Generated using Andrea Dal Corso code (rrkj3) Author: Andrea Dal Corso Generation date: unknown Info: H LDA 1s1 RRKJ3 US 0 The Pseudo was generated with a Non-Relativistic Calculation 1.10000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 1S 1 0 1.00 1.10000000000 1.20000000000 0.00000000000 1S 1 0 0.00 1.10000000000 1.20000000000 0.00000000000 2P 2 1 0.00 1.10000000000 1.10000000000 0.00000000000 0 Version Number H Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 1.00000000000 Z valence -0.61916649298 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 1061 Number of points in mesh 1 2 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 1S 0 1.00 2.47875217667E-03 2.50366405020E-03 2.52882629223E-03 2.55424141899E-03 2.57991197203E-03 2.60584051841E-03 2.63202965101E-03 2.65848198878E-03 2.68520017695E-03 2.71218688739E-03 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2.74083037316E+01 2.76759049710E+01 2.79459715124E+01 2.82184947348E+01 2.84935122056E+01 2.87710385679E+01 2.90510835062E+01 2.93336597316E+01 2.96187985995E+01 2.99065081519E+01 3.01968091511E+01 3.04897226820E+01 3.07852576127E+01 3.10834270955E+01 3.13842576004E+01 3.16877742555E+01 3.19939680488E+01 3.23028738473E+01 3.26145027861E+01 3.29288647884E+01 3.32459911714E+01 3.35658760374E+01 3.38885562481E+01 3.42140410522E+01 3.45423309508E+01 3.48734517893E+01 3.52074198845E+01 3.55442494451E+01 3.58839529342E+01 3.62265386318E+01 3.65720229071E+01 3.69204230971E+01 3.72717423233E+01 3.76260085051E+01 3.79832101653E+01 3.83433875877E+01 3.87065262841E+01 3.90726521675E+01 3.94417608869E+01 3.98138824377E+01 4.01890109596E+01 4.05671570316E+01 4.09483327291E+01 4.13325408471E+01 4.17197950069E+01 4.21100925349E+01 4.25034420786E+01 4.28998569876E+01 4.32993344453E+01 4.37018641703E+01 4.41074785072E+01 4.45161544804E+01 4.49279089402E+01 4.53427335570E+01 4.57606280424E+01 4.61815944171E+01 4.66056304135E+01 4.70327282172E+01 4.74628912484E+01 4.78960966722E+01 4.83323609713E+01 4.87716652158E+01 4.92139938410E+01 4.96593499823E+01 5.01077129781E+01 5.05590734094E+01 5.10134175123E+01 5.14707303483E+01 5.19309933261E+01 5.23941892838E+01 5.28602974085E+01 5.33292960975E+01 5.38011663018E+01 5.42758767136E+01 5.47534043699E+01 5.52337210311E+01 5.57167952561E+01 5.62025952580E+01 5.66910890279E+01 5.71822376767E+01 5.76760021670E+01 5.81723460845E+01 5.86712231028E+01 5.91725903596E+01 5.96763996009E+01 6.01825974103E+01 6.06911412512E+01 6.12019614530E+01 6.17150137071E+01 6.22302299909E+01 6.27475480109E+01 6.32669030495E+01 6.37882286108E+01 6.43114463301E+01 6.48364809951E+01 6.53632612733E+01 6.58916991482E+01 6.64217035999E+01 6.69531998391E+01 6.74860813205E+01 6.80202574661E+01 6.85556280405E+01 6.90920869619E+01 6.96295276164E+01 7.01678368063E+01 7.07068924046E+01 7.12465830258E+01 7.17867761800E+01 7.23273401553E+01 7.28681461287E+01 7.34090482952E+01 7.39499043619E+01 7.44905658290E+01 7.50308760766E+01 7.55706735920E+01 7.61097896959E+01 7.66480620475E+01 7.71853059301E+01 7.77213422985E+01 7.82559774666E+01 7.87890221034E+01 7.93202724155E+01 7.98495220556E+01 8.03765551159E+01 8.09011556848E+01 8.14230913010E+01 8.19421312274E+01 8.24580334669E+01 8.29705527226E+01 8.34794283291E+01 8.39844036930E+01 8.44852038808E+01 8.49815543156E+01 8.54731693926E+01 8.59597582090E+01 8.64410145964E+01 8.69166360670E+01 8.73862972709E+01 8.78496804720E+01 8.83064478332E+01 8.87562570944E+01 8.91987612500E+01 8.96335954920E+01 9.00603957081E+01 9.04787809443E+01 9.08883717658E+01 9.12887658246E+01 9.16795671004E+01 9.20603594357E+01 9.24307196213E+01 9.27902198864E+01 9.31384192702E+01 9.34748679336E+01 9.37991117086E+01 9.41106777968E+01 9.44090974581E+01 9.46938818436E+01 9.49645400344E+01 9.52205679095E+01 