***************************************************** ***************************************************** 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 # # Tl_opt12.dat, Tl12a_1.pao # # # Tlfcc_opt12.dat, Tl12b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Tl12.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Tl12.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 81 max.occupied.N 6 total.electron 81.0 valence.electron 19.0 # # 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 0.800 # 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 6 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.20 # default=smallest_cutoff_vps local.origin.ratio 2.22 # 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 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 12.0 # 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 60.000 # default=20.000 (Hartree) num.of.partition 4000 # default=300 matching.point.ratio 0.60 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -3139.7832941881043 n= 2 l= 0 -558.8647137304911 n= 2 l= 1 -481.1345136235765 n= 3 l= 0 -133.4037157541290 n= 3 l= 1 -111.0077991423592 n= 3 l= 2 -87.6628562810075 n= 4 l= 0 -29.7736967481561 n= 4 l= 1 -22.4231068807263 n= 4 l= 2 -13.7659996207975 n= 4 l= 3 -4.1906925604898 n= 5 l= 0 -4.7998161229924 n= 5 l= 1 -2.7930896303807 n= 5 l= 2 -0.5678535083808 n= 6 l= 0 -0.3484402914928 n= 6 l= 1 -0.0857479679458 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -12516.8209472496492 Ekin = 23077.6422252784687 EHart = 7833.2133563651314 Exc = -375.0148621039497 Eec = -50773.4616696159355 Etot = Ekin + EHart + Exc + Eec Etot = -20237.6209500762852 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.34844168806512 l mu 0 1 0.00157799253170 l mu 0 2 0.17027523290058 l mu 0 3 0.43427828394483 l mu 0 4 0.78532559608730 l mu 0 5 1.21683100457264 l mu 0 6 1.72242819699475 l mu 0 7 2.29458205859914 l mu 0 8 2.92488624673818 l mu 0 9 3.60728870594621 l mu 0 10 4.34351186280462 l mu 0 11 5.14293170492204 l mu 0 12 6.01396632685627 l mu 0 13 6.95884605148640 l mu 0 14 7.97631647501990 l mu 1 0 -2.79312438675463 l mu 1 1 -0.08800690044942 l mu 1 2 0.06190260713963 l mu 1 3 0.25828359478697 l mu 1 4 0.54392564184329 l mu 1 5 0.91484556631699 l mu 1 6 1.36813145939216 l mu 1 7 1.90169517666779 l mu 1 8 2.51375270511337 l mu 1 9 3.20272941449203 l mu 1 10 3.96719346529836 l mu 1 11 4.80582073077967 l mu 1 12 5.71739264676826 l mu 1 13 6.70082573632821 l mu 1 14 7.75522632827633 l mu 2 0 -0.56785862365709 l mu 2 1 0.05530591839860 l mu 2 2 0.19960530489022 l mu 2 3 0.43134711330547 l mu 2 4 0.74796462388480 l mu 2 5 1.14624119169527 l mu 2 6 1.62381339517378 l mu 2 7 2.17902549078515 l mu 2 8 2.81062341546110 l mu 2 9 3.51756893902552 l mu 2 10 4.29898013117401 l mu 2 11 5.15412440803841 l mu 2 12 6.08242787333122 l mu 2 13 7.08347922900892 l mu 2 14 8.15701527601636 l mu 3 0 0.12429691898138 l mu 3 1 0.29829848304115 l mu 3 2 0.52760343771232 l mu 3 3 0.81136998257522 l mu 3 4 1.15575752239410 l mu 3 5 1.57107849534814 l mu 3 6 2.06427647103682 l mu 3 7 2.63766243594593 l mu 3 8 3.29119430370546 l mu 3 9 4.02397611581975 l mu 3 10 4.83471000662294 l mu 3 11 5.72183931110693 l mu 3 12 6.68371632737956 l mu 3 13 7.71885280050739 l mu 3 14 8.82619036960094 l mu 4 0 0.19731801200209 l mu 4 1 0.42200747510131 l mu 4 2 0.71188907414437 l mu 4 3 1.06816687521169 l mu 4 4 1.49236922152617 l mu 4 5 1.98739823561771 l mu 4 6 2.55632082830775 l mu 4 7 3.20107106968449 l mu 4 8 3.92164313294885 l mu 4 9 4.71622148921814 l mu 4 10 5.58207992759433 l mu 4 11 6.51691841100957 l mu 4 12 7.52008789275444 l mu 4 13 8.59281496816137 l mu 4 14 9.73706188907560 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15