***************************************************** ***************************************************** 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 # # Fe_opt.dat, Fe5a.pao # # # Febcc_opt.dat, a part of Fe5b.pao # *************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Fe5.0Hp Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Fe5.0Hp # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 26 max.occupied.N 4 total.electron 26.0 valence.electron 16.0 # # 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 10000 # 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 0.400 # 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 1.30 # default=smalleset_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 90 # 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 0.05 # default=1.0 pcc.ratio.origin 8.00 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 5.0 # 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 -4.000 # default=-3.000 (Hartree) search.UpperE 65.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.66 # 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 -256.8454528182297 n= 2 l= 0 -29.9046570781262 n= 2 l= 1 -25.4588626679507 n= 3 l= 0 -3.2635683885357 n= 3 l= 1 -2.0201494589905 n= 3 l= 2 -0.1082734770698 n= 4 l= 0 -0.0602657266856 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -745.6956055224127 Ekin = 1288.8257876673672 EHart = 542.9326697764475 Exc = -55.7896281273245 Eec = -3048.1726580534223 Etot = Ekin + EHart + Exc + Eec Etot = -1272.2038287369321 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -3.26367180843352 l mu 0 1 -0.06250332762772 l mu 0 2 0.40074729795485 l mu 0 3 1.82063649144861 l mu 0 4 3.77678877063283 l mu 0 5 6.21278127744396 l mu 0 6 9.08747018314474 l mu 0 7 12.36466255566252 l mu 0 8 16.01345479677942 l mu 0 9 20.02296954537071 l mu 0 10 24.41176279769630 l mu 0 11 29.21396164606122 l mu 0 12 34.45334320169424 l mu 0 13 40.13348614304346 l mu 0 14 46.24604529430277 l mu 1 0 -2.02021502509840 l mu 1 1 -0.29106240529836 l mu 1 2 0.62482366981728 l mu 1 3 2.06975801912211 l mu 1 4 4.03702531834883 l mu 1 5 6.48240563945764 l mu 1 6 9.38173942554886 l mu 1 7 12.72012858391746 l mu 1 8 16.48740805768055 l mu 1 9 20.67884674653617 l mu 1 10 25.29423679529724 l mu 1 11 30.33548866082520 l mu 1 12 35.80420744706462 l mu 1 13 41.70035785537582 l mu 1 14 48.02236758724145 l mu 2 0 -0.10824950766703 l mu 2 1 0.07931408740839 l mu 2 2 1.01866415825172 l mu 2 3 2.47052826039838 l mu 2 4 4.42054185681351 l mu 2 5 6.85071555017397 l mu 2 6 9.75495417410991 l mu 2 7 13.12885579797639 l mu 2 8 16.96497339295468 l mu 2 9 21.25349305145519 l mu 2 10 25.98385122907027 l mu 2 11 31.14696685864975 l mu 2 12 36.73764520078827 l mu 2 13 42.75562394328954 l mu 2 14 49.20415974652772 l mu 3 0 0.44786107698620 l mu 3 1 1.40735966041190 l mu 3 2 2.76559290672821 l mu 3 3 4.59409210925483 l mu 3 4 6.92226601356211 l mu 3 5 9.74175224320483 l mu 3 6 13.02431499302228 l mu 3 7 16.74665586820760 l mu 3 8 20.90444932836616 l mu 3 9 25.49939183941017 l mu 3 10 30.52685490110120 l mu 3 11 35.98224249255946 l mu 3 12 41.86534939738443 l mu 3 13 48.17529761522182 l mu 3 14 54.91013794600061 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15