***************************************************** ***************************************************** 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 # # W_opt7.dat, W7a_1.pao # # # Wbcc_opt7.dat, W7b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name W7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile W7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 74 max.occupied.N 6 total.electron 74.0 valence.electron 12.0 # # 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 1000 # 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 0.500 # 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 4 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.70 # default=smallest_cutoff_vps local.origin.ratio 1.90 # 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 20 # 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 0.6 # default=1.0 pcc.ratio.origin 10.0 # 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 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 50.000 # default=20.000 (Hartree) num.of.partition 4000 # 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 -2549.0110068455660 n= 2 l= 0 -439.8472092093509 n= 2 l= 1 -384.9435654108177 n= 3 l= 0 -101.2841281229720 n= 3 l= 1 -85.0066768951607 n= 3 l= 2 -66.1950552712794 n= 4 l= 0 -20.8727625630661 n= 4 l= 1 -15.5274861766874 n= 4 l= 2 -8.7277221747745 n= 4 l= 3 -1.1964529377993 n= 5 l= 0 -2.8738207852598 n= 5 l= 1 -1.5613070036545 n= 5 l= 2 -0.1424407503277 n= 6 l= 0 -0.1878309784364 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -9916.9356085182644 Ekin = 17959.4137433546202 EHart = 6316.5740065768732 Exc = -320.4008234048578 Eec = -40093.0006103073320 Etot = Ekin + EHart + Exc + Eec Etot = -16137.4136837806964 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.18783528429887 l mu 0 1 -0.25516745643660 l mu 0 2 0.38019840426893 l mu 0 3 1.20846762783389 l mu 0 4 2.16192889122421 l mu 0 5 3.30076312361430 l mu 0 6 4.66356645408253 l mu 0 7 6.24293773785819 l mu 0 8 8.03798534434745 l mu 0 9 10.04511841682103 l mu 0 10 12.26369745838931 l mu 0 11 14.69460714697352 l mu 0 12 17.33692893520466 l mu 0 13 20.19095632518865 l mu 0 14 23.25682966158728 l mu 1 0 -1.56132978108185 l mu 1 1 -0.71041165825733 l mu 1 2 -0.12717225099333 l mu 1 3 0.57942607076788 l mu 1 4 1.57374058018402 l mu 1 5 2.82219064204968 l mu 1 6 4.30581113314739 l mu 1 7 6.00915909544240 l mu 1 8 7.92160303126661 l mu 1 9 10.03890773720160 l mu 1 10 12.36295979611545 l mu 1 11 14.89815126713381 l mu 1 12 17.64702077586371 l mu 1 13 20.60882413803154 l mu 1 14 23.78135236541024 l mu 2 0 -0.14244180107488 l mu 2 1 -0.33369562589705 l mu 2 2 0.18681492499885 l mu 2 3 0.97513976634465 l mu 2 4 2.02271467158641 l mu 2 5 3.30999159349796 l mu 2 6 4.82798146824699 l mu 2 7 6.57190099480979 l mu 2 8 8.53901462485686 l mu 2 9 10.72679935135748 l mu 2 10 13.13263900243787 l mu 2 11 15.75459465672640 l mu 2 12 18.59167241804115 l mu 2 13 21.64325582410016 l mu 2 14 24.90868792028755 l mu 3 0 -0.15995500821016 l mu 3 1 0.30726052905717 l mu 3 2 1.03075369292369 l mu 3 3 1.96924024863115 l mu 3 4 3.13358966962158 l mu 3 5 4.54228620930734 l mu 3 6 6.18290306325738 l mu 3 7 8.05179806573372 l mu 3 8 10.14953416199977 l mu 3 9 12.46810375722146 l mu 3 10 15.00386028829464 l mu 3 11 17.75451565176049 l mu 3 12 20.71617812478889 l mu 3 13 23.88857508100053 l mu 3 14 27.27187065177614 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15