-07 -1.00407899386E-06 -1.02436271129E-06 -1.04505618603E-06 -1.06616769568E-06 -1.08770568506E-06 -1.10967876960E-06 -1.13209573875E-06 -1.15496555953E-06 -1.17829738011E-06 -1.20210053345E-06 -1.22638454105E-06 -1.25115911675E-06 -1.27643417064E-06 -1.30221981298E-06 -1.32852635829E-06 -1.35536432943E-06 -1.38274446186E-06 -1.41067770788E-06 -1.43917524107E-06 -1.46824846071E-06 -1.49790899635E-06 -1.52816871249E-06 -1.55903971328E-06 -1.59053434742E-06 -1.62266521303E-06 -1.65544516275E-06 -1.68888730885E-06 -1.72300502849E-06 -1.75781196904E-06 -1.79332205357E-06 -1.82954948644E-06 -1.86650875890E-06 -1.90421465497E-06 -1.94268225732E-06 -1.98192695331E-06 -2.02196444111E-06 -2.06281073605E-06 -2.10448217695E-06 -2.14699543271E-06 -2.19036750895E-06 -2.23461575482E-06 -2.27975786994E-06 -2.32581191148E-06 -2.37279630138E-06 -2.42072983371E-06 -2.46963168222E-06 -2.51952140797E-06 -2.57041896718E-06 -2.62234471918E-06 -2.67531943461E-06 -2.72936430367E-06 -2.78450094462E-06 -2.84075141245E-06 -2.89813820766E-06 -2.95668428528E-06 -3.01641306405E-06 -3.07734843579E-06 -3.13951477494E-06 -3.20293694836E-06 -3.26764032519E-06 -3.33365078708E-06 -3.40099473850E-06 -3.46969911730E-06 -3.53979140551E-06 -3.61129964029E-06 -3.68425242520E-06 -3.75867894159E-06 -3.83460896030E-06 -3.91207285357E-06 -3.99110160715E-06 -4.07172683275E-06 -4.15398078064E-06 -4.23789635257E-06 -4.32350711492E-06 -4.41084731213E-06 -4.49995188041E-06 -4.59085646167E-06 -4.68359741783E-06 -4.77821184532E-06 -4.87473758997E-06 -4.97321326206E-06 -5.07367825185E-06 -5.17617274530E-06 -5.28073774012E-06 -5.38741506221E-06 -5.49624738237E-06 -5.60727823334E-06 -5.72055202726E-06 -5.83611407339E-06 -5.95401059627E-06 -6.07428875416E-06 -6.19699665796E-06 -6.32218339039E-06 -6.44989902567E-06 -6.58019464951E-06 -6.71312237959E-06 -6.84873538633E-06 -6.98708791422E-06 -7.12823530351E-06 -7.27223401229E-06 -7.41914163913E-06 -7.56901694607E-06 -7.72191988215E-06 -7.87791160739E-06 -8.03705451722E-06 -8.19941226744E-06 -8.36504979972E-06 -8.53403336750E-06 -8.70643056256E-06 -8.88231034199E-06 -9.06174305581E-06 -9.24480047508E-06 -9.43155582063E-06 -9.62208379228E-06 -9.81646059880E-06 -1.00147639883E-05 -1.02170732794E-05 -1.04234693930E-05 -1.06340348842E-05 -1.08488539762E-05 -1.10680125931E-05 -1.12915983945E-05 -1.15197008111E-05 -1.17524110796E-05 -1.19898222799E-05 -1.22320293718E-05 -1.24791292335E-05 -1.27312206996E-05 -1.29884046016E-05 -1.32507838073E-05 -1.35184632624E-05 -1.37915500324E-05 -1.40701533456E-05 -1.43543846363E-05 -1.46443575897E-05 -1.49401881873E-05 -1.52419947533E-05 -1.55498980020E-05 -1.58640210856E-05 -1.61844896440E-05 -1.65114318550E-05 -1.68449784851E-05 -1.71852629420E-05 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