*************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Nd8.0 Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Nd8.0 # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 60 max.occupied.N 6 total.electron 60.0 valence.electron 14.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # 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 1000 # 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 6 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.80 # 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 on # ON|OFF pcc.ratio 2.0 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # 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 -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 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-6499.4596588245395 (Hartree) NormRD=62521.9567493715294 SCF= 2 Eeigen=-6483.3836537922462 (Hartree) NormRD=62824.8762669846765 SCF= 3 Eeigen=-6484.1002394913803 (Hartree) NormRD=62690.7741834299668 SCF= 4 Eeigen=-6641.7597266042749 (Hartree) NormRD=16560.2952462766698 SCF= 5 Eeigen=-6315.2224495579903 (Hartree) NormRD=1723.3792231463588 SCF= 6 Eeigen=-6151.6245639544386 (Hartree) NormRD=128.9716784312355 SCF= 7 Eeigen=-6133.7284135239315 (Hartree) NormRD=116.6547937733889 SCF= 8 Eeigen=-5898.7033912552215 (Hartree) NormRD= 11.7406909794259 SCF= 9 Eeigen=-6102.4407086795063 (Hartree) NormRD= 6.6051230944010 SCF= 10 Eeigen=-5889.0978949831733 (Hartree) NormRD= 7.0160039131776 SCF= 11 Eeigen=-5991.7022250566952 (Hartree) NormRD= 0.3178724181927 SCF= 12 Eeigen=-5960.0994846858493 (Hartree) NormRD= 0.0828200870240 SCF= 13 Eeigen=-5952.3584399881411 (Hartree) NormRD= 0.0244476699647 SCF= 14 Eeigen=-5955.1527482427700 (Hartree) NormRD= 0.0037863390229 SCF= 15 Eeigen=-5951.1872908750920 (Hartree) NormRD= 0.0034265647756 SCF= 16 Eeigen=-5955.3868419234477 (Hartree) NormRD= 0.0043167888644 SCF= 17 Eeigen=-5953.2285220681142 (Hartree) NormRD= 0.0000179874378 SCF= 18 Eeigen=-5953.0830618465516 (Hartree) NormRD= 0.0000019289799 SCF= 19 Eeigen=-5953.0771449748054 (Hartree) NormRD= 0.0000008594917 SCF= 20 Eeigen=-5953.0795007598035 (Hartree) NormRD= 0.0000001182560 SCF= 21 Eeigen=-5953.0792820133665 (Hartree) NormRD= 0.0000000128665 SCF= 22 Eeigen=-5953.0809105745038 (Hartree) NormRD= 0.0000000014216 SCF= 23 Eeigen=-5953.0798415249474 (Hartree) NormRD= 0.0000000006300 SCF= 24 Eeigen=-5953.0814596641385 (Hartree) NormRD= 0.0000000005505 SCF= 25 Eeigen=-5953.0803836563491 (Hartree) NormRD= 0.0000000000832 SCF= 26 Eeigen=-5953.0806109661917 (Hartree) NormRD= 0.0000000000091 SCF= 27 Eeigen=-5953.0806161943719 (Hartree) NormRD= 0.0000000000083 SCF= 28 Eeigen=-5953.0806164364003 (Hartree) NormRD= 0.0000000000082 SCF= 29 Eeigen=-5953.0806166770062 (Hartree) NormRD= 0.0000000000082 SCF= 30 Eeigen=-5953.0806169169691 (Hartree) NormRD= 0.0000000000082 SCF= 31 Eeigen=-5953.0806171563208 (Hartree) NormRD= 0.0000000000081 SCF= 32 Eeigen=-5953.0806173949650 (Hartree) NormRD= 0.0000000000081 SCF= 33 Eeigen=-5953.0806176329988 (Hartree) NormRD= 0.0000000000081 SCF= 34 Eeigen=-5953.0806178702969 (Hartree) NormRD= 0.0000000000080 SCF= 35 Eeigen=-5953.0806181069656 (Hartree) NormRD= 0.0000000000080 SCF= 36 Eeigen=-5953.0806183429750 (Hartree) NormRD= 0.0000000000080 SCF= 37 Eeigen=-5953.0806185782640 (Hartree) NormRD= 0.0000000000079 SCF= 38 Eeigen=-5953.0806188129554 (Hartree) NormRD= 0.0000000000079 SCF= 39 Eeigen=-5953.0806190469930 (Hartree) NormRD= 0.0000000000079 SCF= 40 Eeigen=-5953.0806192803402 (Hartree) NormRD= 0.0000000000078 SCF= 41 Eeigen=-5953.0806195130936 (Hartree) NormRD= 0.0000000000078 SCF= 42 Eeigen=-5953.0806197451657 (Hartree) NormRD= 0.0000000000078 SCF= 43 Eeigen=-5953.0806199766021 (Hartree) NormRD= 0.0000000000077 SCF= 44 Eeigen=-5953.0806202073254 (Hartree) NormRD= 0.0000000000077 SCF= 