***************************************************** ***************************************************** 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 # # Se_opt.dat, Se7a_1.pao # # # Sebcc_opt.dat, Se7b_1.pao # # # Se2_opt.dat, Se7c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Se7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Se7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 34 max.occupied.N 4 total.electron 34.0 valence.electron 6.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.6 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 50 # 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 3 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # default=largest_cutoff_vps local.origin.ratio 2.80 # 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 20 # 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 0.12 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 7.0 # 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 2000 # default=300 matching.point.ratio 0.70 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -459.2108598156723 n= 2 l= 0 -59.0115765898599 n= 2 l= 1 -51.9162603956757 n= 3 l= 0 -7.8298555808341 n= 3 l= 1 -5.6089304713330 n= 3 l= 2 -1.9410782875452 n= 4 l= 0 -0.6260729135278 n= 4 l= 1 -0.2305030509548 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1418.8406700811111 Ekin = 2482.6949110731798 EHart = 1036.9523900653560 Exc = -88.0148924632257 Eec = -5861.2901212518555 Etot = Ekin + EHart + Exc + Eec Etot = -2429.6577125765452 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.62607729355970 l mu 0 1 0.09006345867623 l mu 0 2 0.63611500856865 l mu 0 3 1.46169464579090 l mu 0 4 2.52307118706562 l mu 0 5 3.78489102421128 l mu 0 6 5.21116603280909 l mu 0 7 6.78962995848290 l mu 0 8 8.55204681500592 l mu 0 9 10.53556828117184 l mu 0 10 12.74556070475183 l mu 0 11 15.17115514644315 l mu 0 12 17.80626577943858 l mu 0 13 20.65243701074803 l mu 0 14 23.71219996482072 l mu 1 0 -0.23050414969545 l mu 1 1 0.21958539930351 l mu 1 2 0.81372205438036 l mu 1 3 1.66515653779966 l mu 1 4 2.74692951290070 l mu 1 5 4.03831783294792 l mu 1 6 5.52852410338080 l mu 1 7 7.21965848400750 l mu 1 8 9.11980856716740 l mu 1 9 11.23287556987662 l mu 1 10 13.55754902079433 l mu 1 11 16.09225371808807 l mu 1 12 18.83747147241906 l mu 1 13 21.79417617005055 l mu 1 14 24.96233888251287 l mu 2 0 0.15928820094068 l mu 2 1 0.53523791891936 l mu 2 2 1.18460041723256 l mu 2 3 2.06746702100608 l mu 2 4 3.16121840655992 l mu 2 5 4.46552696998830 l mu 2 6 5.99849290136076 l mu 2 7 7.76657842566009 l mu 2 8 9.75828721739752 l mu 2 9 11.96120161431938 l mu 2 10 14.37408038969292 l mu 2 11 17.00187083674377 l mu 2 12 19.84530068728711 l mu 2 13 22.90098536869488 l mu 2 14 26.16764345474295 l mu 3 0 0.38884715144684 l mu 3 1 0.89396121703990 l mu 3 2 1.59016413075646 l mu 3 3 2.49056837927799 l mu 3 4 3.60355611758912 l mu 3 5 4.94045879123153 l mu 3 6 6.51242207585530 l mu 3 7 8.32354585253667 l mu 3 8 10.36962444177604 l mu 3 9 12.64218524851553 l mu 3 10 15.13359397816243 l mu 3 11 17.84039376243100 l mu 3 12 20.76299681014277 l mu 3 13 23.90252512015923 l mu 3 14 27.25837489816129 l mu 4 0 0.60791078836104 l mu 4 1 1.27307893137227 l mu 4 2 2.13286233865188 l mu 4 3 3.20703016115973 l mu 4 4 4.50543640014935 l mu 4 5 6.03387816601546 l mu 4 6 7.79303253854482 l mu 4 7 9.78019518460886 l mu 4 8 11.99038410915378 l mu 4 9 14.41737074740929 l mu 4 10 17.05571442115392 l mu 4 11 19.90317498881591 l mu 4 12 22.96098749294762 l mu 4 13 26.23112225723206 l mu 4 14 29.71368170325146 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15