***************************************************** ***************************************************** 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 # # Mo_opt11.dat, Mo11a_1.pao # # # Mobcc_opt11.dat, Mo11b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Mo11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Mo11.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 42 max.occupied.N 5 total.electron 42.0 valence.electron 14.0 # # 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 0.12 # default=1.0 pcc.ratio.origin 7.0 # 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 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 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 -727.7850259175298 n= 2 l= 0 -102.7911092452187 n= 2 l= 1 -91.9209060291984 n= 3 l= 0 -17.4961581868413 n= 3 l= 1 -13.9292440929008 n= 3 l= 2 -8.1168900419879 n= 4 l= 0 -2.3615639616026 n= 4 l= 1 -1.4127041179095 n= 4 l= 2 -0.1369552361959 n= 5 l= 0 -0.1490840954444 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2426.4476007587391 Ekin = 4184.3142590990628 EHart = 1658.3772415422679 Exc = -123.2852999072406 Eec = -9767.4295733088256 Etot = Ekin + EHart + Exc + Eec Etot = -4048.0233725747353 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.36160661200493 l mu 0 1 -0.15097515892151 l mu 0 2 -0.34945427224944 l mu 0 3 -0.10399007554495 l mu 0 4 0.21472817528315 l mu 0 5 0.64634234395210 l mu 0 6 1.18225965225108 l mu 0 7 1.81693399633512 l mu 0 8 2.54640533869643 l mu 0 9 3.36738817162674 l mu 0 10 4.27686053828279 l mu 0 11 5.27184829709007 l mu 0 12 6.34937363342189 l mu 0 13 7.50659114056117 l mu 0 14 8.74113301164650 l mu 1 0 -1.41272518288113 l mu 1 1 -0.69698937497967 l mu 1 2 -0.27079034171711 l mu 1 3 -0.03270706489054 l mu 1 4 0.30324375027646 l mu 1 5 0.74864159350273 l mu 1 6 1.29558738508133 l mu 1 7 1.93945497472679 l mu 1 8 2.67695763077052 l mu 1 9 3.50547873337377 l mu 1 10 4.42283878284786 l mu 1 11 5.42720828530364 l mu 1 12 6.51710384300607 l mu 1 13 7.69143722991209 l mu 1 14 8.94956268221770 l mu 2 0 -0.13695332784612 l mu 2 1 -0.37986157154249 l mu 2 2 -0.14249080905543 l mu 2 3 0.11692354020375 l mu 2 4 0.48266154189972 l mu 2 5 0.95047268026898 l mu 2 6 1.51546382707655 l mu 2 7 2.17462837140909 l mu 2 8 2.92596537474699 l mu 2 9 3.76800243567233 l mu 2 10 4.69958995560955 l mu 2 11 5.71980490919161 l mu 2 12 6.82788513223178 l mu 2 13 8.02319647742211 l mu 2 14 9.30522508522903 l mu 3 0 -0.32712012787181 l mu 3 1 -0.14128710201858 l mu 3 2 0.05663697388858 l mu 3 3 0.34956864382497 l mu 3 4 0.73858553482877 l mu 3 5 1.22058270322409 l mu 3 6 1.79498095689030 l mu 3 7 2.46166116745262 l mu 3 8 3.22060295597180 l mu 3 9 4.07171042252196 l mu 3 10 5.01467996345447 l mu 3 11 6.04897150423122 l mu 3 12 7.17381916252001 l mu 3 13 8.38826975082365 l mu 3 14 9.69126202761743 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15