***************************************************** ***************************************************** 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_opt9.dat, Mo9a_1.pao # # # Mobcc_opt9.dat, Mo9b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Mo9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Mo9.0p # 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 9.0 # 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 -727.7822831382832 n= 2 l= 0 -102.7862010699412 n= 2 l= 1 -91.9157381639567 n= 3 l= 0 -17.4910515995169 n= 3 l= 1 -13.9240931691021 n= 3 l= 2 -8.1117413725070 n= 4 l= 0 -2.3564784289494 n= 4 l= 1 -1.4076463712601 n= 4 l= 2 -0.1323511846052 n= 5 l= 0 -0.1444670326699 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2426.2405313800596 Ekin = 4184.3460202306524 EHart = 1658.5896371551860 Exc = -123.2957372382699 Eec = -9767.6658296404821 Etot = Ekin + EHart + Exc + Eec Etot = -4048.0259094929138 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.35651860083229 l mu 0 1 -0.14640452539361 l mu 0 2 -0.33569759238730 l mu 0 3 0.02569454536268 l mu 0 4 0.54952689360672 l mu 0 5 1.23640489061565 l mu 0 6 2.07476415624249 l mu 0 7 3.05608920648025 l mu 0 8 4.17315814006222 l mu 0 9 5.41908056871067 l mu 0 10 6.78703135176553 l mu 0 11 8.27081052268156 l mu 0 12 9.86623646245664 l mu 0 13 11.57282339302068 l mu 0 14 13.39429702454824 l mu 1 0 -1.40766899229816 l mu 1 1 -0.69346209026257 l mu 1 2 -0.24346615447821 l mu 1 3 0.13192868595562 l mu 1 4 0.67703333666273 l mu 1 5 1.38014548834392 l mu 1 6 2.23143807509244 l mu 1 7 3.22399529330621 l mu 1 8 4.35241606624677 l mu 1 9 5.61238611771695 l mu 1 10 7.00061479973717 l mu 1 11 8.51499176787201 l mu 1 12 10.15468175142736 l mu 1 13 11.91993269884573 l mu 1 14 13.81158338492935 l mu 2 0 -0.13234932370834 l mu 2 1 -0.37503800942213 l mu 2 2 -0.07051323931067 l mu 2 3 0.34939877742546 l mu 2 4 0.92865730693131 l mu 2 5 1.65784481371068 l mu 2 6 2.53064078101789 l mu 2 7 3.54307527452195 l mu 2 8 4.69230985479352 l mu 2 9 5.97620124498795 l mu 2 10 7.39306651988031 l mu 2 11 8.94157788131627 l mu 2 12 10.62074685224848 l mu 2 13 12.42990169795960 l mu 2 14 14.36860764670211 l mu 3 0 -0.32256999885877 l mu 3 1 -0.10163224988740 l mu 3 2 0.20585222718254 l mu 3 3 0.66283465095756 l mu 3 4 1.26256784424731 l mu 3 5 2.00399512343619 l mu 3 6 2.88708338140851 l mu 3 7 3.91180918728467 l mu 3 8 5.07764419201007 l mu 3 9 6.38335338469089 l mu 3 10 7.82704775019832 l mu 3 11 9.40636351596377 l mu 3 12 11.11881466810052 l mu 3 13 12.96226067613206 l mu 3 14 14.93534203218497 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15