Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 3 2 2014 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.45000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 0.00000000000 1.40000000000 -10.01984066000 3P 3 1 6.00 0.00000000000 1.55000000000 -6.88107574200 3D 3 2 8.00 0.00000000000 1.50000000000 -1.85277483900 4S 4 0 2.00 0.00000000000 1.40000000000 -1.13753027100 4P 4 1 0.00 0.00000000000 1.55000000000 -0.65159567400 0 Version Number Cu Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 19.00000000000 Z valence -401.80147575600 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 867 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 3D 2 8.00 4S 0 2.00 4P 1 0.00 0.00000000000E+00 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-9.73926827886E-01 -9.56547882487E-01 -9.34200911890E-01 -9.06637219965E-01 -8.73643722874E-01 -8.35052292170E-01 -7.90749806182E-01 -7.40688748028E-01 -6.84898125898E-01 -6.23494400215E-01 -5.56692014709E-01 -4.84813011090E-01 -4.08295094868E-01 -3.27697381965E-01 -2.43702931898E-01 -1.57117034345E-01 -6.88601105894E-02 2.00460037978E-02 1.08499655488E-01 1.95350078422E-01 2.79438278627E-01 3.59648877349E-01 4.34973180826E-01 5.04582989123E-01 5.67913560802E-01 6.24752667859E-01 6.75330721449E-01 7.20404473616E-01 7.61323778134E-01 8.00067338609E-01 8.39229418314E-01 8.81935381542E-01 9.31660199251E-01 9.91921507472E-01 1.06581884666E+00 1.15539542212E+00 1.26081133459E+00 1.37934243738E+00 1.50426368968E+00 1.62374996226E+00 1.72004480047E+00 1.76932849099E+00 1.74298851049E+00 1.61139835600E+00 1.35188230046E+00 9.63512734837E-01 4.90705731389E-01 9.72194471248E-02 -5.43435356771E-03 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 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 9 Number of nonzero Dij 1 1 -6.32491891437E-01 1 2 -2.76212026805E+00 2 2 8.73514349034E+00 3 3 2.36698782234E+01 3 4 -3.56894289398E+01 4 4 5.18523952151E+01 5 5 2.13129541047E+02 5 6 -2.36553239967E+02 6 6 2.62113512346E+02 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.15000000000E+00 2 1.15000000000E+00 3 1.15000000000E+00 4 1.15000000000E+00 5 1.15000000000E+00 1 1 0 i j (l(j)) 3.14658371086E-01 Q_int 0.00000000000E+00 6.82110063214E-12 2.77527843774E-11 6.35187561998E-11 1.14871728246E-10 1.82594489296E-10 2.67501012279E-10 3.70437601168E-10 4.92284078658E-10 6.33955016033E-10 7.96401006707E-10 9.80609984965E-10 1.18760859149E-09 1.41846358729E-09 1.67428331777E-09 1.95621922861E-09 2.26546743536E-09 2.60327034856E-09 2.97091835634E-09 3.36975156653E-09 3.80116161034E-09 4.26659350971E-09 4.76754761068E-09 5.30558158490E-09 5.88231250187E-09 6.49941897420E-09 7.15864337845E-09 7.86179415438E-09 8.61074818505E-09 9.40745326081E-09 1.02539306300E-08 1.11522776394E-08 1.21046704678E-08 1.31133669549E-08 1.41807095309E-08 1.53091282480E-08 1.65011439187E-08 1.77593713646E-08 1.90865227789E-08 2.04854112069E-08 2.19589541491E-08 2.35101772898E-08 2.51422183574E-08 2.68583311194E-08 2.86618895178E-08 3.05563919485E-08 3.25454656922E-08 3.46328714987E-08 3.68225083328E-08 3.91184182860E-08 4.15247916599E-08 4.40459722276E-08 4.66864626789E-08 4.94509302560E-08 5.23442125865E-08 5.53713237194E-08 5.85374603728E-08 6.18480083995E-08 6.53085494784E-08 6.89248680395E-08 7.27029584307E-08 7.66490323346E-08 8.07695264443E-08 8.50711104068E-08 8.95606950434E-08 9.42454408568E-08 9.91327668351E-08 1.04230359562E-07 1.09546182646E-07 1.15088486475E-07 1.20865818315E-07 1.26887032757E-07 1.33161302529E-07 1.39698129687E-07 1.46507357190E-07 1.53599180883E-07 1.60984161892E-07 1.68673239461E-07 1.76677744219E-07 1.85009411924E-07 1.93680397675E-07 