***************************************************** ***************************************************** 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 # # Cs_opt12.dat, Cs12a_1.pao # # # Csbcc_opt12.dat, Cs12b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Cs12.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Cs12.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 55 max.occupied.N 6 total.electron 55.0 valence.electron 9.0 # # 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 5 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.60 # 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 0.2 # 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 12.0 # 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 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1313.8907629665096 n= 2 l= 0 -206.0905828429457 n= 2 l= 1 -184.9490152760347 n= 3 l= 0 -42.8426438304074 n= 3 l= 1 -36.0302406642749 n= 3 l= 2 -26.0051949398800 n= 4 l= 0 -8.0792545766784 n= 4 l= 1 -5.8995759623806 n= 4 l= 2 -2.7210236462947 n= 5 l= 0 -0.9745056414838 n= 5 l= 1 -0.4900229612030 n= 6 l= 0 -0.0705498777439 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -4795.3013646388990 Ekin = 8243.1356555643197 EHart = 3047.2684297762366 Exc = -191.1523520467250 Eec = -18884.6175838966155 Etot = Ekin + EHart + Exc + Eec Etot = -7785.3658506027841 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.97451380470597 l mu 0 1 -0.07115231065784 l mu 0 2 -0.08986903173884 l mu 0 3 0.12770769787170 l mu 0 4 0.44398622432472 l mu 0 5 0.84635179736708 l mu 0 6 1.33113497035869 l mu 0 7 1.89413712285844 l mu 0 8 2.53018874187555 l mu 0 9 3.23411356329560 l mu 0 10 4.00135094158329 l mu 0 11 4.82791257483357 l mu 0 12 5.71246022259088 l mu 0 13 6.65778031506591 l mu 0 14 7.66899300556495 l mu 1 0 -0.49002592368591 l mu 1 1 -0.20965672908636 l mu 1 2 -0.02824557426334 l mu 1 3 0.20642379011055 l mu 1 4 0.53722115897543 l mu 1 5 0.95209963635391 l mu 1 6 1.44592922086910 l mu 1 7 2.01552008609051 l mu 1 8 2.65715456489684 l mu 1 9 3.36760710976728 l mu 1 10 4.14580467920694 l mu 1 11 4.99218813768821 l mu 1 12 5.90785555577986 l mu 1 13 6.89407610922664 l mu 1 14 7.95131074226312 l mu 2 0 -0.33229520331514 l mu 2 1 -0.08524473633617 l mu 2 2 0.09794530329112 l mu 2 3 0.37030517139620 l mu 2 4 0.72555392571908 l mu 2 5 1.16206504493264 l mu 2 6 1.67451312957932 l mu 2 7 2.26037225988428 l mu 2 8 2.91899047040830 l mu 2 9 3.64984825716058 l mu 2 10 4.45275379463185 l mu 2 11 5.32791976099160 l mu 2 12 6.27492406648204 l mu 2 13 7.29315053940058 l mu 2 14 8.38225093325768 l mu 3 0 -0.69420770103855 l mu 3 1 -0.04775096207963 l mu 3 2 0.10015154439060 l mu 3 3 0.32626749337520 l mu 3 4 0.63915699447648 l mu 3 5 1.03697441585252 l mu 3 6 1.51705504724721 l mu 3 7 2.07938408540024 l mu 3 8 2.72180194959038 l mu 3 9 3.44154136156968 l mu 3 10 4.23638644733048 l mu 3 11 5.10393202685578 l mu 3 12 6.04201232115878 l mu 3 13 7.04995649903516 l mu 3 14 8.12866299201962 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15