9.54614570237E+01 9.56866890862E+01 9.58957335132E+01 9.60880602394E+01 9.62631226900E+01 9.64203716807E+01 9.65592472373E+01 9.66791900487E+01 9.67796246208E+01 9.68599725971E+01 9.69196542276E+01 9.69580775789E+01 9.69746502427E+01 9.69687725850E+01 9.69398442447E+01 9.68872564738E+01 9.68104071628E+01 9.67086810032E+01 9.65814677044E+01 9.64281588822E+01 9.62481411332E+01 9.60408062361E+01 9.58055449020E+01 9.55417577445E+01 9.52488431802E+01 9.49262102695E+01 9.45732709795E+01 9.41894513326E+01 9.37741793663E+01 9.33269014885E+01 9.28470743905E+01 9.23341678464E+01 9.17876723341E+01 9.12070914047E+01 9.05919494003E+01 8.99417959165E+01 8.92562043548E+01 8.85347715081E+01 8.77771229052E+01 8.69829200539E+01 8.61518526645E+01 8.52836495281E+01 8.43780790544E+01 8.34349496605E+01 8.24541164334E+01 8.14354781774E+01 8.03789941529E+01 7.92846668931E+01 7.81525637819E+01 7.69828094310E+01 7.57755964383E+01 7.45311871277E+01 7.32499093845E+01 7.19321755099E+01 7.05784717741E+01 6.91893726426E+01 6.77655361090E+01 6.63077217535E+01 6.48167734215E+01 6.32936461159E+01 6.17393948541E+01 6.01551873058E+01 5.85422995842E+01 5.69021342684E+01 5.52362079034E+01 5.35461691646E+01 5.18337927512E+01 5.01009911567E+01 4.83498157627E+01 4.65824554497E+01 4.48012478182E+01 4.30086787316E+01 4.12073823222E+01 3.94001514580E+01 3.75899304899E+01 3.57798213502E+01 3.39730889580E+01 3.21731502330E+01 3.03835903380E+01 2.86081444186E+01 2.68507115717E+01 2.51153421207E+01 2.34062370394E+01 2.17277482284E+01 2.00843681109E+01 1.84807238095E+01 1.69215711318E+01 1.54117844491E+01 1.39563466819E+01 1.25603356109E+01 1.12289092070E+01 9.96729523852E+00 8.78076430106E+00 7.67461791215E+00 6.65416278981E+00 5.72468683474E+00 4.89143084988E+00 4.15956009657E+00 3.53413442424E+00 3.02006604538E+00 2.62208903344E+00 2.34471479195E+00 2.19218648837E+00 2.16843127494E+00 2.27701460682E+00 2.52107837368E+00 2.90328801601E+00 3.42577099453E+00 4.09005199510E+00 4.89698373614E+00 5.84667967990E+00 6.93843878648E+00 8.17066756296E+00 9.54080471617E+00 1.10452381694E+01 1.26792239955E+01 1.44368029698E+01 1.63107158785E+01 1.82923229842E+01 2.03715197274E+01 2.25366587309E+01 2.47744751149E+01 2.70700122749E+01 2.94065614878E+01 3.17656045451E+01 3.41267680900E+01 3.64677914029E+01 3.87645094494E+01 4.09908511525E+01 4.31188605790E+01 4.51187449723E+01 4.69589439752E+01 4.86062372648E+01 5.00258854264E+01 5.11818074301E+01 5.20368131838E+01 5.25528756358E+01 5.26914656407E+01 5.24139437774E+01 5.16820206030E+01 5.04582872016E+01 4.87068219183E+01 4.63938787032E+01 4.34886597471E+01 3.99641789934E+01 3.57982072033E+01 3.09743194668E+01 2.54830163514E+01 1.93229341798E+01 1.25021289817E+01 5.03941277697E+00 -3.03426602873E+00 -1.16744300044E+01 -2.08217069923E+01 -3.04005291182E+01 -4.03179624979E+01 -5.04627384450E+01 -6.07045780540E+01 -7.08939248000E+01 -8.08622301769E+01 -9.04229492259E+01 -9.93734726686E+01 -1.07498226669E+02 -1.14573251140E+02 -1.20372611522E+02 -1.24677069628E+02 -1.27285526158E+02 -1.28029829366E+02 -1.26793669137E+02 -1.23536388330E+02 -1.18322701019E+02 -1.11280086984E+02 -1.02331253145E+02 -9.13296399112E+01 -7.81233050403E+01 -6.25504652418E+01 -4.44835616164E+01 -2.34005101686E+01 -2.56702845870E+00 2.55461683120E-01 -2.54225932365E-02 2.52992651484E-03 -2.51782586737E-04 2.50825530197E-05 -2.53156209926E-06 2.45317629639E-07 -2.03028963340E-08 2.99640281602E-10 1.51253894431E-08 3 Number of nonzero Dij 1 1 -4.21433600343E-02 1 2 -3.00168022536E-02 2 2 -2.08411904985E-02 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 0 i j (l(j)) 1.86345478544E-02 Q_int 3.57843450182E-06 3.65072134542E-06 3.72446838509E-06 3.79970511488E-06 3.87646162450E-06 3.95476861131E-06 4.03465739268E-06 4.11615991842E-06 