*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name He8.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile He8.0 # 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 8.0 # 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 ***************************************************** SCF= 1 Eeigen= -2.9069156464347 (Hartree) NormRD= 0.4724403366493 SCF= 2 Eeigen= -3.0491312036692 (Hartree) NormRD= 0.5131025053872 SCF= 3 Eeigen= -3.0469362955855 (Hartree) NormRD= 0.5117694596086 SCF= 4 Eeigen= -2.1846708440036 (Hartree) NormRD= 0.1136109203294 SCF= 5 Eeigen= -1.5702653371744 (Hartree) NormRD= 0.0074929193736 SCF= 6 Eeigen= -1.3102344488044 (Hartree) NormRD= 0.0005357429144 SCF= 7 Eeigen= -1.2114609261830 (Hartree) NormRD= 0.0002360695451 SCF= 8 Eeigen= -1.1714476144407 (Hartree) NormRD= 0.0000390085984 SCF= 9 Eeigen= -1.1623177633857 (Hartree) NormRD= 0.0000027763111 SCF= 10 Eeigen= -1.1596159448182 (Hartree) NormRD= 0.0000002024194 SCF= 11 Eeigen= -1.1588252948311 (Hartree) NormRD= 0.0000000149347 SCF= 12 Eeigen= -1.1585943848554 (Hartree) NormRD= 0.0000000011363 SCF= 13 Eeigen= -1.1585270624902 (Hartree) NormRD= 0.0000000000915 SCF= 14 Eeigen= -1.1585074654754 (Hartree) NormRD= 0.0000000000080 SCF= 15 Eeigen= -1.1585069442480 (Hartree) NormRD= 0.0000000000070 SCF= 16 Eeigen= -1.1585069366404 (Hartree) NormRD= 0.0000000000070 SCF= 17 Eeigen= -1.1585069290406 (Hartree) NormRD= 0.0000000000070 SCF= 18 Eeigen= -1.1585069214484 (Hartree) NormRD= 0.0000000000070 SCF= 19 Eeigen= -1.1585069138640 (Hartree) NormRD= 0.0000000000070 SCF= 20 Eeigen= -1.1585069062872 (Hartree) NormRD= 0.0000000000069 SCF= 21 Eeigen= -1.1585068987181 (Hartree) NormRD= 0.0000000000069 SCF= 22 Eeigen= -1.1585068911567 (Hartree) NormRD= 0.0000000000069 SCF= 23 Eeigen= -1.1585068836030 (Hartree) NormRD= 0.0000000000069 SCF= 24 Eeigen= -1.1585068760569 (Hartree) NormRD= 0.0000000000069 SCF= 25 Eeigen= -1.1585068685184 (Hartree) NormRD= 0.0000000000069 SCF= 26 Eeigen= -1.1585068609876 (Hartree) NormRD= 0.0000000000069 SCF= 27 Eeigen= -1.1585068534645 (Hartree) NormRD= 0.0000000000068 SCF= 28 Eeigen= -1.1585068459490 (Hartree) NormRD= 0.0000000000068 SCF= 29 Eeigen= -1.1585068384411 (Hartree) NormRD= 0.0000000000068 SCF= 30 Eeigen= -1.1585068309408 (Hartree) NormRD= 0.0000000000068 SCF= 31 Eeigen= -1.1585068234481 (Hartree) NormRD= 0.0000000000068 SCF= 32 Eeigen= -1.1585068159630 (Hartree) NormRD= 0.0000000000068 SCF= 33 Eeigen= -1.1585068084856 (Hartree) NormRD= 0.0000000000068 SCF= 34 Eeigen= -1.1585068010157 (Hartree) NormRD= 0.0000000000068 SCF= 35 Eeigen= -1.1585067935533 (Hartree) NormRD= 0.0000000000067 SCF= 36 Eeigen= -1.1585067860986 (Hartree) NormRD= 0.0000000000067 SCF= 37 Eeigen= -1.1585067786514 (Hartree) NormRD= 0.0000000000067 SCF= 38 Eeigen= -1.1585067712118 (Hartree) NormRD= 0.0000000000067 SCF= 39 Eeigen= -1.1585067637797 (Hartree) NormRD= 0.0000000000067 SCF= 40 Eeigen= -1.1585067563551 (Hartree) NormRD= 0.0000000000067 SCF= 41 Eeigen= -1.1585067489380 (Hartree) NormRD= 0.0000000000067 SCF= 42 Eeigen= -1.1585067415285 (Hartree) NormRD= 0.0000000000066 SCF= 43 Eeigen= -1.1585067341265 (Hartree) NormRD= 0.0000000000066 SCF= 44 Eeigen= -1.1585067267320 (Hartree) NormRD= 0.0000000000066 SCF= 45 Eeigen= -1.1585067193450 (Hartree) NormRD= 0.0000000000066 SCF= 46 Eeigen= -1.1585067119655 (Hartree) NormRD= 0.0000000000066 SCF= 47 Eeigen= -1.1585067045935 (Hartree) NormRD= 0.0000000000066 SCF= 48 Eeigen= -1.1585066972290 (Hartree) NormRD= 0.0000000000066 SCF= 49 Eeigen= -1.1585066898719 (Hartree) NormRD= 0.0000000000066 SCF= 50 Eeigen= -1.1585066825223 (Hartree) NormRD= 0.0000000000065 SCF= 51 Eeigen= -1.1585066751801 (Hartree) NormRD= 0.0000000000065 SCF= 52 Eeigen= -1.1585066678454 (Hartree) NormRD= 0.0000000000065 SCF= 53 Eeigen= -1.1585066605181 (Hartree) NormRD= 0.0000000000065 SCF= 54 Eeigen= -1.1585066531983 (Hartree) NormRD= 0.0000000000065 SCF= 55 Eeigen= -1.1585066458859 (Hartree) NormRD= 0.0000000000065 SCF= 56 Eeigen= -1.1585066385809 (Hartree) NormRD= 0.0000000000065 SCF= 57 Eeigen= -1.1585066312833 (Hartree) NormRD= 0.0000000000065 SCF= 58 Eeigen= -1.1585066239931 (Hartree) NormRD= 0.0000000000064 SCF= 59 Eeigen= -1.1585066167103 (Hartree) NormRD= 0.0000000000064 SCF= 60 Eeigen= -1.1585066094349 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -0.5792533047174 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1.1585066094349 Ekin = 2.8558672044967 EHart = 2.0267292693585 Exc = -1.0461020164201 Eec = -6.7295069873303 Etot = Ekin + EHart + Exc + Eec Etot = -2.8930125298952 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.57926214528453 l mu 0 1 -0.03322119671035 l mu 0 2 0.26752528737030 l mu 0 3 0.75692459363212 l mu 0 4 1.42598229790441 l mu 0 5 2.26876124115891 l mu 0 6 3.28215812563401 l mu 0 7 4.46427096896706 l mu 0 8 5.81394806221872 l mu 0 9 7.33034908672416 l mu 0 10 9.01264801918039 l mu 0 11 10.85990633800169 l mu 0 12 12.87104979335642 l mu 0 13 15.04491036094655 l mu 0 14 17.38031512186645 l mu 1 0 0.01816489892226 l mu 1 1 0.27817438754177 l mu 1 2 0.70887289055621 l mu 1 3 1.30625608298773 l mu 1 4 2.07123681643881 l mu 1 5 3.00214968610363 l mu 1 6 4.09776580071355 l mu 1 7 5.35771648171975 l mu 1 8 6.78192687270269 l mu 1 9 8.37038176541731 l mu 1 10 10.12306325181513 l mu 1 11 12.03989927239527 l mu 1 12 14.12071575781892 l mu 1 13 16.36521102933462 l mu 1 14 18.77295754685245 l mu 2 0 0.17189425179874 l mu 2 1 0.52514028662590 l mu 2 2 1.05288306354861 l mu 2 3 1.74472869475306 l mu 2 4 2.59919363583106 l mu 2 5 3.61694714036761 l mu 2 6 4.79789669801890 l mu 2 7 6.14166606058498 l mu 2 8 7.64801670516958 l mu 2 9 9.31685350497673 l mu 2 10 11.14816500769289 l mu 2 11 13.14198934075749 l mu 2 12 15.29839027974228 l mu 2 13 17.61743287242851 l mu 2 14 20.09915800432815 l mu 3 0 0.31564295380584 l mu 3 1 0.76120247623403 l mu 3 2 1.37614866335138 l mu 3 3 2.15647453956949 l mu 3 4 3.09897745582752 l mu 3 5 4.20336670009845 l mu 3 6 5.47003672630741 l mu 3 7 6.89911050580034 l mu 3 8 8.49046555921898 l mu 3 9 10.24384743580206 l mu 3 10 12.15889969542427 l mu 3 11 14.23518678113341 l mu 3 12 16.47225213298783 l mu 3 13 18.86970791038980 l mu 3 14 21.42733172674555 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15