***************************************************** ***************************************************** 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, Te9a_1.pao # # # Tebcc_opt.dat, Te9b_1.pao # # # Te2_opt.dat, Te9c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Te9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Te9.0p # 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 9.0 # 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 -1160.9914563427965 n= 2 l= 0 -178.0310601612496 n= 2 l= 1 -159.8778896610035 n= 3 l= 0 -35.4290412103492 n= 3 l= 1 -29.5206786078986 n= 3 l= 2 -20.5662620109603 n= 4 l= 0 -6.0322729338860 n= 4 l= 1 -4.2002182553415 n= 4 l= 2 -1.5283579051526 n= 5 l= 0 -0.5528024232138 n= 5 l= 1 -0.2169897400871 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -4145.4801434099300 Ekin = 7146.9160727071176 EHart = 2700.2059036630480 Exc = -175.4595914777297 Eec = -16464.8580127154746 Etot = Ekin + EHart + Exc + Eec Etot = -6793.1956278230391 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.55280557923845 l mu 0 1 0.02251246701289 l mu 0 2 0.33688552927814 l mu 0 3 0.82340392896913 l mu 0 4 1.46044040782868 l mu 0 5 2.22666684962181 l mu 0 6 3.10053049771207 l mu 0 7 4.06572863540885 l mu 0 8 5.12800402716754 l mu 0 9 6.31064814141759 l mu 0 10 7.62672508752708 l mu 0 11 9.07423953822000 l mu 0 12 10.64934321297587 l mu 0 13 12.35190561212824 l mu 0 14 14.18275431185687 l mu 1 0 -0.21698993154816 l mu 1 1 0.10660099281679 l mu 1 2 0.45868601940486 l mu 1 3 0.97005771980896 l mu 1 4 1.62600718822734 l mu 1 5 2.41024080104608 l mu 1 6 3.31128579473169 l mu 1 7 4.32680717839589 l mu 1 8 5.46344855264897 l mu 1 9 6.72783753171949 l mu 1 10 8.12047733127632 l mu 1 11 9.63879654967706 l mu 1 12 11.28192492121607 l mu 1 13 13.05117637791888 l mu 1 14 14.94759494670430 l mu 2 0 -1.52836312819821 l mu 2 1 0.08206893359000 l mu 2 2 0.31048171293246 l mu 2 3 0.71238119597078 l mu 2 4 1.27037362521868 l mu 2 5 1.97735559282682 l mu 2 6 2.82890354029946 l mu 2 7 3.82140704055987 l mu 2 8 4.95210368259612 l mu 2 9 6.21848759444546 l mu 2 10 7.61822996557376 l mu 2 11 9.14940715870470 l mu 2 12 10.81079727800437 l mu 2 13 12.60203299728800 l mu 2 14 14.52342625533659 l mu 3 0 0.22181111479103 l mu 3 1 0.49192723376601 l mu 3 2 0.81632302284905 l mu 3 3 1.22855191944444 l mu 3 4 1.80061075681951 l mu 3 5 2.54527410822933 l mu 3 6 3.45161715274171 l mu 3 7 4.50959945557580 l mu 3 8 5.70945235911805 l mu 3 9 7.04200505472814 l mu 3 10 8.50092580161259 l mu 3 11 10.08528353239933 l mu 3 12 11.79906247379456 l mu 3 13 13.64676245456610 l mu 3 14 15.62936040567605 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15