***************************************************** ***************************************************** 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 # # Ta_opt9.dat, Ta9a_1.pao # # # Tabcc_opt9.dat, Ta9b_1.pao # # # Ta2_opt9.dat, Ta9c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ta9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ta9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 73 max.occupied.N 6 total.electron 73.0 valence.electron 13.0 # # 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 0.500 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-14 # 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 1.80 # default=smallest_cutoff_vps local.origin.ratio 2.21 # 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 60 # 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 0.3 # default=1.0 pcc.ratio.origin 6.0 # 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 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 50.000 # default=20.000 (Hartree) num.of.partition 4000 # 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 -2471.1508167491502 n= 2 l= 0 -424.4895537936957 n= 2 l= 1 -372.2585464209898 n= 3 l= 0 -97.2430669263412 n= 3 l= 1 -81.6901767885250 n= 3 l= 2 -63.4584978642083 n= 4 l= 0 -19.8202780062470 n= 4 l= 1 -14.7127713093743 n= 4 l= 2 -8.1520302639020 n= 4 l= 3 -0.9042462375773 n= 5 l= 0 -2.6714310716539 n= 5 l= 1 -1.4413866888972 n= 5 l= 2 -0.1272879084471 n= 6 l= 0 -0.1953843198605 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -9580.9049413131397 Ekin = 17306.0049043190775 EHart = 6112.7167169710328 Exc = -312.8613302742750 Eec = -38705.6419606079144 Etot = Ekin + EHart + Exc + Eec Etot = -15599.7816695920792 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.67146637251316 l mu 0 1 -0.19880538148717 l mu 0 2 0.10774125517070 l mu 0 3 0.49348387415335 l mu 0 4 1.04724527842306 l mu 0 5 1.75668547480031 l mu 0 6 2.61279005655292 l mu 0 7 3.60843435277870 l mu 0 8 4.73637451112095 l mu 0 9 5.98910245816076 l mu 0 10 7.35904683029573 l mu 0 11 8.83979835601641 l mu 0 12 10.42856218646731 l mu 0 13 12.12821521157328 l mu 0 14 13.94617211805064 l mu 1 0 -1.44140788610317 l mu 1 1 -0.03788391627495 l mu 1 2 0.22189061750149 l mu 1 3 0.64821761114191 l mu 1 4 1.23326374125004 l mu 1 5 1.97055154742907 l mu 1 6 2.85301599252162 l mu 1 7 3.87539569286622 l mu 1 8 5.03279710829181 l mu 1 9 6.32058741282015 l mu 1 10 7.73468468125934 l mu 1 11 9.27190495296495 l mu 1 12 10.93040196785064 l mu 1 13 12.70996171379847 l mu 1 14 14.61180740793613 l mu 2 0 -0.12728105690334 l mu 2 1 0.13784348456668 l mu 2 2 0.45863457242799 l mu 2 3 0.93957901712056 l mu 2 4 1.56830581821325 l mu 2 5 2.33941659883435 l mu 2 6 3.24909465286198 l mu 2 7 4.29404215832613 l mu 2 8 5.47160725582262 l mu 2 9 6.77970071564604 l mu 2 10 8.21708647513326 l mu 2 11 9.78334758088811 l mu 2 12 11.47847032263338 l mu 2 13 13.30238739788430 l mu 2 14 15.25477939449399 l mu 3 0 0.21158559633547 l mu 3 1 0.51390567729892 l mu 3 2 0.96055227125547 l mu 3 3 1.54803794606070 l mu 3 4 2.26634826307788 l mu 3 5 3.10431357905744 l mu 3 6 4.06120539276280 l mu 3 7 5.14711811138871 l mu 3 8 6.37153316930912 l mu 3 9 7.73767655620212 l mu 3 10 9.24355984415583 l mu 3 11 10.88438152844641 l mu 3 12 12.65617482369682 l mu 3 13 14.55818004718029 l mu 3 14 16.59084032111112 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15