***************************************************** ***************************************************** 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 # # As_opt7.dat, As7a_1.pao # # # Asbcc_opt7.dat, As7b_1.pao # *************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name As7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile As7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 33 max.occupied.N 4 total.electron 33.0 valence.electron 15.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # 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 0.500 # 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 5 Blochl.projector.num 5 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.40 # default=smallest_cutoff_vps local.origin.ratio 3.40 # 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 70 # 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 0.5 # 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 7.0 # 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 3000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -430.3509022886839 n= 2 l= 0 -54.5821532853279 n= 2 l= 1 -47.8718015967470 n= 3 l= 0 -6.9713056344298 n= 3 l= 1 -4.8937571784315 n= 3 l= 2 -1.4764956570852 n= 4 l= 0 -0.5188506926843 n= 4 l= 1 -0.1770209350336 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1316.7357958292755 Ekin = 2306.7314683790787 EHart = 968.6288073453201 Exc = -83.9130178387191 Eec = -5451.9388219204075 Etot = Ekin + EHart + Exc + Eec Etot = -2260.4915640347276 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.51885269997211 l mu 0 1 -0.18448889795804 l mu 0 2 0.35479029396384 l mu 0 3 1.16406664727524 l mu 0 4 2.19428808415774 l mu 0 5 3.39225826688202 l mu 0 6 4.73328353746239 l mu 0 7 6.26568812219609 l mu 0 8 8.04266544568324 l mu 0 9 10.05972580151163 l mu 0 10 12.29061211931770 l mu 0 11 14.72139784007528 l mu 0 12 17.35641869169247 l mu 0 13 20.20582548722364 l mu 0 14 23.27243016901992 l mu 1 0 -0.17701928715405 l mu 1 1 -0.05367774158757 l mu 1 2 0.51362989124355 l mu 1 3 1.33333394743779 l mu 1 4 2.35096214592067 l mu 1 5 3.54522248963800 l mu 1 6 4.94743130724112 l mu 1 7 6.59778544256951 l mu 1 8 8.49717577597636 l mu 1 9 10.62240946883166 l mu 1 10 12.95163125919301 l mu 1 11 15.47848878998913 l mu 1 12 18.21237283267582 l mu 1 13 21.16425817372797 l mu 1 14 24.33496184464127 l mu 2 0 -1.47649618259547 l mu 2 1 -0.13749231788364 l mu 2 2 0.27807711772541 l mu 2 3 0.97863781472700 l mu 2 4 1.95398891002840 l mu 2 5 3.18710417393042 l mu 2 6 4.65699928747045 l mu 2 7 6.34011745681666 l mu 2 8 8.21977993073045 l mu 2 9 10.30068490476643 l mu 2 10 12.60599877212668 l mu 2 11 15.15275635520844 l mu 2 12 17.93848295698015 l mu 2 13 20.94980056270433 l mu 2 14 24.17577795474863 l mu 3 0 0.13764494874587 l mu 3 1 0.61130996310362 l mu 3 2 1.35014786634600 l mu 3 3 2.34901747276136 l mu 3 4 3.59358862075054 l mu 3 5 5.05327947662138 l mu 3 6 6.68839273027542 l mu 3 7 8.47955600034093 l mu 3 8 10.45891090303776 l mu 3 9 12.67199856461503 l mu 3 10 15.12732415906280 l mu 3 11 17.81157748040669 l mu 3 12 20.71673866751396 l mu 3 13 23.84344925340926 l mu 3 14 27.19167336321681 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15