***************************************************** ***************************************************** The numerical atomic orbitals were generated by the variational optimization with OpenMX, and a patch work with mpao. A set of contraction coefficients can be found below. ***************************************************** ***************************************************** number.optpao 3 # # Ag_opt.dat, Ag7a_1.pao # # # Ag2_opt.dat, Ag7b_1.pao # # # Agfcc_opt.dat, Ag7c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ag7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ag7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 47 max.occupied.N 5 total.electron 47.0 valence.electron 17.0 # # parameters for solving 1D-differential equations # grid.xmin -9.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.2 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 60 # default=40 scf.Mixing.Type Simple # Simple|GR-Pulay scf.Init.Mixing.Weight 0.10 # default=0.300 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.400 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.60 # default=smallest_cutoff_vps local.origin.ratio 2.00 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 20 # default=50 ghost.check off # ON|OFF # # Core electron density for partial core correction # pcc.ratio=rho_core/rho_V, # pcc.ratio.origin = rho_core(orgin)/rho_core(ip) # charge.pcc.calc on # ON|OFF pcc.ratio 0.20 # default=1.0 pcc.ratio.origin 5.5 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 7.0 # default=5.0 (Bohr) height.of.wall 20000.0 # default=4000.0 (Hartree) rising.edge 0.2 # default=0.5(Bohr),r1=rc-rising.edge search.LowerE -3.000 # default=-3.000 (Hartree) search.UpperE 60.000 # default=20.000 (Hartree) num.of.partition 1200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-4458.9128942182697 (Hartree) NormRD=21675.7226396479127 SCF= 2 Eeigen=-3725.9586725927302 (Hartree) NormRD=20603.7319113209378 SCF= 3 Eeigen=-3649.2940309477272 (Hartree) NormRD=20480.9139596310961 SCF= 4 Eeigen=-3634.9292066536664 (Hartree) NormRD=6964.0677320433088 SCF= 5 Eeigen=-3373.9052538112019 (Hartree) NormRD=2135.8357346725456 SCF= 6 Eeigen=-3262.2085832224207 (Hartree) NormRD=731.6116793050926 SCF= 7 Eeigen=-3223.7424913376867 (Hartree) NormRD=250.8400028954923 SCF= 8 Eeigen=-3211.9585627188476 (Hartree) NormRD= 86.1925822457406 SCF= 9 Eeigen=-3206.8099498362990 (Hartree) NormRD= 29.7827421144392 SCF= 10 Eeigen=-3203.4671741978855 (Hartree) NormRD= 10.3541168649408 SCF= 11 Eeigen=-3201.2654517223204 (Hartree) NormRD= 3.6166193679365 SCF= 12 Eeigen=-3199.8571832456651 (Hartree) NormRD= 1.2676934543348 SCF= 13 Eeigen=-3198.9774372869479 (Hartree) NormRD= 0.4455357243192 SCF= 14 Eeigen=-3198.4380084397303 (Hartree) NormRD= 0.1569111696423 SCF= 15 Eeigen=-3198.1115776943993 (Hartree) NormRD= 0.0553541152666 SCF= 16 