*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Xe11.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Xe11.0 # 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 11.0 # 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 -1261.5967030907900 n= 2 l= 0 -196.3408800944499 n= 2 l= 1 -176.2448277027119 n= 3 l= 0 -40.1622392977783 n= 3 l= 1 -33.6635910465438 n= 3 l= 2 -24.0029989593170 n= 4 l= 0 -7.2480785921892 n= 4 l= 1 -5.1887553104620 n= 4 l= 2 -2.1818794219866 n= 5 l= 0 -0.7246661102728 n= 5 l= 1 -0.3025646874125 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -4566.3923506667779 Ekin = 7866.6728894725729 EHart = 2935.1093194384816 Exc = -185.9327920213548 Eec = -18061.7015558435814 Etot = Ekin + EHart + Exc + Eec Etot = -7445.8521389538819 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.72467165366536 l mu 0 1 -0.16099098655847 l mu 0 2 0.04487908252923 l mu 0 3 0.32828460256114 l mu 0 4 0.72462159132971 l mu 0 5 1.22225789478228 l mu 0 6 1.81324384729124 l mu 0 7 2.49053578375180 l mu 0 8 3.24643418991633 l mu 0 9 4.07333514978982 l mu 0 10 4.96679236757712 l mu 0 11 5.92910484677754 l mu 0 12 6.96831045249336 l mu 0 13 8.09192326498970 l mu 0 14 9.30280213949083 l mu 1 0 -0.30256524906660 l mu 1 1 -0.08096631823719 l mu 1 2 0.11988124055540 l mu 1 3 0.42558144908274 l mu 1 4 0.83751162304485 l mu 1 5 1.34716860954171 l mu 1 6 1.94701105578218 l mu 1 7 2.63095942273664 l mu 1 8 3.39462338505128 l mu 1 9 4.23655049410531 l mu 1 10 5.15873597594411 l mu 1 11 6.16477744103114 l mu 1 12 7.25705214834642 l mu 1 13 8.43555419650941 l mu 1 14 9.69879435519848 l mu 2 0 -0.11984912861774 l mu 2 1 0.04574446181747 l mu 2 2 0.28192942993575 l mu 2 3 0.62585032292559 l mu 2 4 1.06652932876489 l mu 2 5 1.59887971587537 l mu 2 6 2.21757494815423 l mu 2 7 2.91888954907122 l mu 2 8 3.70297114846191 l mu 2 9 4.57281002459048 l mu 2 10 5.53092003981255 l mu 2 11 6.57722961692343 l mu 2 12 7.70972255046426 l mu 2 13 8.92637917028103 l mu 2 14 10.22655660202202 l mu 3 0 -0.08230686740364 l mu 3 1 0.06417406259475 l mu 3 2 0.26197492239315 l mu 3 3 0.55233665974505 l mu 3 4 0.93801641024565 l mu 3 5 1.42386483711172 l mu 3 6 2.00871897480137 l mu 3 7 2.69122900359649 l mu 3 8 3.46921633006775 l mu 3 9 4.33937389197235 l mu 3 10 5.29779390773960 l mu 3 11 6.34085588206864 l mu 3 12 7.46645573455349 l mu 3 13 8.67501673368268 l mu 3 14 9.96923024694138 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15