***************************************************** ***************************************************** 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 # # Ba_opt10.dat, Ba10a_1.pao # # # Babcc_opt10.dat, Ba10b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ba10.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ba10.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 56 max.occupied.N 6 total.electron 56.0 valence.electron 10.0 # # parameters for solving 1D-differential equations # grid.xmin -9.7 # 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-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.40 # 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 0.15 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 10.0 # 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 3000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 0.5 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1367.4437934935336 n= 2 l= 0 -216.1238896747138 n= 2 l= 1 -193.8811657408408 n= 3 l= 0 -45.6132553372635 n= 3 l= 1 -38.4733009412350 n= 3 l= 2 -28.0757720927612 n= 4 l= 0 -8.9388942633968 n= 4 l= 1 -6.6340383525579 n= 4 l= 2 -3.2810483370675 n= 5 l= 0 -1.2228727637685 n= 5 l= 1 -0.6753686848160 n= 6 l= 0 -0.1078215073943 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -5030.4525006951253 Ekin = 8630.9606981438246 EHart = 3162.2854440456217 Exc = -196.6120742009249 Eec = -19730.5365659323106 Etot = Ekin + EHart + Exc + Eec Etot = -8133.9024979437891 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.22288205847057 l mu 0 1 -0.10917255342657 l mu 0 2 0.02624821913807 l mu 0 3 0.36203159877263 l mu 0 4 0.83938117192263 l mu 0 5 1.43848369165628 l mu 0 6 2.14941880297049 l mu 0 7 2.96185894839881 l mu 0 8 3.86654706167276 l mu 0 9 4.85490922796842 l mu 0 10 5.92554512628121 l mu 0 11 7.08644250886923 l mu 0 12 8.34741640928548 l mu 0 13 9.71356456662465 l mu 0 14 11.18510685909586 l mu 1 0 -0.67537253643762 l mu 1 1 -0.13419256437147 l mu 1 2 0.11318930419785 l mu 1 3 0.47628115072381 l mu 1 4 0.97255921201679 l mu 1 5 1.58801909936353 l mu 1 6 2.31428386639400 l mu 1 7 3.14343135614342 l mu 1 8 4.07141132755652 l mu 1 9 5.09657996814463 l mu 1 10 6.21982497985779 l mu 1 11 7.44405446287869 l mu 1 12 8.77099958824610 l mu 1 13 10.20033286346838 l mu 1 14 11.73124665305788 l mu 2 0 -0.24657466717606 l mu 2 1 0.01268395120103 l mu 2 2 0.28954757332321 l mu 2 3 0.70060882590250 l mu 2 4 1.22752924477234 l mu 2 5 1.86512812023343 l mu 2 6 2.60964298922400 l mu 2 7 3.45895030742565 l mu 2 8 4.41382867588326 l mu 2 9 5.47551879725179 l mu 2 10 6.64227505411835 l mu 2 11 7.91182175343385 l mu 2 12 9.28365643794396 l mu 2 13 10.75833674961247 l mu 2 14 12.33622867066389 l mu 3 0 -0.44157918165404 l mu 3 1 0.05205880955722 l mu 3 2 0.28174605344969 l mu 3 3 0.62956830293054 l mu 3 4 1.10075336068737 l mu 3 5 1.69804451453652 l mu 3 6 2.41748670627450 l mu 3 7 3.25391146447806 l mu 3 8 4.20296061061319 l mu 3 9 5.25869262208419 l mu 3 10 6.41578096304359 l mu 3 11 7.67312167815052 l mu 3 12 9.03380998278866 l mu 3 13 10.50245482801102 l mu 3 14 12.08204818383222 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15