***************************************************** ***************************************************** 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_opt14.dat, Cs14a_1.pao # # # Csbcc_opt14.dat, Cs14b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Cs14.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Cs14.0p # 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 14.0 # 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 -1313.8930221998221 n= 2 l= 0 -206.0949189815574 n= 2 l= 1 -184.9535897088190 n= 3 l= 0 -42.8471687040661 n= 3 l= 1 -36.0348121590892 n= 3 l= 2 -26.0097696805609 n= 4 l= 0 -8.0837977269625 n= 4 l= 1 -5.9041258315630 n= 4 l= 2 -2.7255649246408 n= 5 l= 0 -0.9789617478244 n= 5 l= 1 -0.4943703959310 n= 6 l= 0 -0.0747144698109 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -4795.5451878147060 Ekin = 8243.1122653971725 EHart = 3047.0197763172982 Exc = -191.1450086326217 Eec = -18884.3505973198953 Etot = Ekin + EHart + Exc + Eec Etot = -7785.3635642380459 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.97896945638114 l mu 0 1 -0.07528420055403 l mu 0 2 -0.10832725273603 l mu 0 3 0.04148132691129 l mu 0 4 0.26062932209785 l mu 0 5 0.54515685949616 l mu 0 6 0.89090009960724 l mu 0 7 1.29582168541578 l mu 0 8 1.75760535482130 l mu 0 9 2.27352991650287 l mu 0 10 2.84082862882862 l mu 0 11 3.45702617887896 l mu 0 12 4.11971619780281 l mu 0 13 4.82682689000225 l mu 0 14 5.57774970244471 l mu 1 0 -0.49437352631651 l mu 1 1 -0.21262284678583 l mu 1 2 -0.06098345084050 l mu 1 3 0.10012583198518 l mu 1 4 0.33085060407207 l mu 1 5 0.62605469788710 l mu 1 6 0.98062330179311 l mu 1 7 1.39225094392804 l mu 1 8 1.85924229597640 l mu 1 9 2.37960097454078 l mu 1 10 2.95132925806482 l mu 1 11 3.57327806450359 l mu 1 12 4.24524792232447 l mu 1 13 4.96747370957533 l mu 1 14 5.74054694125636 l mu 2 0 -0.33617018118965 l mu 2 1 -0.09717494653556 l mu 2 2 0.03153672689707 l mu 2 3 0.22328520768443 l mu 2 4 0.47563636738685 l mu 2 5 0.78824968560080 l mu 2 6 1.15876205680828 l mu 2 7 1.58432630726120 l mu 2 8 2.06354935390781 l mu 2 9 2.59601079061327 l mu 2 10 3.18138101569872 l mu 2 11 3.81932915471962 l mu 2 12 4.50993918910456 l mu 2 13 5.25329335325209 l mu 2 14 6.04912101336224 l mu 3 0 -0.69984633015837 l mu 3 1 -0.05963278178805 l mu 3 2 0.04610302646221 l mu 3 3 0.20842326973721 l mu 3 4 0.42909250509623 l mu 3 5 0.71262516519522 l mu 3 6 1.05569523833482 l mu 3 7 1.45769980113990 l mu 3 8 1.91871022081739 l mu 3 9 2.43767989978720 l mu 3 10 3.01311514862530 l mu 3 11 3.64381839893845 l mu 3 12 4.32868142900700 l mu 3 13 5.06634702205722 l mu 3 14 5.85568544056633 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15