*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name S9.0_2p_CH Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile S9.0_2p_CH # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 16 max.occupied.N 3 total.electron 16.0 valence.electron 12.0 # # parameters for solving 1D-differential equations # grid.xmin -8.5 # 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 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 0.800 # 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 4 Blochl.projector.num 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.00 # default=smallest_cutoff_vps local.origin.ratio 3.00 # 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 0.31 # default=1.0 pcc.ratio.origin 2.50 # 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 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 40.000 # default=20.000 (Hartree) num.of.partition 1200 # default=300 matching.point.ratio 0.65 # default=0.67 PAO.potential.charge 2.6 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -89.3522271098297 n= 2 l= 0 -8.5140066564760 n= 2 l= 1 -6.5790520165896 n= 3 l= 0 -0.7175465102677 n= 3 l= 1 -0.3146278330495 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -231.6359598013422 Ekin = 393.2177184487405 EHart = 167.8320615237875 Exc = -24.0648544850527 Eec = -929.6725769071928 Etot = Ekin + EHart + Exc + Eec Etot = -392.6876514197176 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.71755395490604 l mu 0 1 -0.78690065997610 l mu 0 2 -0.32817187228271 l mu 0 3 0.06419499697350 l mu 0 4 0.61696512277665 l mu 0 5 1.32069374616374 l mu 0 6 2.16046244001513 l mu 0 7 3.12434593903004 l mu 0 8 4.20364295545312 l mu 0 9 5.39566713102055 l mu 0 10 6.70511518339523 l mu 0 11 8.14033358752305 l mu 0 12 9.70733456740218 l mu 0 13 11.40734081877735 l mu 0 14 13.23826935520070 l mu 1 0 -6.57904899288539 l mu 1 1 -0.17669387043976 l mu 1 2 -0.59744608625834 l mu 1 3 -0.22403574384995 l mu 1 4 0.19730393847963 l mu 1 5 0.78763995746851 l mu 1 6 1.53376745558069 l mu 1 7 2.42684939295533 l mu 1 8 3.46076287313089 l mu 1 9 4.63048906559390 l mu 1 10 5.93180558463656 l mu 1 11 7.36156731768999 l mu 1 12 8.91826892453192 l mu 1 13 10.60245554802194 l mu 1 14 12.41650330404225 l mu 2 0 -1.79662169978118 l mu 2 1 -0.50744280426231 l mu 2 2 -0.18229448015126 l mu 2 3 0.21254424617371 l mu 2 4 0.76799129124157 l mu 2 5 1.47361491922245 l mu 2 6 2.32425302138141 l mu 2 7 3.31677720959177 l mu 2 8 4.44864654117432 l mu 2 9 5.71748531215589 l mu 2 10 7.12097126609851 l mu 2 11 8.65693942325621 l mu 2 12 10.32362810961756 l mu 2 13 12.11993476644698 l mu 2 14 14.04551028681103 l mu 3 0 -0.31079721880725 l mu 3 1 -0.06638887186511 l mu 3 2 0.30203336230664 l mu 3 3 0.82105101300855 l mu 3 4 1.48471470392849 l mu 3 5 2.29107284799097 l mu 3 6 3.23793162635730 l mu 3 7 4.32267596068742 l mu 3 8 5.54259099305780 l mu 3 9 6.89490253724838 l mu 3 10 8.37685467771342 l mu 3 11 9.98591168787144 l mu 3 12 11.72004724126640 l mu 3 13 13.57805256217359 l mu 3 14 15.55976968040905 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15