***************************************************** ***************************************************** 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 2 # # Rh_opt9.dat, Rh9a_1.pao # # # Rhfcc_opt9.dat, Rh9b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Rh9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Rh9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 45 max.occupied.N 5 total.electron 45.0 valence.electron 15.0 # # 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 100 # 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 0.25 # default=1.0 pcc.ratio.origin 5.5 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 9.0 # default=5.0 (Bohr) height.of.wall 30000.0 # 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 3200 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 2.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -845.8194347812846 n= 2 l= 0 -122.6228105142596 n= 2 l= 1 -109.9288348538991 n= 3 l= 0 -21.9102898571656 n= 3 l= 1 -17.7317868340172 n= 3 l= 2 -11.0389678224416 n= 4 l= 0 -3.0254468794769 n= 4 l= 1 -1.8488909370290 n= 4 l= 2 -0.2152499914647 n= 5 l= 0 -0.1544982878172 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2876.0792162579960 Ekin = 4968.5752258782604 EHart = 1948.6349672890497 Exc = -138.3477357028814 Eec = -11562.2345773297548 Etot = Ekin + EHart + Exc + Eec Etot = -4783.3721198653257 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.15449923040179 l mu 0 1 -0.33378749701480 l mu 0 2 0.01253430833813 l mu 0 3 0.49502914638656 l mu 0 4 1.09530055214552 l mu 0 5 1.79003210098314 l mu 0 6 2.59484400506019 l mu 0 7 3.53281658050564 l mu 0 8 4.60392689068263 l mu 0 9 5.80241598101366 l mu 0 10 7.12803351873910 l mu 0 11 8.58133072663291 l mu 0 12 10.16114278041674 l mu 0 13 11.86698009255800 l mu 0 14 13.69949485164224 l mu 1 0 -1.84892689036878 l mu 1 1 -0.74143097472898 l mu 1 2 -0.25977026009759 l mu 1 3 0.10217766511955 l mu 1 4 0.63017806660001 l mu 1 5 1.31782337377131 l mu 1 6 2.15531424658502 l mu 1 7 3.13618700392216 l mu 1 8 4.25548461383656 l mu 1 9 5.50912655290445 l mu 1 10 6.89372744601371 l mu 1 11 8.40663354379483 l mu 1 12 10.04605480344880 l mu 1 13 11.81115060838660 l mu 1 14 13.70194554021461 l mu 2 0 -0.21525166136173 l mu 2 1 -0.38266129503453 l mu 2 2 -0.08508341205639 l mu 2 3 0.32023045289883 l mu 2 4 0.88525952674651 l mu 2 5 1.60169895160552 l mu 2 6 2.46321306471419 l mu 2 7 3.46558379717643 l mu 2 8 4.60565198739061 l mu 2 9 5.88091062168111 l mu 2 10 7.28941704799163 l mu 2 11 8.82980277948524 l mu 2 12 10.50124964829510 l mu 2 13 12.30335155606095 l mu 2 14 14.23587443384592 l mu 3 0 -0.30234038146776 l mu 3 1 -0.10086386749592 l mu 3 2 0.19852208416702 l mu 3 3 0.64482092008747 l mu 3 4 1.23484582615123 l mu 3 5 1.96651033317727 l mu 3 6 2.83947080310937 l mu 3 7 3.85359535035878 l mu 3 8 5.00849379942330 l mu 3 9 6.30325566608177 l mu 3 10 7.73639484616362 l mu 3 11 9.30593960557409 l mu 3 12 11.00964371755012 l mu 3 13 12.84530966663943 l mu 3 14 14.81117339730837 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15