***************************************************** ***************************************************** 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 # # Al_opt.dat, Al8.0opt1.pao # # # Al2_opt.dat, Al8.0opt2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Al8.0Sp Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Al8.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 13 max.occupied.N 3 total.electron 13.0 valence.electron 3.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.5 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # 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 0.700 # 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 4 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # default=smallest_cutoff_vps local.origin.ratio 2.50 # 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 70 # 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 3.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 8.0 # 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 50.000 # default=20.000 (Hartree) num.of.partition 2200 # 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 -55.4902571902000 n= 2 l= 0 -3.9568391439151 n= 2 l= 1 -2.5427017708586 n= 3 l= 0 -0.2734386033484 n= 3 l= 1 -0.0850731348212 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -134.7823536348996 Ekin = 243.1015179559261 EHart = 113.1895802410190 Exc = -18.4302152697885 Eec = -580.5168089413251 Etot = Ekin + EHart + Exc + Eec Etot = -242.6559260141684 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.27343990625221 l mu 0 1 0.10846856451034 l mu 0 2 0.54574611931431 l mu 0 3 1.16849521323523 l mu 0 4 1.93631622161915 l mu 0 5 2.82636075041197 l mu 0 6 3.85412201046305 l mu 0 7 5.04896387972117 l mu 0 8 6.41407692490448 l mu 0 9 7.94020379912199 l mu 0 10 9.62545816259566 l mu 0 11 11.47270654011133 l mu 0 12 13.48184297286375 l mu 0 13 15.65109557948506 l mu 0 14 17.98065707640576 l mu 1 0 -0.08507463754725 l mu 1 1 0.21006776665336 l mu 1 2 0.67052999043452 l mu 1 3 1.30771552320691 l mu 1 4 2.10499344362477 l mu 1 5 3.05947917209480 l mu 1 6 4.17732517930445 l mu 1 7 5.46138987853192 l mu 1 8 6.90819040252691 l mu 1 9 8.51434510860853 l mu 1 10 10.28044551202737 l mu 1 11 12.20823143346541 l mu 1 12 14.29749430230679 l mu 1 13 16.54717149178000 l mu 1 14 18.95727894414917 l mu 2 0 0.11335914493583 l mu 2 1 0.39648808138076 l mu 2 2 0.85875004390592 l mu 2 3 1.48299362029148 l mu 2 4 2.27025071554942 l mu 2 5 3.22622732509095 l mu 2 6 4.35580668731775 l mu 2 7 5.65998801914120 l mu 2 8 7.13726345266605 l mu 2 9 8.78553560578688 l mu 2 10 10.60302913453773 l mu 2 11 12.58813021497055 l mu 2 12 14.73890538514536 l mu 2 13 17.05314663046975 l mu 2 14 19.52911082730648 l mu 3 0 0.28807478039400 l mu 3 1 0.69569336393807 l mu 3 2 1.28042862920586 l mu 3 3 2.04452306843278 l mu 3 4 2.98685577964468 l mu 3 5 4.10158347352701 l mu 3 6 5.38006674029041 l mu 3 7 6.81527917754586 l mu 3 8 8.40588712215748 l mu 3 9 10.15565706237003 l mu 3 10 12.06823222147917 l mu 3 11 14.14396859148169 l mu 3 12 16.38175406643514 l mu 3 13 18.78156798805126 l mu 3 14 21.34422476945308 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15