***************************************************** ***************************************************** 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_opt9.dat, Re9a_1.pao # # # Refcc_opt9.dat, Re9b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Re9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Re9.0p # 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 9.0 # 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 -2628.4677867086875 n= 2 l= 0 -455.6300383326862 n= 2 l= 1 -397.9216602198437 n= 3 l= 0 -105.4896699109506 n= 3 l= 1 -88.4540646917379 n= 3 l= 2 -69.0465542973697 n= 4 l= 0 -22.0111763164101 n= 4 l= 1 -16.4170090298566 n= 4 l= 2 -9.3716420812338 n= 4 l= 3 -1.5543596837397 n= 5 l= 0 -3.1232416363973 n= 5 l= 1 -1.7238101581499 n= 5 l= 2 -0.1950252625688 n= 6 l= 0 -0.2156732955425 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -10263.8925626701111 Ekin = 18630.9260651873810 EHart = 6521.2329997841362 Exc = -327.9310964156069 Eec = -41511.0013855724101 Etot = Ekin + EHart + Exc + Eec Etot = -16686.7734170164986 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -3.12327511848104 l mu 0 1 -0.22210061113276 l mu 0 2 -0.13020860840336 l mu 0 3 0.22236898425132 l mu 0 4 0.74778314796560 l mu 0 5 1.43359622606396 l mu 0 6 2.26793257431269 l mu 0 7 3.24224856200216 l mu 0 8 4.34847159530352 l mu 0 9 5.57875643024449 l mu 0 10 6.92623317780949 l mu 0 11 8.38677097464933 l mu 0 12 9.96088401295223 l mu 0 13 11.65360615312423 l mu 0 14 13.47144106966311 l mu 1 0 -1.72383334504349 l mu 1 1 -0.35865583808346 l mu 1 2 -0.02338398328508 l mu 1 3 0.36915936323700 l mu 1 4 0.92876443087290 l mu 1 5 1.64486190521518 l mu 1 6 2.50807573160928 l mu 1 7 3.51184402692295 l mu 1 8 4.65058204820629 l mu 1 9 5.91943135036600 l mu 1 10 7.31462757156471 l mu 1 11 8.83397375593986 l mu 1 12 10.47709510190947 l mu 1 13 12.24510250147771 l mu 1 14 14.13966514236266 l mu 2 0 -0.19502315341511 l mu 2 1 -0.09746018934789 l mu 2 2 0.18638760715214 l mu 2 3 0.63917641342798 l mu 2 4 1.24650788289821 l mu 2 5 2.00050669220314 l mu 2 6 2.89577990272790 l mu 2 7 3.92814044447267 l mu 2 8 5.09455423454847 l mu 2 9 6.39291828469647 l mu 2 10 7.82203335597880 l mu 2 11 9.38140532221031 l mu 2 12 11.07084030463704 l mu 2 13 12.89005913428307 l mu 2 14 14.83852805089691 l mu 3 0 0.02266349201897 l mu 3 1 0.28529691800955 l mu 3 2 0.70188082777741 l mu 3 3 1.25900826111499 l mu 3 4 1.94668179806579 l mu 3 5 2.76291595400969 l mu 3 6 3.71341189072456 l mu 3 7 4.80243103517982 l mu 3 8 6.02951500218069 l mu 3 9 7.39365705427610 l mu 3 10 8.89444396003428 l mu 3 11 10.53047539077748 l mu 3 12 12.29963009699200 l mu 3 13 14.20026519347870 l mu 3 14 16.23097191170893 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15