2.02703290625E-07 2.12091129198E-07 2.21857416846E-07 2.32016138341E-07 2.42581776642E-07 2.53569330347E-07 2.64994331749E-07 2.76872865519E-07 2.89221588041E-07 3.02057747417E-07 3.15399204166E-07 3.29264452642E-07 3.43672643200E-07 3.58643605121E-07 3.74197870345E-07 3.90356698020E-07 4.07142099906E-07 4.24576866659E-07 4.42684595028E-07 4.61489715995E-07 4.81017523893E-07 5.01294206530E-07 5.22346876361E-07 5.44203602741E-07 5.66893445297E-07 5.90446488451E-07 6.14893877150E-07 6.40267853826E-07 6.66601796640E-07 6.93930259055E-07 7.22289010773E-07 7.51715080101E-07 7.82246797772E-07 8.13923842295E-07 8.46787286872E-07 8.80879647942E-07 9.16244935401E-07 9.52928704572E-07 9.90978109962E-07 1.03044196089E-06 1.07137077904E-06 1.11381685801E-06 1.15783432489E-06 1.20347920406E-06 1.25080948305E-06 1.29988518087E-06 1.35076841850E-06 1.40352349199E-06 1.45821694799E-06 1.51491766196E-06 1.57369691899E-06 1.63462849753E-06 1.69778875597E-06 1.76325672214E-06 1.83111418609E-06 1.90144579585E-06 1.97433915670E-06 2.04988493377E-06 2.12817695820E-06 2.20931233700E-06 2.29339156666E-06 2.38051865079E-06 2.47080122169E-06 2.56435066622E-06 2.66128225601E-06 2.76171528214E-06 2.86577319451E-06 2.97358374599E-06 3.08527914161E-06 3.20099619284E-06 3.32087647726E-06 3.44506650370E-06 3.57371788317E-06 3.70698750558E-06 3.84503772264E-06 3.98803653712E-06 4.13615779855E-06 4.28958140574E-06 4.44849351632E-06 4.61308676347E-06 4.78356048017E-06 4.96012093119E-06 5.14298155308E-06 5.33236320250E-06 5.52849441305E-06 5.73161166107E-06 5.94195964053E-06 6.15979154747E-06 6.38536937426E-06 6.61896421400E-06 6.86085657546E-06 7.11133670889E-06 7.37070494308E-06 7.63927203403E-06 7.91735952576E-06 8.20530012345E-06 8.50343807956E-06 8.81212959325E-06 9.13174322359E-06 9.46266031703E-06 9.80527544970E-06 1.01599968848E-05 1.05272470462E-05 1.09074630076E-05 1.13010969996E-05 1.17086169333E-05 1.21305069431E-05 1.25672679465E-05 1.30194182255E-05 1.34874940259E-05 1.39720501789E-05 1.44736607429E-05 1.49929196688E-05 1.55304414869E-05 1.60868620183E-05 1.66628391110E-05 1.72590534007E-05 1.78762090983E-05 1.85150348047E-05 1.91762843536E-05 1.98607376829E-05 2.05692017373E-05 2.13025114005E-05 2.20615304613E-05 2.28471526114E-05 2.36603024788E-05 2.45019366964E-05 2.53730450075E-05 2.62746514091E-05 2.72078153358E-05 2.81736328828E-05 2.91732380727E-05 3.02078041652E-05 3.12785450117E-05 3.23867164579E-05 3.35336177929E-05 3.47205932503E-05 3.59490335594E-05 3.72203775510E-05 3.85361138178E-05 3.98977824331E-05 4.13069767274E-05 4.27653451276E-05 4.42745930587E-05 4.58364849116E-05 4.74528460785E-05 4.91255650587E-05 5.08565956366E-05 5.26479591355E-05 5.45017467485E-05 5.64201219499E-05 5.84053229900E-05 6.04596654757E-05 6.25855450401E-05 6.47854401041E-05 6.70619147333E-05 6.94176215934E-05 7.18553050074E-05 7.43778041180E-05 7.69880561595E-05 7.96890998421E-05 8.24840788530E-05 8.53762454777E-05 8.83689643471E-05 9.14657163127E-05 9.46701024559E-05 9.79858482355E-05 1.01416807778E-04 1.04966968314E-04 1.08640454773E-04 1.12441534529E-04 1.16374622314E-04 1.20444285300E-04 1.24655248359E-04 1.29012399496E-04 1.33520795478E-04 1.38185667653E-04 1.43012427967E-04 1.48006675194E-04 1.53174201377E-04 1.58520998487E-04 1.64053265323E-04 1.69777414632E-04 1.75700080496E-04 1.81828125948E-04 1.88168650876E-04 1.94729000179E-04 2.01516772211E-04 2.08539827520E-04 2.15806297882E-04 2.23324595644E-04 2.31103423395E-04 2.39151783967E-04 2.47478990777E-04 2.56094678527E-04 2.65008814274E-04 2.74231708877E-04 2.83774028840E-04 2.93646808562E-04 3.03861463003E-04 3.14429800797E-04 3.25364037801E-04 3.36676811124E-04 