***************************************************** ***************************************************** 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, Te11a_1.pao # # # Tebcc_opt.dat, Te11b_1.pao # # # Te2_opt.dat, Te11c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Te11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Te11.0p # 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 11.0 # 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 -1160.9883516994378 n= 2 l= 0 -178.0325919806223 n= 2 l= 1 -159.8799617947684 n= 3 l= 0 -35.4309903737285 n= 3 l= 1 -29.5227312414611 n= 3 l= 2 -20.5683193548560 n= 4 l= 0 -6.0342779321596 n= 4 l= 1 -4.2022418665499 n= 4 l= 2 -1.5303662014321 n= 5 l= 0 -0.5544704798488 n= 5 l= 1 -0.2185999219838 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -4145.5722295990872 Ekin = 7146.8827309918843 EHart = 2700.1013951547957 Exc = -175.4458169974217 Eec = -16464.7232667686694 Etot = Ekin + EHart + Exc + Eec Etot = -6793.1849576194109 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.55447311456252 l mu 0 1 -0.00409826776144 l mu 0 2 0.18867052737151 l mu 0 3 0.49217987722967 l mu 0 4 0.90211164521880 l mu 0 5 1.40787272022420 l mu 0 6 2.00082470041202 l mu 0 7 2.67179627170916 l mu 0 8 3.41155614150277 l mu 0 9 4.21556798288142 l mu 0 10 5.08905335202101 l mu 0 11 6.04308694211585 l mu 0 12 7.08466327651055 l mu 0 13 8.21408048637473 l mu 0 14 9.42915645826997 l mu 1 0 -0.21859975640987 l mu 1 1 0.05503902167217 l mu 1 2 0.27154942908881 l mu 1 3 0.59634990758956 l mu 1 4 1.02152145667038 l mu 1 5 1.54012564845809 l mu 1 6 2.14521935090087 l mu 1 7 2.83114887794904 l mu 1 8 3.59478104721328 l mu 1 9 4.43677812507430 l mu 1 10 5.36051780399868 l mu 1 11 6.36896893779812 l mu 1 12 7.46276542999254 l mu 1 13 8.64086917202945 l mu 1 14 9.90225598648900 l mu 2 0 -1.53037142088412 l mu 2 1 0.05817717845852 l mu 2 2 0.20173530496277 l mu 2 3 0.45270777452783 l mu 2 4 0.81002756619684 l mu 2 5 1.26554546505324 l mu 2 6 1.81717777877751 l mu 2 7 2.46304295873409 l mu 2 8 3.20147073855713 l mu 2 9 4.03116549085826 l mu 2 10 4.95101126287469 l mu 2 11 5.95994491686327 l mu 2 12 7.05695417974191 l mu 2 13 8.24114005209805 l mu 2 14 9.51180361024059 l mu 3 0 0.15570554387413 l mu 3 1 0.35080203165434 l mu 3 2 0.59317887706085 l mu 3 3 0.88013382525266 l mu 3 4 1.23636080352083 l mu 3 5 1.69820109066879 l mu 3 6 2.27050676244326 l mu 3 7 2.94772579336316 l mu 3 8 3.72515644743030 l mu 3 9 4.59860674181360 l mu 3 10 5.56394449715302 l mu 3 11 6.61723310757534 l mu 3 12 7.75534752261125 l mu 3 13 8.97682487947421 l mu 3 14 10.28228454685360 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15