45 Eeigen=-5953.0806204375012 (Hartree) NormRD= 0.0000000000077 SCF= 46 Eeigen=-5953.0806206669840 (Hartree) NormRD= 0.0000000000076 SCF= 47 Eeigen=-5953.0806208957765 (Hartree) NormRD= 0.0000000000076 SCF= 48 Eeigen=-5953.0806211240160 (Hartree) NormRD= 0.0000000000076 SCF= 49 Eeigen=-5953.0806213515916 (Hartree) NormRD= 0.0000000000075 SCF= 50 Eeigen=-5953.0806215785251 (Hartree) NormRD= 0.0000000000075 SCF= 51 Eeigen=-5953.0806218048301 (Hartree) NormRD= 0.0000000000075 SCF= 52 Eeigen=-5953.0806220305249 (Hartree) NormRD= 0.0000000000074 SCF= 53 Eeigen=-5953.0806222554766 (Hartree) NormRD= 0.0000000000074 SCF= 54 Eeigen=-5953.0806224798862 (Hartree) NormRD= 0.0000000000074 SCF= 55 Eeigen=-5953.0806227036419 (Hartree) NormRD= 0.0000000000074 SCF= 56 Eeigen=-5953.0806229268583 (Hartree) NormRD= 0.0000000000073 SCF= 57 Eeigen=-5953.0806231493852 (Hartree) NormRD= 0.0000000000073 SCF= 58 Eeigen=-5953.0806233713220 (Hartree) NormRD= 0.0000000000073 SCF= 59 Eeigen=-5953.0806235925656 (Hartree) NormRD= 0.0000000000072 SCF= 60 Eeigen=-5953.0806238133109 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1592.6840332348747 n= 2 l= 0 -257.5679707158533 n= 2 l= 1 -230.3516705742007 n= 3 l= 0 -55.8567162053651 n= 3 l= 1 -47.2626624763392 n= 3 l= 2 -35.3051540340624 n= 4 l= 0 -11.0802182072340 n= 4 l= 1 -8.2631948654833 n= 4 l= 2 -4.2504128635117 n= 4 l= 3 -0.0312748382339 n= 5 l= 0 -1.4501840585143 n= 5 l= 1 -0.7773655729329 n= 6 l= 0 -0.0961248536074 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -5953.0806238133109 Ekin = 10303.5700592553876 EHart = 3734.8895567257828 Exc = -220.8941477281489 Eec = -23439.3947738908355 Etot = Ekin + EHart + Exc + Eec Etot = -9621.8293056378152 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -1.45020109256813 l mu 0 1 -0.09757394297458 l mu 0 2 0.01826369204802 l mu 0 3 0.57229913984496 l mu 0 4 1.34543875003153 l mu 0 5 2.30774256057119 l mu 0 6 3.43921547760868 l mu 0 7 4.72192613533333 l mu 0 8 6.13733927202682 l mu 0 9 7.67719458693082 l mu 0 10 9.35116436619277 l mu 0 11 11.17771980674463 l mu 0 12 13.16898837793844 l mu 0 13 15.32682204438792 l mu 0 14 17.64923918162778 l mu 1 0 -0.77737231819551 l mu 1 1 -0.24897145367332 l mu 1 2 0.15171665623280 l mu 1 3 0.74102456546355 l mu 1 4 1.54117381244790 l mu 1 5 2.52495016152547 l mu 1 6 3.67651492713709 l mu 1 7 4.98555797049937 l mu 1 8 6.44661875564898 l mu 1 9 8.06037634099463 l mu 1 10 9.83178801307494 l mu 1 11 11.76401615565063 l mu 1 12 13.85721462189660 l mu 1 13 16.11049230831404 l mu 1 14 18.52362029385193 l mu 2 0 -0.47104238443150 l mu 2 1 -0.03516539492286 l mu 2 2 0.40891265782092 l mu 2 3 1.04810565199270 l mu 2 4 1.86243589019046 l mu 2 5 2.83385443290914 l mu 2 6 3.96151216623969 l mu 2 7 5.26012359557301 l mu 2 8 6.74242518556046 l mu 2 9 8.40620983022482 l mu 2 10 10.24120545027746 l mu 2 11 12.23718809533359 l mu 2 12 14.39024738326527 l mu 2 13 16.70369902467399 l mu 2 14 19.18235527488471 l mu 3 0 -0.03127422952851 l mu 3 1 0.01268631916917 l mu 3 2 0.35969997929957 l mu 3 3 0.90250399415818 l mu 3 4 1.66177303073043 l mu 3 5 2.62175107270479 l mu 3 6 3.77113673443307 l mu 3 7 5.09874164080773 l mu 3 8 6.59112791081187 l mu 3 9 8.23958701421707 l mu 3 10 10.04717475912876 l mu 3 11 12.02504995224101 l mu 3 12 14.18204399790856 l mu 3 13 16.51797257101955 l mu 3 14 19.02620949629047 l mu 4 0 0.21819352554441 l mu 4 1 0.68035267389280 l mu 4 2 1.32639030350195 l mu 4 3 2.12866486934526 l mu 4 4 3.05499362902220 l mu 4 5 4.13975084184364 l mu 4 6 5.42217309462480 l mu 4 7 6.88167653710319 l mu 4 8 8.50432504549591 l mu 4 9 10.29847489798129 l mu 4 10 12.26321356538314 l mu 4 11 14.39553093221096 l mu 4 12 16.69693662073042 l mu 4 13 19.16424502649063 l mu 4 14 21.79437971249340 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15