*************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Sm8.0_OC Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sm8.0_OC # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 62 max.occupied.N 6 total.electron 62.0 valence.electron 11.0 # # 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 0.010 # default=0.001 scf.Max.Mixing.Weight 0.900 # 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 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 1.70 # 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 0.9 # default=1.0 pcc.ratio.origin 8.0 # 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=-7050.2813201485687 (Hartree) NormRD=72143.6440583552176 SCF= 2 Eeigen=-7014.1547068194413 (Hartree) NormRD=71483.8190017853485 SCF= 3 Eeigen=-7458.2398625667738 (Hartree) NormRD=1980.8900521347086 SCF= 4 Eeigen=-6309.6072527416127 (Hartree) NormRD=2194.0310829934451 SCF= 5 Eeigen=-6205.9470804258754 (Hartree) NormRD=276.1845679355290 SCF= 6 Eeigen=-6467.0901051040946 (Hartree) NormRD= 58.6061642517412 SCF= 7 Eeigen=-6443.6183761252878 (Hartree) NormRD= 8.0143902312486 SCF= 8 Eeigen=-6469.6038208780465 (Hartree) NormRD= 0.7475291584832 SCF= 9 Eeigen=-6444.9520916928104 (Hartree) NormRD= 0.1080023539415 SCF= 10 Eeigen=-6474.0041496419271 (Hartree) NormRD= 0.2160845146061 SCF= 11 Eeigen=-6460.6546977600246 (Hartree) NormRD= 0.0113715937668 SCF= 12 Eeigen=-6457.2127320011250 (Hartree) NormRD= 0.0002687677404 SCF= 13 Eeigen=-6456.6195648796565 (Hartree) NormRD= 0.0000220114422 SCF= 14 Eeigen=-6456.5366966288875 (Hartree) NormRD= 0.0000087969264 SCF= 15 Eeigen=-6456.5373293692010 (Hartree) NormRD= 0.0000011581694 SCF= 16 Eeigen=-6456.5467610155783 (Hartree) NormRD= 0.0000001314092 SCF= 17 Eeigen=-6456.5414698458935 (Hartree) NormRD= 0.0000000113550 SCF= 18 Eeigen=-6456.5479731651558 (Hartree) NormRD= 0.0000000104974 SCF= 19 Eeigen=-6456.5394520049986 (Hartree) NormRD= 0.0000000192437 SCF= 20 Eeigen=-6456.5436273148925 (Hartree) NormRD= 0.0000000004727 SCF= 21 Eeigen=-6456.5442985891259 (Hartree) NormRD= 0.0000000000088 SCF= 22 Eeigen=-6456.5443415387526 (Hartree) NormRD= 0.0000000000033 SCF= 23 Eeigen=-6456.5443432088314 (Hartree) NormRD= 0.0000000000029 SCF= 24 Eeigen=-6456.5443447592043 (Hartree) NormRD= 0.0000000000027 SCF= 25 Eeigen=-6456.5443462683152 (Hartree) NormRD= 0.0000000000026 SCF= 26 Eeigen=-6456.5443477372937 (Hartree) NormRD= 0.0000000000025 SCF= 27 Eeigen=-6456.5443491672086 (Hartree) NormRD= 0.0000000000024 SCF= 28 Eeigen=-6456.5443505592348 (Hartree) NormRD= 0.0000000000022 SCF= 29 Eeigen=-6456.5443519142327 (Hartree) NormRD= 0.0000000000021 SCF= 30 Eeigen=-6456.5443532330883 (Hartree) NormRD= 0.0000000000020 SCF= 31 Eeigen=-6456.5443545169464 (Hartree) NormRD= 0.0000000000019 SCF= 32 Eeigen=-6456.5443557666504 (Hartree) NormRD= 0.0000000000018 SCF= 33 Eeigen=-6456.5443569831932 (Hartree) NormRD= 0.0000000000017 SCF= 34 Eeigen=-6456.5443581673644 (Hartree) NormRD= 0.0000000000016 SCF= 35 Eeigen=-6456.5443593201489 (Hartree) NormRD= 0.0000000000016 SCF= 36 Eeigen=-6456.5443604422380 (Hartree) NormRD= 0.0000000000015 SCF= 37 Eeigen=-6456.5443615344684 (Hartree) NormRD= 0.0000000000014 SCF= 38 Eeigen=-6456.5443625976977 (Hartree) NormRD= 0.0000000000013 SCF= 39 Eeigen=-6456.5443636326245 (Hartree) NormRD= 0.0000000000013 SCF= 40 Eeigen=-6456.5443646400281 (Hartree) NormRD= 0.0000000000012 SCF= 41 Eeigen=-6456.5443656205807 (Hartree) NormRD= 0.0000000000012 SCF= 42 Eeigen=-6456.5443665751145 (Hartree) NormRD= 0.0000000000011 SCF= 43 Eeigen=-6456.5443674557337 (Hartree) NormRD= 0.0000000000009 SCF= 44 Eeigen=-6456.5443682652312 (Hartree) NormRD= 0.0000000000010 SCF= 45 Eeigen=-6456.5443691020255 (Hartree) NormRD= 0.0000000000008 SCF= 46 Eeigen=-6456.5443698698937 (Hartree) NormRD= 0.0000000000009 SCF= 47 Eeigen=-6456.5443706651804 (Hartree) NormRD= 0.0000000000007 SCF= 48 Eeigen=-6456.5443713937793 (Hartree) NormRD= 0.0000000000008 SCF= 49 Eeigen=-6456.5443721497886 (Hartree) NormRD= 0.0000000000007 SCF= 50 Eeigen=-6456.5443728411201 (Hartree) NormRD= 0.0000000000008 SCF= 51 Eeigen=-6456.5443735596591 (Hartree) NormRD= 0.0000000000006 SCF= 52 Eeigen=-6456.5443742155658 (Hartree) NormRD= 0.0000000000007 SCF= 53 Eeigen=-6456.5443748985917 (Hartree) NormRD= 0.0000000000006 SCF= 54 Eeigen=-6456.5443755208644 (Hartree) NormRD= 0.0000000000006 SCF= 55 Eeigen=-6456.5443761700844 (Hartree) NormRD= 0.0000000000005 SCF= 56 Eeigen=-6456.5443767603847 (Hartree) NormRD= 0.0000000000006 SCF= 57 Eeigen=-6456.5443773775387 (Hartree) NormRD= 0.0000000000005 SCF= 58 Eeigen=-6456.5443779375873 (Hartree) NormRD= 0.0000000000005 SCF= 59 Eeigen=-6456.5443785243933 (Hartree) NormRD= 0.0000000000004 SCF= 60 Eeigen=-6456.5443790555883 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1713.0513392413482 n= 2 l= 0 -280.0969227418914 n= 2 l= 1 -249.9946745079348 n= 3 l= 0 -61.5708656119845 n= 3 l= 1 -52.1494623229760 n= 3 l= 2 -39.3534180139727 n= 4 l= 0 -12.4157688700744 n= 4 l= 1 -9.3114708428970 n= 4 l= 2 -4.9444614143796 n= 4 l= 3 -0.2641955101179 n= 5 l= 0 -1.6845197649902 n= 5 l= 1 -0.9257454835664 n= 5 l= 2 -0.0753426621070 n= 6 l= 0 -0.1211565772738 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -6456.5443790555883 Ekin = 11217.4980216144995 EHart = 4038.0895308141803 Exc = -233.5585989956277 Eec = -25446.7131273367522 Etot = Ekin + EHart + Exc + Eec Etot = -10424.6841739036990 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -1.68453959077339 l mu 0 1 -0.12294853936592 l mu 0 2 -0.00779835453271 l mu 0 3 0.53250459785664 l mu 0 4 1.29500253513262 l mu 0 5 2.25063827905910 l mu 0 6 3.38149923261981 l mu 0 7 4.67069941584309 l mu 0 8 6.10101803403452 l mu 0 9 7.65927688372086 l mu 0 10 9.34583420995683 l mu 0 11 11.17514243671706 l mu 0 12 13.16307607243566 l mu 0 13 15.31675346899172 l mu 0 14 17.63606191163282 l mu 1 0 -0.92575445949430 l mu 1 1 -0.27397283601482 l mu 1 2 0.12343224891881 l mu 1 3 0.70131879817114 l mu 1 4 1.49123016339012 l mu 1 5 2.46756033890724 l mu 1 6 3.61536580247009 l mu 1 7 4.92280682665069 l mu 1 8 6.38364962930348 l mu 1 9 7.99737373893608 l mu 1 10 9.76807436552605 l mu 1 11 11.69979808362402 l mu 1 12 13.79326828711802 l mu 1 13 16.04714726941670 l mu 1 14 18.46054082187408 l mu 2 0 -0.07533704983483 l mu 2 1 -0.05154280923633 l mu 2 2 0.37950129733243 l mu 2 3 1.01604840491285 l mu 2 4 1.83776964558680 l mu 2 5 2.83032223321008 l mu 2 6 3.98792181285377 l mu 2 7 5.31100190511395 l mu 2 8 6.80477289062127 l mu 2 9 8.47111047512595 l mu 2 10 10.30657366470117 l mu 2 11 12.30595718340883 l mu 2 12 14.46601991397242 l mu 2 13 16.78702143598361 l mu 2 14 19.27099062495452 l mu 3 0 0.00988976487171 l mu 3 1 0.34285169635821 l mu 3 2 0.85185126408110 l mu 3 3 1.52860725832087 l mu 3 4 2.36985128229519 l mu 3 5 3.40514649319733 l mu 3 6 4.63929623392883 l mu 3 7 6.04842630023540 l mu 3 8 7.61778955857928 l mu 3 9 9.35369262380376 l mu 3 10 11.26028473977692 l mu 3 11 13.33151029485732 l mu 3 12 15.56540169278510 l mu 3 13 17.96420227936736 l mu 3 14 20.52642117383177 l mu 4 0 0.21945428087516 l mu 4 1 0.66777428812245 l mu 4 2 1.29926085683144 l mu 4 3 2.10238889672158 l mu 4 4 3.06422237902090 l mu 4 5 4.18531035259582 l mu 4 6 5.48456964406894 l mu 4 7 6.96916350364250 l mu 4 8 8.63071463157398 l mu 4 9 10.46383359578983 l mu 4 10 12.46739599672265 l mu 4 11 14.63881431125186 l mu 4 12 16.97529198676009 l mu 4 13 19.47502000391580 l mu 4 14 22.13628673324549 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15