***************************************************** ***************************************************** 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_opt9.dat, W9a_1.pao # # # Wbcc_opt9.dat, W9b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name W9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile W9.0p # 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 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 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 -2549.0245654262953 n= 2 l= 0 -439.8687798520601 n= 2 l= 1 -384.9659369948765 n= 3 l= 0 -101.3062602086952 n= 3 l= 1 -85.0289706078215 n= 3 l= 2 -66.2173960091723 n= 4 l= 0 -20.8950089269518 n= 4 l= 1 -15.5497717129547 n= 4 l= 2 -8.7500081433797 n= 4 l= 3 -1.2186713650020 n= 5 l= 0 -2.8957494379613 n= 5 l= 1 -1.5828482800725 n= 5 l= 2 -0.1614945527643 n= 6 l= 0 -0.2064830724522 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -9918.5402782697874 Ekin = 17959.2496429405910 EHart = 6314.9547797290052 Exc = -320.3533172782769 Eec = -40091.2620042464550 Etot = Ekin + EHart + Exc + Eec Etot = -16137.4108988551361 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.20648377823608 l mu 0 1 -0.33560284846946 l mu 0 2 0.02037885775695 l mu 0 3 0.51725377548351 l mu 0 4 1.13170224636999 l mu 0 5 1.83579690982512 l mu 0 6 2.64343113255484 l mu 0 7 3.58043976556582 l mu 0 8 4.64949043592233 l mu 0 9 5.84717586841052 l mu 0 10 7.17354815512677 l mu 0 11 8.62765647247498 l mu 0 12 10.20811020741021 l mu 0 13 11.91515518891946 l mu 0 14 13.74921734503542 l mu 1 0 -1.58287020833567 l mu 1 1 -0.72524590627901 l mu 1 2 -0.24878829824592 l mu 1 3 0.12856223239756 l mu 1 4 0.67673142665532 l mu 1 5 1.38585780267672 l mu 1 6 2.24492692052450 l mu 1 7 3.24644412992179 l mu 1 8 4.38418819146995 l mu 1 9 5.65294970145887 l mu 1 10 7.04873275035120 l mu 1 11 8.56911728671987 l mu 1 12 10.21348014613084 l mu 1 13 11.98268829433832 l mu 1 14 13.87823420281824 l mu 2 0 -0.16149485856149 l mu 2 1 -0.36589872138404 l mu 2 2 -0.05552050143575 l mu 2 3 0.37872747655074 l mu 2 4 0.97220866960281 l mu 2 5 1.71567452325506 l mu 2 6 2.60167498721214 l mu 2 7 3.62574803976725 l mu 2 8 4.78514782414554 l mu 2 9 6.07817761713596 l mu 2 10 7.50375525142117 l mu 2 11 9.06096754053754 l mu 2 12 10.74885026227658 l mu 2 13 12.56645554515935 l mu 2 14 14.51303660616416 l mu 3 0 -0.20877215759936 l mu 3 1 0.05249998471038 l mu 3 2 0.46864082858817 l mu 3 3 1.02564964980933 l mu 3 4 1.71194644062478 l mu 3 5 2.52863595599408 l mu 3 6 3.48526087631561 l mu 3 7 4.58269569256175 l mu 3 8 5.81562791367375 l mu 3 9 7.18246725039556 l mu 3 10 8.68440080249091 l mu 3 11 10.31994062670279 l mu 3 12 12.08602302860792 l mu 3 13 13.98141588338996 l mu 3 14 16.00567945783605 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15