***************************************************** ***************************************************** 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 # # Hf_opt7.dat, Hf7a_1.pao # # # Hffcc_opt7.dat, Hf7b_1.pao # # # Hf2_opt7.dat, Hf7c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Hf7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Hf7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 72 max.occupied.N 6 total.electron 72.0 valence.electron 12.0 # # 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 1.90 # default=smallest_cutoff_vps local.origin.ratio 2.00 # 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 0.4 # 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 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 -2394.7962570156196 n= 2 l= 0 -409.4524703719353 n= 2 l= 1 -359.7649308518826 n= 3 l= 0 -93.2659055829071 n= 3 l= 1 -78.4049118654507 n= 3 l= 2 -60.7374258680612 n= 4 l= 0 -18.7542672848847 n= 4 l= 1 -13.8736302854973 n= 4 l= 2 -7.5451857213921 n= 4 l= 3 -0.5781279947435 n= 5 l= 0 -2.4153620889073 n= 5 l= 1 -1.2651899121886 n= 5 l= 2 -0.0629766584382 n= 6 l= 0 -0.1537818817663 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -9248.5739270799731 Ekin = 16670.9230278697032 EHart = 5916.7907021558076 Exc = -305.5068902842044 Eec = -37355.9373977475043 Etot = Ekin + EHart + Exc + Eec Etot = -15073.7305580061984 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.41538474558144 l mu 0 1 -0.15831009752391 l mu 0 2 0.31212089082218 l mu 0 3 1.02774174753043 l mu 0 4 2.01795440462564 l mu 0 5 3.24723529194210 l mu 0 6 4.68894906595372 l mu 0 7 6.31831105869736 l mu 0 8 8.12193941420626 l mu 0 9 10.10836089904913 l mu 0 10 12.30080435861453 l mu 0 11 14.71434625696803 l mu 0 12 17.34821526055962 l mu 0 13 20.19570998958644 l mu 0 14 23.25350413436465 l mu 1 0 -1.26520683742836 l mu 1 1 0.01513227612313 l mu 1 2 0.50497741540921 l mu 1 3 1.28055979394987 l mu 1 4 2.32214503804280 l mu 1 5 3.60601183847140 l mu 1 6 5.11619078271947 l mu 1 7 6.83794337504250 l mu 1 8 8.76161448299870 l mu 1 9 10.88471367588143 l mu 1 10 13.21153890716450 l mu 1 11 15.74853522364897 l mu 1 12 18.49886735298151 l mu 1 13 21.46151604559018 l mu 1 14 24.63424398746166 l mu 2 0 -0.06296964624255 l mu 2 1 0.29200726942191 l mu 2 2 0.87814223849860 l mu 2 3 1.72957179833765 l mu 2 4 2.82299296801316 l mu 2 5 4.14716654550987 l mu 2 6 5.69465022613573 l mu 2 7 7.46007590672695 l mu 2 8 9.44206380783162 l mu 2 9 11.64130301796178 l mu 2 10 14.05745722134454 l mu 2 11 16.68873272644959 l mu 2 12 19.53324500686711 l mu 2 13 22.59013291690633 l mu 2 14 25.85955787140055 l mu 3 0 0.34702743772226 l mu 3 1 0.88096698958314 l mu 3 2 1.66416966735056 l mu 3 3 2.65519753823246 l mu 3 4 3.82527900461508 l mu 3 5 5.21335409214172 l mu 3 6 6.85205772112111 l mu 3 7 8.73177175894917 l mu 3 8 10.83960162428405 l mu 3 9 13.16934948933918 l mu 3 10 15.71777504853276 l mu 3 11 18.48109820458197 l mu 3 12 21.45363946714382 l mu 3 13 24.63386677439026 l mu 3 14 28.02342485377451 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15