*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name He10.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile He10.0 # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 2 max.occupied.N 1 total.electron 2.0 valence.electron 2.0 # # parameters for solving 1D-differential equations # grid.xmin -7.8 # 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 0.700 # 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 4 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 0 # 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 100 # 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 off # ON|OFF pcc.ratio 0.05 # 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 10.0 # 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 -4.000 # default=-3.000 (Hartree) search.UpperE 60.000 # default=20.000 (Hartree) num.of.partition 3000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 0.3 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -0.5792621002595 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1.1585242005190 Ekin = 2.8558469730277 EHart = 2.0267109152521 Exc = -1.0460949926552 Eec = -6.7294767116075 Etot = Ekin + EHart + Exc + Eec Etot = -2.8930138159829 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.57927086882682 l mu 0 1 -0.04838329645785 l mu 0 2 0.13452122388752 l mu 0 3 0.43344274218240 l mu 0 4 0.84829657393375 l mu 0 5 1.37425580015422 l mu 0 6 2.00904967220163 l mu 0 7 2.75130226129477 l mu 0 8 3.60007248187027 l mu 0 9 4.55473118252949 l mu 0 10 5.61484919158483 l mu 0 11 6.78008691645001 l mu 0 12 8.05011874913396 l mu 0 13 9.42459297706792 l mu 0 14 10.90311616697420 l mu 1 0 -0.00147505382167 l mu 1 1 0.15768449400175 l mu 1 2 0.42869549947533 l mu 1 3 0.80468246733431 l mu 1 4 1.28599539758131 l mu 1 5 1.87286520791037 l mu 1 6 2.56459828182366 l mu 1 7 3.36054959929161 l mu 1 8 4.26042089026439 l mu 1 9 5.26411682641820 l mu 1 10 6.37160994356196 l mu 1 11 7.58289159843893 l mu 1 12 8.89795716836347 l mu 1 13 10.31679340681627 l mu 1 14 11.83936476961791 l mu 2 0 0.10388906824414 l mu 2 1 0.32259658146004 l mu 2 2 0.65311604821602 l mu 2 3 1.09057186637207 l mu 2 4 1.63150867387158 l mu 2 5 2.27538288470920 l mu 2 6 3.02250561116734 l mu 2 7 3.87297629572564 l mu 2 8 4.82666763265035 l mu 2 9 5.88342487641726 l mu 2 10 7.04314641656020 l mu 2 11 8.30578091310529 l mu 2 12 9.67130962281036 l mu 2 13 11.13973487644128 l mu 2 14 12.71107322243567 l mu 3 0 0.19589838881253 l mu 3 1 0.47630287709819 l mu 3 2 0.86201927832329 l mu 3 3 1.35431961856261 l mu 3 4 1.95112053943784 l mu 3 5 2.65091084595912 l mu 3 6 3.45328972761987 l mu 3 7 4.35836599210192 l mu 3 8 5.36627880738119 l mu 3 9 6.47706497733296 l mu 3 10 7.69068286994707 l mu 3 11 9.00704576812556 l mu 3 12 10.42603331455767 l mu 3 13 11.94749406742551 l mu 3 14 13.57125193008530 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15