***************************************************** ***************************************************** 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 3 # # Te_opt.dat, Te7a_1.pao # # # Tebcc_opt.dat, Te7b_1.pao # # # Te2_opt.dat, Te7c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Te7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Te7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 52 max.occupied.N 5 total.electron 52.0 valence.electron 16.0 # # parameters for solving 1D-differential equations # grid.xmin -9.0 # 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 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 7 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # default=smallest_cutoff_vps local.origin.ratio 2.20 # 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 0.4 # 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 7.0 # 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 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1160.9815478565051 n= 2 l= 0 -178.0155365553496 n= 2 l= 1 -159.8616558349422 n= 3 l= 0 -35.4131045100808 n= 3 l= 1 -29.5046090241356 n= 3 l= 2 -20.5501858636283 n= 4 l= 0 -6.0165017464470 n= 4 l= 1 -4.1844540321655 n= 4 l= 2 -1.5127717421396 n= 5 l= 0 -0.5403922080534 n= 5 l= 1 -0.2042193555870 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -4144.6849325803587 Ekin = 7147.0270527370394 EHart = 2701.0130669334926 Exc = -175.4935744915590 Eec = -16465.7455447903849 Etot = Ekin + EHart + Exc + Eec Etot = -6793.1989996114116 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.54039529514048 l mu 0 1 0.11349634293846 l mu 0 2 0.70194467580219 l mu 0 3 1.56395288957527 l mu 0 4 2.63057768148976 l mu 0 5 3.84500290379320 l mu 0 6 5.20157672642486 l mu 0 7 6.75727116057963 l mu 0 8 8.53864765289713 l mu 0 9 10.53640558742580 l mu 0 10 12.74758887189619 l mu 0 11 15.17373920828840 l mu 0 12 17.81194554459036 l mu 0 13 20.66031035290063 l mu 0 14 23.72040270642403 l mu 1 0 -0.20422073846431 l mu 1 1 0.25346803064109 l mu 1 2 0.89275337823363 l mu 1 3 1.78467986684633 l mu 1 4 2.88202049662453 l mu 1 5 4.16300825698903 l mu 1 6 5.64027466554311 l mu 1 7 7.33171340038944 l mu 1 8 9.23586409305345 l mu 1 9 11.34789763027309 l mu 1 10 13.67052606066401 l mu 1 11 16.20581237196988 l mu 1 12 18.95189024303501 l mu 1 13 21.90820274437203 l mu 1 14 25.07601360621494 l mu 2 0 -1.51277689675235 l mu 2 1 0.14071936594037 l mu 2 2 0.56424475525535 l mu 2 3 1.28410251584783 l mu 2 4 2.26471526893573 l mu 2 5 3.49318503293879 l mu 2 6 4.96026052986911 l mu 2 7 6.65850090313324 l mu 2 8 8.58132056556556 l mu 2 9 10.72413023489366 l mu 2 10 13.08541022640861 l mu 2 11 15.66614535204297 l mu 2 12 18.46755977404629 l mu 2 13 21.48910888787028 l mu 2 14 24.72843383821365 l mu 3 0 0.34816136094912 l mu 3 1 0.73095833654868 l mu 3 2 1.22010677345277 l mu 3 3 1.97347946568121 l mu 3 4 3.03181864110943 l mu 3 5 4.36782003915829 l mu 3 6 5.95237812287380 l mu 3 7 7.75885232252164 l mu 3 8 9.77408270108533 l mu 3 9 12.00488746251070 l mu 3 10 14.46340448566066 l mu 3 11 17.14965267344623 l mu 3 12 20.05531746019666 l mu 3 13 23.17641924509871 l mu 3 14 26.51485672260927 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15