Eeigen=-3197.9158477453934 (Hartree) NormRD= 0.0195542331892 SCF= 17 Eeigen=-3197.7992211391311 (Hartree) NormRD= 0.0069155675619 SCF= 18 Eeigen=-3197.7300238393168 (Hartree) NormRD= 0.0024481217983 SCF= 19 Eeigen=-3197.6890848420121 (Hartree) NormRD= 0.0008673464337 SCF= 20 Eeigen=-3197.6649105923393 (Hartree) NormRD= 0.0003075056429 SCF= 21 Eeigen=-3197.6506537002406 (Hartree) NormRD= 0.0001090859654 SCF= 22 Eeigen=-3197.6422525967464 (Hartree) NormRD= 0.0000387169079 SCF= 23 Eeigen=-3197.6373045677606 (Hartree) NormRD= 0.0000137471999 SCF= 24 Eeigen=-3197.6343914088607 (Hartree) NormRD= 0.0000048829236 SCF= 25 Eeigen=-3197.6326769575594 (Hartree) NormRD= 0.0000017348897 SCF= 26 Eeigen=-3197.6316680368359 (Hartree) NormRD= 0.0000006165488 SCF= 27 Eeigen=-3197.6310742201722 (Hartree) NormRD= 0.0000002191530 SCF= 28 Eeigen=-3197.6307248163371 (Hartree) NormRD= 0.0000000779102 SCF= 29 Eeigen=-3197.6305195093728 (Hartree) NormRD= 0.0000000277010 SCF= 30 Eeigen=-3197.6303987891315 (Hartree) NormRD= 0.0000000098500 SCF= 31 Eeigen=-3197.6303278563423 (Hartree) NormRD= 0.0000000035028 SCF= 32 Eeigen=-3197.6302857109645 (Hartree) NormRD= 0.0000000012457 SCF= 33 Eeigen=-3197.6302613507023 (Hartree) NormRD= 0.0000000004430 SCF= 34 Eeigen=-3197.6302470068190 (Hartree) NormRD= 0.0000000001576 SCF= 35 Eeigen=-3197.6302433065152 (Hartree) NormRD= 0.0000000001062 SCF= 36 Eeigen=-3197.6302428208942 (Hartree) NormRD= 0.0000000001003 SCF= 37 Eeigen=-3197.6302427734549 (Hartree) NormRD= 0.0000000000997 SCF= 38 Eeigen=-3197.6302427541304 (Hartree) NormRD= 0.0000000000995 SCF= 39 Eeigen=-3197.6302427351930 (Hartree) NormRD= 0.0000000000993 SCF= 40 Eeigen=-3197.6302427165915 (Hartree) NormRD= 0.0000000000991 SCF= 41 Eeigen=-3197.6302427005498 (Hartree) NormRD= 0.0000000000989 SCF= 42 Eeigen=-3197.6302426819730 (Hartree) NormRD= 0.0000000000987 SCF= 43 Eeigen=-3197.6302426659490 (Hartree) NormRD= 0.0000000000985 SCF= 44 Eeigen=-3197.6302426474040 (Hartree) NormRD= 0.0000000000983 SCF= 45 Eeigen=-3197.6302426314251 (Hartree) NormRD= 0.0000000000981 SCF= 46 Eeigen=-3197.6302426129014 (Hartree) NormRD= 0.0000000000979 SCF= 47 Eeigen=-3197.6302425969648 (Hartree) NormRD= 0.0000000000977 SCF= 48 Eeigen=-3197.6302425784684 (Hartree) NormRD= 0.0000000000976 SCF= 49 Eeigen=-3197.6302425625545 (Hartree) NormRD= 0.0000000000974 SCF= 50 Eeigen=-3197.6302425441036 (Hartree) NormRD= 0.0000000000972 SCF= 51 Eeigen=-3197.6302425282165 (Hartree) NormRD= 0.0000000000970 SCF= 52 Eeigen=-3197.6302425098070 (Hartree) NormRD= 0.0000000000968 SCF= 53 Eeigen=-3197.6302424939604 (Hartree) NormRD= 0.0000000000966 SCF= 54 Eeigen=-3197.6302424755886 (Hartree) NormRD= 0.0000000000964 SCF= 55 Eeigen=-3197.6302424597666 (Hartree) NormRD= 0.0000000000962 SCF= 56 Eeigen=-3197.6302424414275 (Hartree) NormRD= 0.0000000000960 SCF= 57 Eeigen=-3197.6302424256446 (Hartree) NormRD= 0.0000000000958 SCF= 58 Eeigen=-3197.6302424073424 (Hartree) NormRD= 0.0000000000956 SCF= 59 Eeigen=-3197.6302423915854 (Hartree) NormRD= 0.0000000000954 SCF= 60 Eeigen=-3197.6302423733100 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -929.9010930193865 n= 2 l= 0 -136.9033408413727 n= 2 l= 1 -122.8369697537371 n= 3 l= 0 -25.0874644175207 n= 3 l= 1 -20.4616254929867 n= 3 l= 2 -13.1533623594111 n= 4 l= 0 -3.4754548689031 n= 4 l= 1 -2.1373078014836 n= 4 l= 2 -0.2601507157515 n= 5 l= 0 -0.1449870380736 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3197.6302423733100 Ekin = 5539.9941262704569 EHart = 2162.0840227958920 Exc = -148.9733450141950 Eec = -12868.2744461806269 Etot = Ekin + EHart + Exc + Eec Etot = -5315.1696421284732 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.14499064032726 l mu 0 1 0.28329549777508 l mu 0 2 0.94617020785008 l mu 0 3 1.83247944043407 l mu 0 4 2.85969354716253 l mu 0 5 4.00738544926793 l mu 0 6 5.35176754841695 l mu 0 7 6.92356526220687 l mu 0 8 8.71152455960723 l mu 0 9 10.71388550752647 l mu 0 10 12.92913683036944 l mu 0 11 15.35531368054193 l mu 0 12 17.99330656176875 l mu 0 13 20.84311397941459 l mu 0 14 23.90406175330689 l mu 1 0 -2.13736296049107 l mu 1 1 0.02391492727939 l mu 1 2 0.44415510563589 l mu 1 3 1.15617739640664 l mu 1 4 2.13378539332082 l mu 1 5 3.36052109175175 l mu 1 6 4.82474956201686 l mu 1 7 6.51699028354660 l mu 1 8 8.42906107766970 l mu 1 9 10.55413098766384 l mu 1 10 12.88731979878002 l mu 1 11 15.42635997486079 l mu 1 12 18.17166288936791 l mu 1 13 21.12542926825996 l mu 1 14 24.29016123070815 l mu 2 0 -0.26015333018887 l mu 2 1 0.24416006440328 l mu 2 2 0.76706987106519 l mu 2 3 1.54933945760868 l mu 2 4 2.57625300109675 l mu 2 5 3.84236981427717 l mu 2 6 5.34183341738398 l mu 2 7 7.06848199230976 l mu 2 8 9.01676264690477 l mu 2 9 11.18315533127030 l mu 2 10 13.56676937664893 l mu 2 11 16.16826121441873 l mu 2 12 18.98787790779841 l mu 2 13 22.02443769223247 l mu 2 14 25.27599321981529 l mu 3 0 0.39314120989981 l mu 3 1 0.89240411284847 l mu 3 2 1.50651687673997 l mu 3 3 2.26184383446936 l mu 3 4 3.24767115461747 l mu 3 5 4.49127971215206 l mu 3 6 5.98834395283735 l mu 3 7 7.73315578434929 l mu 3 8 9.71965334428030 l mu 3 9 11.94042858538865 l mu 3 10 14.38742167854305 l mu 3 11 17.05368167514297 l mu 3 12 19.93528613248018 l mu 3 13 23.03208622857208 l mu 3 14 26.34634924336223 l mu 4 0 0.61032206207931 l mu 4 1 1.28764818160290 l mu 4 2 2.17273019931803 l mu 4 3 3.28490136496864 l mu 4 4 4.62316293162372 l mu 4 5 6.16919615971589 l mu 4 6 7.91415835042883 l mu 4 7 9.86172277456277 l mu 4 8 12.01640524351381 l mu 4 9 14.38267207119809 l mu 4 10 16.96491907063848 l mu 4 11 19.76644522065353 l mu 4 12 22.78853512174710 l mu 4 13 26.03055171877196 l mu 4 14 29.49100544622787 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15