***************************************************** ***************************************************** 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_opt7.dat, Mo7a_1.pao # # # Mobcc_opt7.dat, Mo7b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Mo7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Mo7.0p # 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 7.0 # 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 -727.7599161120177 n= 2 l= 0 -102.7611408071498 n= 2 l= 1 -91.8903442483442 n= 3 l= 0 -17.4658874963736 n= 3 l= 1 -13.8988756996163 n= 3 l= 2 -8.0865186657409 n= 4 l= 0 -2.3320476171373 n= 4 l= 1 -1.3835938657461 n= 4 l= 2 -0.1107352314587 n= 5 l= 0 -0.1198505142513 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2425.2135802765497 Ekin = 4184.4723535083322 EHart = 1659.6150171614884 Exc = -123.3302819413390 Eec = -9768.7705578650621 Etot = Ekin + EHart + Exc + Eec Etot = -4048.0134691365806 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.33209045318146 l mu 0 1 -0.12202655928914 l mu 0 2 -0.25294365110299 l mu 0 3 0.41357376409721 l mu 0 4 1.37033066519754 l mu 0 5 2.58462490123520 l mu 0 6 4.03407250298261 l mu 0 7 5.69888398014537 l mu 0 8 7.55984662015950 l mu 0 9 9.60177811630209 l mu 0 10 11.82068471981361 l mu 0 11 14.22719338793276 l mu 0 12 16.83855921020518 l mu 0 13 19.66638740280650 l mu 0 14 22.71299659638517 l mu 1 0 -1.38361568534160 l mu 1 1 -0.67703941157194 l mu 1 2 -0.11732675178279 l mu 1 3 0.58318164449929 l mu 1 4 1.56580667372565 l mu 1 5 2.79920602527029 l mu 1 6 4.26639502697673 l mu 1 7 5.95468792635411 l mu 1 8 7.85535593147076 l mu 1 9 9.96427430116277 l mu 1 10 12.28171090653825 l mu 1 11 14.81024408720595 l mu 1 12 17.55204811197107 l mu 1 13 20.50743043578305 l mu 1 14 23.67519175207136 l mu 2 0 -0.11073365508816 l mu 2 1 -0.34439468068304 l mu 2 2 0.15656325673537 l mu 2 3 0.91758701855299 l mu 2 4 1.94036664885778 l mu 2 5 3.20624483549270 l mu 2 6 4.70659270376527 l mu 2 7 6.43525555228263 l mu 2 8 8.38775651379614 l mu 2 9 10.56088926788872 l mu 2 10 12.95265682076880 l mu 2 11 15.56193594289016 l mu 2 12 18.38788022935834 l mu 2 13 21.42948954312135 l mu 2 14 24.68565639825945 l mu 3 0 -0.29981933481446 l mu 3 1 0.01827394185945 l mu 3 2 0.55959418527611 l mu 3 3 1.35434816937623 l mu 3 4 2.39300354586756 l mu 3 5 3.67590753491183 l mu 3 6 5.20265179005903 l mu 3 7 6.96979258861271 l mu 3 8 8.97134850559289 l mu 3 9 11.20008635234357 l mu 3 10 13.64967572226505 l mu 3 11 16.31678794057483 l mu 3 12 19.20161307398305 l mu 3 13 22.30608664612992 l mu 3 14 25.63120580877241 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15