3.48381193623E-04 3.60490708912E-04 3.73019346872E-04 3.85981579709E-04 3.99392378549E-04 4.13267230610E-04 4.27622156965E-04 4.42473730908E-04 4.57839096958E-04 4.73735990508E-04 4.90182758152E-04 5.07198378707E-04 5.24802484958E-04 5.43015386150E-04 5.61858091239E-04 5.81352332958E-04 6.01520592692E-04 6.22386126216E-04 6.43972990302E-04 6.66306070250E-04 6.89411108352E-04 7.13314733335E-04 7.38044490804E-04 7.63628874735E-04 7.90097360040E-04 8.17480436242E-04 8.45809642303E-04 8.75117602645E-04 9.05438064395E-04 9.36805935899E-04 9.69257326560E-04 1.00282958802E-03 1.03756135677E-03 1.07349259817E-03 1.11066465202E-03 1.14912027962E-03 1.18890371250E-03 1.23006070278E-03 1.27263857518E-03 1.31668628092E-03 1.36225445334E-03 1.40939546545E-03 1.45816348947E-03 1.50861455828E-03 1.56080662909E-03 1.61479964918E-03 1.67065562382E-03 1.72843868665E-03 1.78821517225E-03 1.85005369126E-03 1.91402520805E-03 1.98020312094E-03 2.04866334518E-03 2.11948439867E-03 2.19274749062E-03 2.26853661313E-03 2.34693863590E-03 2.42804340405E-03 2.51194383926E-03 2.59873604429E-03 2.68851941099E-03 2.78139673188E-03 2.87747431550E-03 2.97686210556E-03 3.07967380407E-03 3.18602699857E-03 3.29604329353E-03 3.40984844615E-03 3.52757250662E-03 3.64934996303E-03 3.77531989100E-03 3.90562610831E-03 4.04041733455E-03 4.17984735599E-03 4.32407519589E-03 4.47326529034E-03 4.62758766980E-03 4.78721814658E-03 4.95233850837E-03 5.12313671802E-03 5.29980711983E-03 5.48255065231E-03 5.67157506800E-03 5.86709516009E-03 6.06933299641E-03 6.27851816081E-03 6.49488800215E-03 6.71868789122E-03 6.95017148571E-03 7.18960100341E-03 7.43724750405E-03 7.69339117982E-03 7.95832165489E-03 8.23233829417E-03 8.51575052149E-03 8.80887814753E-03 9.11205170764E-03 9.42561280985E-03 9.74991449336E-03 1.00853215976E-02 1.04322111424E-02 1.07909727190E-02 1.11620088927E-02 1.15457356172E-02 1.19425826605E-02 1.23529940435E-02 1.27774284900E-02 1.32163598904E-02 1.36702777771E-02 1.41396878136E-02 1.46251122965E-02 1.51270906708E-02 1.56461800590E-02 1.61829558031E-02 1.67380120216E-02 1.73119621792E-02 1.79054396715E-02 1.85190984226E-02 1.91536134981E-02 1.98096817311E-02 2.04880223627E-02 2.11893776963E-02 2.19145137657E-02 2.26642210169E-02 2.34393150034E-02 2.42406370939E-02 2.50690551936E-02 2.59254644770E-02 2.68107881329E-02 2.77259781202E-02 2.86720159338E-02 2.96499133810E-02 3.06607133649E-02 3.17054906766E-02 3.27853527928E-02 3.39014406786E-02 3.50549295932E-02 3.62470298974E-02 3.74789878600E-02 3.87520864620E-02 4.00676461958E-02 4.14270258556E-02 4.28316233177E-02 4.42828763066E-02 4.57822631427E-02 4.73313034685E-02 4.89315589486E-02 5.05846339382E-02 5.22921761148E-02 5.40558770686E-02 5.58774728426E-02 5.77587444181E-02 5.97015181361E-02 6.17076660470E-02 6.37791061797E-02 6.59178027187E-02 6.81257660811E-02 7.04050528789E-02 7.27577657559E-02 7.51860530834E-02 7.76921085024E-02 8.02781702931E-02 8.29465205554E-02 8.56994841822E-02 8.85394276025E-02 9.14687572746E-02 9.44899179032E-02 9.76053903558E-02 1.00817689250E-01 1.04129360180E-01 1.07542976557E-01 1.11061136013E-01 1.14686456354E-01 1.18421570999E-01 1.22269123878E-01 1.26231763739E-01 1.30312137811E-01 1.34512884780E-01 1.38836627011E-01 1.43285961971E-01 1.47863452778E-01 1.52571617824E-01 1.57412919384E-01 1.62389751165E-01 1.67504424685E-01 1.72759154436E-01 1.78156041719E-01 1.83697057084E-01 1.89384021274E-01 1.95218584584E-01 2.01202204534E-01 2.07336121776E-01 2.13621334112E-01 2.20058568542E-01 2.26648251240E-01 2.33390475353E-01 2.40284966540E-01 2.47331046158E-01 2.54527591998E-01 2.61872996524E-01 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