***************************************************** ***************************************************** 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 # # Hf_opt11.dat, Hf11a_1.pao # # # Hffcc_opt11.dat, Hf11b_1.pao # # # Hf2_opt11.dat, Hf11c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Hf11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Hf11.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 72 max.occupied.N 6 total.electron 72.0 valence.electron 12.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # 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 1000 # 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 0.500 # 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 5 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.90 # 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 60 # 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 0.4 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 11.0 # 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 50.000 # default=20.000 (Hartree) num.of.partition 4000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2394.8243741481210 n= 2 l= 0 -409.4924161873012 n= 2 l= 1 -359.8061067545739 n= 3 l= 0 -93.3064962938967 n= 3 l= 1 -78.4457529212064 n= 3 l= 2 -60.7783590269597 n= 4 l= 0 -18.7951096773042 n= 4 l= 1 -13.9145645407702 n= 4 l= 2 -7.5861638956024 n= 4 l= 3 -0.6189931122781 n= 5 l= 0 -2.4560461680121 n= 5 l= 1 -1.3049230964540 n= 5 l= 2 -0.0976828264038 n= 6 l= 0 -0.1863465434212 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -9251.4561603644615 Ekin = 16670.6629773904788 EHart = 5913.8905375363611 Exc = -305.4261495801481 Eec = -37352.8579144723481 Etot = Ekin + EHart + Exc + Eec Etot = -15073.7305491256557 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.45606756950669 l mu 0 1 -0.19054292995892 l mu 0 2 0.04599321817814 l mu 0 3 0.28537215641423 l mu 0 4 0.63516843180857 l mu 0 5 1.08963967572032 l mu 0 6 1.64249382656257 l mu 0 7 2.28952639503049 l mu 0 8 3.02693450385417 l mu 0 9 3.85076392042528 l mu 0 10 4.75704429454968 l mu 0 11 5.74208744902251 l mu 0 12 6.80309802301645 l mu 0 13 7.93912553045332 l mu 0 14 9.15172905492395 l mu 1 0 -1.30493957884549 l mu 1 1 -0.04752915955579 l mu 1 2 0.12237483433770 l mu 1 3 0.39196073549319 l mu 1 4 0.76613292652782 l mu 1 5 1.24144344058798 l mu 1 6 1.81418379434761 l mu 1 7 2.48120670567039 l mu 1 8 3.23999833203654 l mu 1 9 4.08811616657350 l mu 1 10 5.02317417514525 l mu 1 11 6.04303478938166 l mu 1 12 7.14595735974650 l mu 1 13 8.33074325090654 l mu 1 14 9.59687956686916 l mu 2 0 -0.09767409318512 l mu 2 1 0.08539491522544 l mu 2 2 0.29112284668250 l mu 2 3 0.59959958154256 l mu 2 4 1.00828930608138 l mu 2 5 1.51153975491621 l mu 2 6 2.10732803361836 l mu 2 7 2.79390168061008 l mu 2 8 3.56976437490496 l mu 2 9 4.43367007864005 l mu 2 10 5.38448010890815 l mu 2 11 6.42131640665341 l mu 2 12 7.54372799461172 l mu 2 13 8.75164761772797 l mu 2 14 10.04517977237263 l mu 3 0 0.14078763571839 l mu 3 1 0.34101583090279 l mu 3 2 0.63147005101908 l mu 3 3 1.01841920085169 l mu 3 4 1.49658288609973 l mu 3 5 2.06092175418375 l mu 3 6 2.70412504150499 l mu 3 7 3.42319393214661 l mu 3 8 4.22358429294357 l mu 3 9 5.11397591377191 l mu 3 10 6.09850172075808 l mu 3 11 7.17612838785929 l mu 3 12 8.34424557282981 l mu 3 13 9.60088147645960 l mu 3 14 10.94487856000976 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15