***************************************************** ***************************************************** 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 # # Cs_opt16.dat, Cs16a_1.pao # # # Csbcc_opt16.dat, Cs16b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Cs16.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Cs16.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 55 max.occupied.N 6 total.electron 55.0 valence.electron 9.0 # # parameters for solving 1D-differential equations # grid.xmin -9.7 # 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 0.600 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 5 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.60 # 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 0.2 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 16.0 # 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 3000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1313.8923559938016 n= 2 l= 0 -206.0963885337972 n= 2 l= 1 -184.9553036089876 n= 3 l= 0 -42.8488339283786 n= 3 l= 1 -36.0365252015249 n= 3 l= 2 -26.0114856814751 n= 4 l= 0 -8.0854944235356 n= 4 l= 1 -5.9058319465864 n= 4 l= 2 -2.7272686794961 n= 5 l= 0 -0.9806376306149 n= 5 l= 1 -0.4960134599464 n= 6 l= 0 -0.0760696420520 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -4795.6330795742915 Ekin = 8243.0958217430489 EHart = 3046.9262422774245 Exc = -191.1383840364244 Eec = -18884.2432674397423 Etot = Ekin + EHart + Exc + Eec Etot = -7785.3595874556931 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.98064591921977 l mu 0 1 -0.07662928765801 l mu 0 2 -0.11457260396280 l mu 0 3 -0.00247259368058 l mu 0 4 0.15569316793555 l mu 0 5 0.36573481852282 l mu 0 6 0.62330455978409 l mu 0 7 0.92650863644395 l mu 0 8 1.27416574060023 l mu 0 9 1.66492087453333 l mu 0 10 2.09722500585166 l mu 0 11 2.56947537962299 l mu 0 12 3.08020039224831 l mu 0 13 3.62801352725422 l mu 0 14 4.21149589303892 l mu 1 0 -0.49601579846273 l mu 1 1 -0.21358735836142 l mu 1 2 -0.07462222577415 l mu 1 3 0.04249278496123 l mu 1 4 0.21048856689036 l mu 1 5 0.42925199025920 l mu 1 6 0.69469058015344 l mu 1 7 1.00441559183244 l mu 1 8 1.35723722850502 l mu 1 9 1.75217492699238 l mu 1 10 2.18808636110457 l mu 1 11 2.66374815085921 l mu 1 12 3.17823363426289 l mu 1 13 3.73115768089975 l mu 1 14 4.32248451257396 l mu 2 0 -0.33765887841150 l mu 2 1 -0.10133017787409 l mu 2 2 -0.00310956079994 l mu 2 3 0.13726350296526 l mu 2 4 0.32511449251204 l mu 2 5 0.55864051245754 l mu 2 6 0.83719315143726 l mu 2 7 1.15908554883879 l mu 2 8 1.52271490727516 l mu 2 9 1.92724112944562 l mu 2 10 2.37236297153598 l mu 2 11 2.85789439497477 l mu 2 12 3.38357559853133 l mu 2 13 3.94930304579694 l mu 2 14 4.55517757922206 l mu 3 0 -0.70191425176591 l mu 3 1 -0.06474643468121 l mu 3 2 0.01553325632495 l mu 3 3 0.13752289784563 l mu 3 4 0.30190346284765 l mu 3 5 0.51294124204570 l mu 3 6 0.77009105663815 l mu 3 7 1.07157372425911 l mu 3 8 1.41731897553477 l mu 3 9 1.80739765322655 l mu 3 10 2.24127452423597 l mu 3 11 2.71809831177584 l mu 3 12 3.23711076065940 l mu 3 13 3.79771827241438 l mu 3 14 4.39923756538201 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15