***************************************************** ***************************************************** The numerical atomic orbitals were generated by the variational optimization with OpenMX, and a patch work with mpao. A set of contraction coefficients can be found below. ***************************************************** ***************************************************** number.optpao 4 # # three s-orbitals of Li12.0p.pao # # # two p-orbitals of Li12.0p.pao # # # Li2_opt.dat, a part of Li12.0opt2.pao # # # LiO_opt.dat, a part of Li12.0opt3.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Li12.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Li12.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 3 max.occupied.N 2 total.electron 3.0 valence.electron 3.0 # # parameters for solving 1D-differential equations # grid.xmin -7.8 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 2.8 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 50 # default=40 scf.Mixing.Type Simple # Simple|GR-Pulay scf.Init.Mixing.Weight 0.20 # 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-12 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 3 Blochl.projector.num 3 # 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 2.00 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.3 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 50 # 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 0.08 # default=1.0 pcc.ratio.origin 13.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 12.0 # 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 50.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen= -3.8432902227550 (Hartree) NormRD= 0.0003150157397 SCF= 2 Eeigen= -4.0148248676227 (Hartree) NormRD= 0.0028849887157 SCF= 3 Eeigen= -4.0147042037211 (Hartree) NormRD= 0.0028778900398 SCF= 4 Eeigen= -3.9654755434237 (Hartree) NormRD= 0.0007031509408 SCF= 5 Eeigen= -3.9315149065849 (Hartree) NormRD= 0.0000786041037 SCF= 6 Eeigen= -3.9175517609791 (Hartree) NormRD= 0.0000057100683 SCF= 7 Eeigen= -3.9132534571550 (Hartree) NormRD= 0.0000004975627 SCF= 8 Eeigen= -3.9118365210884 (Hartree) NormRD= 0.0000000539269 SCF= 9 Eeigen= -3.9113367649003 (Hartree) NormRD= 0.0000000071124 SCF= 10 Eeigen= -3.9111498793935 (Hartree) NormRD= 0.0000000010794 SCF= 11 Eeigen= -3.9110766632969 (Hartree) NormRD= 0.0000000001790 SCF= 12 Eeigen= -3.9110469470852 (Hartree) NormRD= 0.0000000000314 SCF= 13 Eeigen= -3.9110447302374 (Hartree) NormRD= 0.0000000000252 SCF= 14 Eeigen= -3.9110446678616 (Hartree) NormRD= 0.0000000000251 SCF= 15 Eeigen= -3.9110446494036 (Hartree) NormRD= 0.0000000000250 SCF= 16 Eeigen= -3.9110446309633 (Hartree) NormRD= 0.0000000000250 SCF= 17 Eeigen= -3.9110446125408 (Hartree) NormRD= 0.0000000000249 SCF= 18 Eeigen= -3.9110445941359 (Hartree) NormRD= 0.0000000000249 SCF= 19 Eeigen= -3.9110445757486 (Hartree) NormRD= 0.0000000000248 SCF= 20 Eeigen= -3.9110445573789 (Hartree) NormRD= 0.0000000000248 SCF= 21 Eeigen= -3.9110445390268 (Hartree) NormRD= 0.0000000000247 SCF= 22 Eeigen= -3.9110445206923 (Hartree) NormRD= 0.0000000000247 SCF= 23 Eeigen= -3.9110445023753 (Hartree) NormRD= 0.0000000000247 SCF= 24 Eeigen= -3.9110444840758 (Hartree) NormRD= 0.0000000000246 SCF= 25 Eeigen= -3.9110444657938 (Hartree) NormRD= 0.0000000000246 SCF= 26 Eeigen= -3.9110444475294 (Hartree) NormRD= 0.0000000000245 SCF= 27 Eeigen= -3.9110444292823 (Hartree) NormRD= 0.0000000000245 SCF= 28 Eeigen= -3.9110444110528 (Hartree) NormRD= 0.0000000000244 SCF= 29 Eeigen= -3.9110443928407 (Hartree) NormRD= 0.0000000000244 SCF= 30 Eeigen= -3.9110443746460 (Hartree) NormRD= 0.0000000000243 SCF= 31 Eeigen= -3.9110443564688 (Hartree) NormRD= 0.0000000000243 SCF= 32 Eeigen= -3.9110443383089 (Hartree) NormRD= 0.0000000000242 SCF= 33 Eeigen= -3.9110443201664 (Hartree) NormRD= 0.0000000000242 SCF= 34 Eeigen= -3.9110443020413 (Hartree) NormRD= 0.0000000000241 SCF= 35 Eeigen= -3.9110442839335 (Hartree) NormRD= 0.0000000000241 SCF= 36 Eeigen= -3.9110442658431 (Hartree) NormRD= 0.0000000000240 SCF= 37 Eeigen= -3.9110442477699 (Hartree) NormRD= 0.0000000000240 SCF= 38 Eeigen= -3.9110442297141 (Hartree) NormRD= 0.0000000000240 SCF= 39 Eeigen= -3.9110442116755 (Hartree) NormRD= 0.0000000000239 SCF= 40 Eeigen= -3.9110441936542 (Hartree) NormRD= 0.0000000000239 SCF= 41 Eeigen= -3.9110441756501 (Hartree) NormRD= 0.0000000000238 SCF= 42 Eeigen= -3.9110441576632 (Hartree) NormRD= 0.0000000000238 SCF= 43 Eeigen= -3.9110441396936 (Hartree) NormRD= 0.0000000000237 SCF= 44 Eeigen= -3.9110441217411 (Hartree) NormRD= 0.0000000000237 SCF= 45 Eeigen= -3.9110441038059 (Hartree) NormRD= 0.0000000000236 SCF= 46 Eeigen= -3.9110440858877 (Hartree) NormRD= 0.0000000000236 SCF= 47 Eeigen= -3.9110440679867 (Hartree) NormRD= 0.0000000000235 SCF= 48 Eeigen= -3.9110440501029 (Hartree) NormRD= 0.0000000000235 SCF= 49 Eeigen= -3.9110440322361 (Hartree) NormRD= 0.0000000000235 SCF= 50 Eeigen= -3.9110440143865 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1.9033321380327 n= 2 l= 0 -0.1043797383211 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3.9110440143865 Ekin = 7.4054567642586 EHart = 4.0372086762401 Exc = -1.7878039314307 Eec = -17.1064596489684 Etot = Ekin + EHart + Exc + Eec Etot = -7.4515981399003 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.90336821554509 l mu 0 1 -0.10416793413228 l mu 0 2 0.04629922192330 l mu 0 3 0.23416091070150 l mu 0 4 0.50267968602081 l mu 0 5 0.85006813491773 l mu 0 6 1.27372104527841 l mu 0 7 1.77256767684907 l mu 0 8 2.34624527446192 l mu 0 9 2.99429398156581 l mu 0 10 3.71593598708007 l mu 0 11 4.51017880186568 l mu 0 12 5.37611533800027 l mu 0 13 6.31329853911507 l mu 0 14 7.32191138281678 l mu 1 0 -0.03679051191713 l mu 1 1 0.08059635583287 l mu 1 2 0.26283753485377 l mu 1 3 0.51520025188883 l mu 1 4 0.84075709602264 l mu 1 5 1.23964290980119 l mu 1 6 1.71205263975167 l mu 1 7 2.25766003747635 l mu 1 8 2.87531768662915 l mu 1 9 3.56377761943149 l mu 1 10 4.32241287695173 l mu 1 11 5.15152723851750 l mu 1 12 6.05204036723034 l mu 1 13 7.02471882401066 l mu 1 14 8.06958225913841 l mu 2 0 0.05733524473624 l mu 2 1 0.20218446244356 l mu 2 2 0.42946571258035 l mu 2 3 0.73408893213988 l mu 2 4 1.11282369740643 l mu 2 5 1.56526747118597 l mu 2 6 2.09038984052510 l mu 2 7 2.68685526303599 l mu 2 8 3.35329761312017 l mu 2 9 4.08831872017064 l mu 2 10 4.89068486318121 l mu 2 11 5.75974555319751 l mu 2 12 6.69595354041940 l mu 2 13 7.70107567189242 l mu 2 14 8.77761410826233 l mu 3 0 0.12628641384638 l mu 3 1 0.31283118005366 l mu 3 2 0.57403633220493 l mu 3 3 0.91231453075258 l mu 3 4 1.32440829113252 l mu 3 5 1.80943999928400 l mu 3 6 2.36732602310874 l mu 3 7 2.99777650155049 l mu 3 8 3.70037259242743 l mu 3 9 4.47461272768252 l mu 3 10 5.31985091617200 l mu 3 11 6.23522634620802 l mu 3 12 7.21963502222314 l mu 3 13 8.27189969883202 l mu 3 14 9.39124195313152 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15