***************************************************** ***************************************************** 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 # # Re_opt11.dat, Re11a_1.pao # # # Refcc_opt11.dat, Re11b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Re11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Re11.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type PAO # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 75 max.occupied.N 6 total.electron 75.0 valence.electron 15.0 # # 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 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 0.600 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-15 # 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 2.00 # default=smallest_cutoff_vps local.origin.ratio 2.10 # 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 0.25 # 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 60.000 # default=20.000 (Hartree) num.of.partition 6000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2628.4643157198761 n= 2 l= 0 -455.6319759456532 n= 2 l= 1 -397.9241182151601 n= 3 l= 0 -105.4920654318260 n= 3 l= 1 -88.4565656663261 n= 3 l= 2 -69.0490799177785 n= 4 l= 0 -22.0136623154648 n= 4 l= 1 -16.4195203150103 n= 4 l= 2 -9.3741576468610 n= 4 l= 3 -1.5568706340918 n= 5 l= 0 -3.1257302894824 n= 5 l= 1 -1.7262865252614 n= 5 l= 2 -0.1972818243106 n= 6 l= 0 -0.2177444137581 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -10264.0649062079028 Ekin = 18630.8874593262808 EHart = 6521.0459788684684 Exc = -327.9090657182846 Eec = -41510.7827341748198 Etot = Ekin + EHart + Exc + Eec Etot = -16686.7583616983538 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -3.12576389839162 l mu 0 1 -0.22414247332539 l mu 0 2 -0.15426960215769 l mu 0 3 0.06693710559878 l mu 0 4 0.39029534359569 l mu 0 5 0.82456880579756 l mu 0 6 1.36079498785551 l mu 0 7 1.99396934090245 l mu 0 8 2.72032675782322 l mu 0 9 3.53638465342408 l mu 0 10 4.43870705874214 l mu 0 11 5.42392533599854 l mu 0 12 6.48897383394971 l mu 0 13 7.63159483510195 l mu 0 14 8.85098699039023 l mu 1 0 -1.72630936628838 l mu 1 1 -0.36064211676890 l mu 1 2 -0.07581439656710 l mu 1 3 0.16386916268625 l mu 1 4 0.51387625410135 l mu 1 5 0.96985025630606 l mu 1 6 1.52604029708363 l mu 1 7 2.17835878494918 l mu 1 8 2.92382050680488 l mu 1 9 3.75988754393240 l mu 1 10 4.68424997422264 l mu 1 11 5.69484618570079 l mu 1 12 6.78997679612583 l mu 1 13 7.96844659163764 l mu 1 14 9.22968231523807 l mu 2 0 -0.19728001177206 l mu 2 1 -0.11379974110707 l mu 2 2 0.06779477627889 l mu 2 3 0.34953709693550 l mu 2 4 0.73771893345256 l mu 2 5 1.22428970673030 l mu 2 6 1.80617065627728 l mu 2 7 2.48093289857732 l mu 2 8 3.24656736488420 l mu 2 9 4.10150646889065 l mu 2 10 5.04453234842989 l mu 2 11 6.07473907228888 l mu 2 12 7.19153802384696 l mu 2 13 8.39461672611367 l mu 2 14 9.68383726294084 l mu 3 0 -0.01154281207668 l mu 3 1 0.15794099019177 l mu 3 2 0.42353252854744 l mu 3 3 0.78756593797928 l mu 3 4 1.24186917975652 l mu 3 5 1.78266088086573 l mu 3 6 2.40843814117970 l mu 3 7 3.12099222412197 l mu 3 8 3.92314047336061 l mu 3 9 4.81598593365347 l mu 3 10 5.79911623989567 l mu 3 11 6.87204540517173 l mu 3 12 8.03462964479736 l mu 3 13 9.28654055489545 l mu 3 14 10.62698223884209 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15