*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Be9.0_1s Log.print Off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Be9.0_1s # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 4 max.occupied.N 2 total.electron 4.0 valence.electron 4.0 # # parameters for solving 1D-differential equations # grid.xmin -7.5 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 2.8 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 9000 # 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 9 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudopotetial, 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 0.50 # default=smallest_cutoff_vps local.origin.ratio 5.00 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -5.0 # 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 0.25 # default=1.0 pcc.ratio.origin 5.00 # 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 30.000 # default=20.000 (Hartree) num.of.partition 4000 # default=300 matching.point.ratio 0.64 # default=0.67 PAO.potential.charge 1.5 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-12.5657831445948 (Hartree) NormRD= 3.1954788195647 SCF= 2 Eeigen=-12.8416355235870 (Hartree) NormRD= 3.3077970951130 SCF= 3 Eeigen=-12.8384305576173 (Hartree) NormRD= 3.2978208420352 SCF= 4 Eeigen=-10.9763354933534 (Hartree) NormRD= 1.1771802355284 SCF= 5 Eeigen= -9.2128178516353 (Hartree) NormRD= 0.1594013134581 SCF= 6 Eeigen= -8.4561551761716 (Hartree) NormRD= 0.0114252206644 SCF= 7 Eeigen= -8.2480978973756 (Hartree) NormRD= 0.0006333909132 SCF= 8 Eeigen= -8.2049711165150 (Hartree) NormRD= 0.0000385828844 SCF= 9 Eeigen= -8.1974085701025 (Hartree) NormRD= 0.0000024845612 SCF= 10 Eeigen= -8.1962662083719 (Hartree) NormRD= 0.0000001293652 SCF= 11 Eeigen= -8.1961282322970 (Hartree) NormRD= 0.0000000058295 SCF= 12 Eeigen= -8.1961194634969 (Hartree) NormRD= 0.0000000002824 SCF= 13 Eeigen= -8.1961223751638 (Hartree) NormRD= 0.0000000000145 SCF= 14 Eeigen= -8.1961228668441 (Hartree) NormRD= 0.0000000000089 SCF= 15 Eeigen= -8.1961228727142 (Hartree) NormRD= 0.0000000000089 SCF= 16 Eeigen= -8.1961228744960 (Hartree) NormRD= 0.0000000000088 SCF= 17 Eeigen= -8.1961228762760 (Hartree) NormRD= 0.0000000000088 SCF= 18 Eeigen= -8.1961228780552 (Hartree) NormRD= 0.0000000000088 SCF= 19 Eeigen= -8.1961228798353 (Hartree) NormRD= 0.0000000000088 SCF= 20 Eeigen= -8.1961228816110 (Hartree) NormRD= 0.0000000000088 SCF= 21 Eeigen= -8.1961228833841 (Hartree) NormRD= 0.0000000000088 SCF= 22 Eeigen= -8.1961228851565 (Hartree) NormRD= 0.0000000000087 SCF= 23 Eeigen= -8.1961228869278 (Hartree) NormRD= 0.0000000000087 SCF= 24 Eeigen= -8.1961228886984 (Hartree) NormRD= 0.0000000000087 SCF= 25 Eeigen= -8.1961228904714 (Hartree) NormRD= 0.0000000000087 SCF= 26 Eeigen= -8.1961228922372 (Hartree) NormRD= 0.0000000000087 SCF= 27 Eeigen= -8.1961228940037 (Hartree) NormRD= 0.0000000000087 SCF= 28 Eeigen= -8.1961228957700 (Hartree) NormRD= 0.0000000000086 SCF= 29 Eeigen= -8.1961228975345 (Hartree) NormRD= 0.0000000000086 SCF= 30 Eeigen= -8.1961228992960 (Hartree) NormRD= 0.0000000000086 SCF= 31 Eeigen= -8.1961229010531 (Hartree) NormRD= 0.0000000000086 SCF= 32 Eeigen= -8.1961229028162 (Hartree) NormRD= 0.0000000000086 SCF= 33 Eeigen= -8.1961229045746 (Hartree) NormRD= 0.0000000000086 SCF= 34 Eeigen= -8.1961229063289 (Hartree) NormRD= 0.0000000000085 SCF= 35 Eeigen= -8.1961229080870 (Hartree) NormRD= 0.0000000000085 SCF= 36 Eeigen= -8.1961229098423 (Hartree) NormRD= 0.0000000000085 SCF= 37 Eeigen= -8.1961229115944 (Hartree) NormRD= 0.0000000000085 