*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Xe13.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Xe13.0 # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 54 max.occupied.N 5 total.electron 54.0 valence.electron 8.0 # # parameters for solving 1D-differential equations # grid.xmin -9.5 # 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 0.600 # 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 5 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.30 # default=smallest_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 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 on # ON|OFF pcc.ratio 0.2 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 13.0 # 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 60.000 # default=20.000 (Hartree) num.of.partition 3000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 0.7 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1261.5939501696998 n= 2 l= 0 -196.3406349156390 n= 2 l= 1 -176.2448696896919 n= 3 l= 0 -40.1622244631412 n= 3 l= 1 -33.6636320764815 n= 3 l= 2 -24.0030430577091 n= 4 l= 0 -7.2481064247420 n= 4 l= 1 -5.1887951459415 n= 4 l= 2 -2.1819194637944 n= 5 l= 0 -0.7246986868939 n= 5 l= 1 -0.3025967400178 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -4566.3882164480628 Ekin = 7866.6636046358281 EHart = 2935.1067711240626 Exc = -185.9320863929644 Eec = -18061.6852241752167 Etot = Ekin + EHart + Exc + Eec Etot = -7445.8469348082908 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.72470332442740 l mu 0 1 -0.16247403066634 l mu 0 2 -0.00072042083975 l mu 0 3 0.18642619079151 l mu 0 4 0.45574247394527 l mu 0 5 0.79967431610587 l mu 0 6 1.21317969098334 l mu 0 7 1.69251924331502 l mu 0 8 2.23427862213150 l mu 0 9 2.83475255107593 l mu 0 10 3.48995288875589 l mu 0 11 4.19629115988390 l mu 0 12 4.95197238292484 l mu 0 13 5.75831234541763 l mu 0 14 6.61932080209394 l mu 1 0 -0.30259680937637 l mu 1 1 -0.08748785781732 l mu 1 2 0.05194934298256 l mu 1 3 0.25793518061734 l mu 1 4 0.54051804546572 l mu 1 5 0.89491431275460 l mu 1 6 1.31700968654608 l mu 1 7 1.80314911894391 l mu 1 8 2.35023276580672 l mu 1 9 2.95571390875740 l mu 1 10 3.61799379580416 l mu 1 11 4.33691966308678 l mu 1 12 5.11374569848682 l mu 1 13 5.95030656682924 l mu 1 14 6.84794701766713 l mu 2 0 -0.12055845258225 l mu 2 1 0.01262281866185 l mu 2 2 0.17026749996305 l mu 2 3 0.40677004495997 l mu 2 4 0.71388347812168 l mu 2 5 1.08788700807207 l mu 2 6 1.52639663696428 l mu 2 7 2.02672779531900 l mu 2 8 2.58665204708272 l mu 2 9 3.20542301689556 l mu 2 10 3.88393377875173 l mu 2 11 4.62382646711324 l mu 2 12 5.42623312527754 l mu 2 13 6.29113460703438 l mu 2 14 7.21759971524831 l mu 3 0 -0.08241422097259 l mu 3 1 0.03649074640966 l mu 3 2 0.17209476853044 l mu 3 3 0.37685341413681 l mu 3 4 0.64528256041063 l mu 3 5 0.98179448991506 l mu 3 6 1.38776261883192 l mu 3 7 1.86249579453230 l mu 3 8 2.40538097432541 l mu 3 9 3.01555702280534 l mu 3 10 3.69166214701815 l mu 3 11 4.43193696220146 l mu 3 12 5.23443931007544 l mu 3 13 6.09736654132396 l mu 3 14 7.01949446600605 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15