4.19930878360E-06 4.28413724153E-06 4.37067921713E-06 4.45896932039E-06 4.54904286029E-06 4.64093585884E-06 4.73468506554E-06 4.83032797200E-06 4.92790282697E-06 5.02744865162E-06 5.12900525510E-06 5.23261325049E-06 5.33831407101E-06 5.44614998654E-06 5.55616412059E-06 5.66840046745E-06 5.78290390983E-06 5.89972023673E-06 6.01889616179E-06 6.14047934193E-06 6.26451839639E-06 6.39106292615E-06 6.52016353375E-06 6.65187184349E-06 6.78624052209E-06 6.92332329969E-06 7.06317499133E-06 7.20585151882E-06 7.35140993313E-06 7.49990843712E-06 7.65140640882E-06 7.80596442513E-06 7.96364428601E-06 8.12450903917E-06 8.28862300527E-06 8.45605180354E-06 8.62686237804E-06 8.80112302439E-06 8.97890341700E-06 9.16027463692E-06 9.34530920022E-06 9.53408108693E-06 9.72666577057E-06 9.92314024831E-06 1.01235830717E-05 1.03280743779E-05 1.05366959219E-05 1.07495311091E-05 1.09666650283E-05 1.11881844861E-05 1.14141780413E-05 1.16447360401E-05 1.18799506526E-05 1.21199159091E-05 1.23647277380E-05 1.26144840037E-05 1.28692845460E-05 1.31292312198E-05 1.33944279357E-05 1.36649807012E-05 1.39409976638E-05 1.42225891530E-05 1.45098677252E-05 1.48029482084E-05 1.51019477475E-05 1.54069858518E-05 1.57181844420E-05 1.60356678989E-05 1.63595631136E-05 1.66899995373E-05 1.70271092333E-05 1.73710269295E-05 1.77218900724E-05 1.80798388815E-05 1.84450164053E-05 1.88175685784E-05 1.91976442797E-05 1.95853953915E-05 1.99809768602E-05 2.03845467577E-05 2.07962663449E-05 2.12163001356E-05 2.16448159619E-05 2.20819850414E-05 2.25279820450E-05 2.29829851669E-05 2.34471761949E-05 2.39207405834E-05 2.44038675268E-05 2.48967500351E-05 2.53995850105E-05 2.59125733259E-05 2.64359199044E-05 2.69698338017E-05 2.75145282882E-05 2.80702209349E-05 2.86371336988E-05 2.92154930122E-05 2.98055298721E-05 3.04074799322E-05 3.10215835967E-05 3.16480861155E-05 3.22872376822E-05 3.29392935331E-05 3.36045140486E-05 3.42831648569E-05 3.49755169394E-05 3.56818467382E-05 3.64024362659E-05 3.71375732177E-05 3.78875510855E-05 3.86526692744E-05 3.94332332215E-05 4.02295545170E-05 4.10419510282E-05 4.18707470250E-05 4.27162733088E-05 4.35788673439E-05 4.44588733906E-05 4.53566426424E-05 4.62725333647E-05 4.72069110370E-05 4.81601484974E-05 4.91326260905E-05 5.01247318179E-05 5.11368614918E-05 5.21694188917E-05 5.32228159242E-05 5.42974727860E-05 5.53938181298E-05 5.65122892343E-05 5.76533321767E-05 5.88174020090E-05 6.00049629383E-05 6.12164885096E-05 6.24524617932E-05 6.37133755751E-05 6.49997325522E-05 6.63120455300E-05 6.76508376250E-05 6.90166424717E-05 7.04100044321E-05 7.18314788109E-05 7.32816320744E-05 7.47610420730E-05 7.62702982696E-05 7.78100019712E-05 7.93807665656E-05 8.09832177630E-05 8.26179938418E-05 8.42857458998E-05 8.59871381100E-05 8.77228479816E-05 8.94935666262E-05 9.12999990289E-05 9.31428643253E-05 9.50228960833E-05 9.69408425912E-05 9.88974671506E-05 1.00893548376E-04 1.02929880499E-04 1.05007273680E-04 1.07126554325E-04 1.09288565409E-04 1.11494166805E-04 1.13744235621E-04 1.16039666542E-04 1.18381372178E-04 1.20770283423E-04 1.23207349818E-04 1.25693539916E-04 1.28229841666E-04 1.30817262794E-04 1.33456831197E-04 1.36149595339E-04 1.38896624665E-04 1.41699010011E-04 1.44557864031E-04 1.47474321624E-04 1.50449540382E-04 1.53484701031E-04 1.56581007893E-04 1.59739689349E-04 1.62961998317E-04 1.66249212735E-04 1.69602636053E-04 1.73023597739E-04 1.76513453791E-04 1.80073587257E-04 1.83705408772E-04 1.87410357096E-04 1.91189899671E-04 1.95045533183E-04 1.98978784137E-04 2.02991209443E-04 2.07084397010E-04 2.11259966357E-04 2.15519569231E-04 2.19864890238E-04 2.24297647488E-04 2.28819593246E-04 2.33432514606E-04 2.38138234165E-04 2.42938610719E-04 2.47835539969E-04 2.52830955242E-04 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