SCF= 38 Eeigen= -8.1961229133474 (Hartree) NormRD= 0.0000000000085 SCF= 39 Eeigen= -8.1961229150980 (Hartree) NormRD= 0.0000000000085 SCF= 40 Eeigen= -8.1961229168413 (Hartree) NormRD= 0.0000000000084 SCF= 41 Eeigen= -8.1961229185941 (Hartree) NormRD= 0.0000000000084 SCF= 42 Eeigen= -8.1961229203347 (Hartree) NormRD= 0.0000000000084 SCF= 43 Eeigen= -8.1961229220795 (Hartree) NormRD= 0.0000000000084 SCF= 44 Eeigen= -8.1961229238233 (Hartree) NormRD= 0.0000000000084 SCF= 45 Eeigen= -8.1961229255644 (Hartree) NormRD= 0.0000000000084 SCF= 46 Eeigen= -8.1961229273055 (Hartree) NormRD= 0.0000000000084 SCF= 47 Eeigen= -8.1961229290409 (Hartree) NormRD= 0.0000000000083 SCF= 48 Eeigen= -8.1961229307756 (Hartree) NormRD= 0.0000000000083 SCF= 49 Eeigen= -8.1961229325135 (Hartree) NormRD= 0.0000000000083 SCF= 50 Eeigen= -8.1961229342505 (Hartree) NormRD= 0.0000000000083 SCF= 51 Eeigen= -8.1961229359861 (Hartree) NormRD= 0.0000000000083 SCF= 52 Eeigen= -8.1961229377199 (Hartree) NormRD= 0.0000000000083 SCF= 53 Eeigen= -8.1961229394471 (Hartree) NormRD= 0.0000000000082 SCF= 54 Eeigen= -8.1961229411743 (Hartree) NormRD= 0.0000000000082 SCF= 55 Eeigen= -8.1961229429006 (Hartree) NormRD= 0.0000000000082 SCF= 56 Eeigen= -8.1961229446265 (Hartree) NormRD= 0.0000000000082 SCF= 57 Eeigen= -8.1961229463547 (Hartree) NormRD= 0.0000000000082 SCF= 58 Eeigen= -8.1961229480763 (Hartree) NormRD= 0.0000000000082 SCF= 59 Eeigen= -8.1961229497986 (Hartree) NormRD= 0.0000000000081 SCF= 60 Eeigen= -8.1961229515172 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -3.8937132735435 n= 2 l= 0 -0.2043482022151 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -8.1961229515172 Ekin = 14.5326590559960 EHart = 7.1717454420240 Exc = -2.7095960820892 Eec = -33.6181540399682 Etot = Ekin + EHart + Exc + Eec Etot = -14.6233456240375 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -3.89381724888517 l mu 0 1 -0.20349552763489 l mu 0 2 -0.37737902455600 l mu 0 3 -0.05917332034155 l mu 0 4 0.35919704927644 l mu 0 5 0.93419506694809 l mu 0 6 1.65656860816054 l mu 0 7 2.52092677650080 l mu 0 8 3.52406648444809 l mu 0 9 4.66387607187814 l mu 0 10 5.93876561747822 l mu 0 11 7.34736977482411 l mu 0 12 8.88845859859680 l mu 0 13 10.56096876196832 l mu 0 14 12.36408647214412 l mu 1 0 -1.13445578372420 l mu 1 1 -0.32595670648026 l mu 1 2 -0.03291105059019 l mu 1 3 0.37021786918059 l mu 1 4 0.92219221993459 l mu 1 5 1.61623715635666 l mu 1 6 2.44864168094069 l mu 1 7 3.41715043188065 l mu 1 8 4.52017071553684 l mu 1 9 5.75632968871922 l mu 1 10 7.12431950208061 l mu 1 11 8.62294155892229 l mu 1 12 10.25120083992806 l mu 1 13 12.00836335102834 l mu 1 14 13.89393355108123 l mu 2 0 -0.26930228454372 l mu 2 1 -0.02150557385247 l mu 2 2 0.33574472732153 l mu 2 3 0.83270339581789 l mu 2 4 1.46613215542368 l mu 2 5 2.23258996871296 l mu 2 6 3.13050518286965 l mu 2 7 4.15969697635332 l mu 2 8 5.32059921474568 l mu 2 9 6.61378110475539 l mu 2 10 8.03957746227863 l mu 2 11 9.59783140272676 l mu 2 12 11.28782477858553 l mu 2 13 13.10839430341537 l mu 2 14 15.05818029847825 l mu 3 0 -0.04419538851718 l mu 3 1 0.23619454586772 l mu 3 2 0.66428176389737 l mu 3 3 1.23557809582893 l mu 3 4 1.94448614218008 l mu 3 5 2.78911052889206 l mu 3 6 3.76760508484987 l mu 3 7 4.87798538517084 l mu 3 8 6.11823267630281 l mu 3 9 7.48647715476744 l mu 3 10 8.98137285962342 l mu 3 11 10.60242359367240 l mu 3 12 12.34999417284225 l mu 3 13 14.22494327609478 l mu 3 14 16.22808117186289 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15