***************************************************** ***************************************************** 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 3 # # Ca_opt.dat, Ca9a_1.pao # # # Cafcc_opt.dat, Ca9b_1.pao # # # CaO_opt.dat, Ca9c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ca9.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ca9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 20 max.occupied.N 4 total.electron 20.0 valence.electron 10.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # 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 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 7 # default=6 scf.criterion 1.0e-14 # 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 1.40 # default=smallest_cutoff_vps local.origin.ratio 2.20 # 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 0.06 # default=1.0 pcc.ratio.origin 8.0 # 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 60.000 # default=20.000 (Hartree) num.of.partition 2200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-403.9019711883545 (Hartree) NormRD= 0.9676900623023 SCF= 2 Eeigen=-404.4069052277594 (Hartree) NormRD= 1.1182594613041 SCF= 3 Eeigen=-404.4085618301201 (Hartree) NormRD= 1.1170086051183 SCF= 4 Eeigen=-404.3043005195434 (Hartree) NormRD= 0.0427586857898 SCF= 5 Eeigen=-403.9427974331736 (Hartree) NormRD= 0.0014955870224 SCF= 6 Eeigen=-404.0027500205613 (Hartree) NormRD= 0.0000626196495 SCF= 7 Eeigen=-403.9688542309034 (Hartree) NormRD= 0.0000021971229 SCF= 8 Eeigen=-403.9776253309494 (Hartree) NormRD= 0.0000001333738 SCF= 9 Eeigen=-403.9739134875738 (Hartree) NormRD= 0.0000000065628 SCF= 10 Eeigen=-403.9750217815994 (Hartree) NormRD= 0.0000000007321 SCF= 11 Eeigen=-403.9745946487457 (Hartree) NormRD= 0.0000000000646 SCF= 12 Eeigen=-403.9746934775764 (Hartree) NormRD= 0.0000000000008 SCF= 13 Eeigen=-403.9746934567825 (Hartree) NormRD= 0.0000000000007 SCF= 14 Eeigen=-403.9746934561708 (Hartree) NormRD= 0.0000000000007 SCF= 15 Eeigen=-403.9746934555586 (Hartree) NormRD= 0.0000000000007 SCF= 16 Eeigen=-403.9746934549431 (Hartree) NormRD= 0.0000000000007 SCF= 17 Eeigen=-403.9746934543265 (Hartree) NormRD= 0.0000000000007 SCF= 18 Eeigen=-403.9746934537084 (Hartree) NormRD= 0.0000000000007 SCF= 19 Eeigen=-403.9746934530872 (Hartree) NormRD= 0.0000000000007 SCF= 20 Eeigen=-403.9746934524711 (Hartree) NormRD= 0.0000000000007 SCF= 21 Eeigen=-403.9746934518475 (Hartree) NormRD= 0.0000000000007 SCF= 22 Eeigen=-403.9746934512247 (Hartree) NormRD= 0.0000000000007 SCF= 23 Eeigen=-403.9746934506014 (Hartree) NormRD= 0.0000000000007 SCF= 24 Eeigen=-403.9746934499776 (Hartree) NormRD= 0.0000000000007 SCF= 25 Eeigen=-403.9746934493482 (Hartree) NormRD= 0.0000000000007 SCF= 26 Eeigen=-403.9746934487225 (Hartree) NormRD= 0.0000000000007 SCF= 27 Eeigen=-403.9746934480899 (Hartree) NormRD= 0.0000000000007 SCF= 28 Eeigen=-403.9746934474564 (Hartree) NormRD= 0.0000000000007 SCF= 29 Eeigen=-403.9746934468192 (Hartree) NormRD= 0.0000000000007 SCF= 30 Eeigen=-403.9746934461863 (Hartree) NormRD= 0.0000000000007 SCF= 31 Eeigen=-403.9746934455516 (Hartree) NormRD= 0.0000000000007 SCF= 32 Eeigen=-403.9746934449117 (Hartree) NormRD= 0.0000000000007 SCF= 33 Eeigen=-403.9746934442667 (Hartree) NormRD= 0.0000000000007 SCF= 34 Eeigen=-403.9746934436210 (Hartree) NormRD= 0.0000000000007 SCF= 35 Eeigen=-403.9746934429751 (Hartree) NormRD= 0.0000000000007 SCF= 36 Eeigen=-403.9746934423311 (Hartree) NormRD= 0.0000000000007 SCF= 37 Eeigen=-403.9746934416863 (Hartree) NormRD= 0.0000000000007 SCF= 38 Eeigen=-403.9746934410422 (Hartree) NormRD= 0.0000000000007 SCF= 39 Eeigen=-403.9746934403952 (Hartree) NormRD= 0.0000000000007 SCF= 40 Eeigen=-403.9746934397461 (Hartree) NormRD= 0.0000000000007 SCF= 41 Eeigen=-403.9746934390968 (Hartree) NormRD= 0.0000000000007 SCF= 42 Eeigen=-403.9746934384437 (Hartree) NormRD= 0.0000000000007 SCF= 43 Eeigen=-403.9746934377906 (Hartree) NormRD= 0.0000000000007 SCF= 44 Eeigen=-403.9746934371355 (Hartree) NormRD= 0.0000000000007 SCF= 45 Eeigen=-403.9746934364784 (Hartree) NormRD= 0.0000000000007 SCF= 46 Eeigen=-403.9746934358200 (Hartree) NormRD= 0.0000000000007 SCF= 47 Eeigen=-403.9746934351620 (Hartree) NormRD= 0.0000000000007 SCF= 48 Eeigen=-403.9746934345039 (Hartree) NormRD= 0.0000000000007 SCF= 49 Eeigen=-403.9746934338464 (Hartree) NormRD= 0.0000000000007 SCF= 50 Eeigen=-403.9746934331812 (Hartree) NormRD= 0.0000000000007 SCF= 51 Eeigen=-403.9746934325146 (Hartree) NormRD= 0.0000000000007 SCF= 52 Eeigen=-403.9746934318525 (Hartree) NormRD= 0.0000000000007 SCF= 53 Eeigen=-403.9746934311894 (Hartree) NormRD= 0.0000000000007 SCF= 54 Eeigen=-403.9746934305250 (Hartree) NormRD= 0.0000000000007 SCF= 55 Eeigen=-403.9746934298533 (Hartree) NormRD= 0.0000000000007 SCF= 56 Eeigen=-403.9746934291846 (Hartree) NormRD= 0.0000000000006 SCF= 57 Eeigen=-403.9746934285114 (Hartree) NormRD= 0.0000000000006 SCF= 58 Eeigen=-403.9746934278351 (Hartree) NormRD= 0.0000000000006 SCF= 59 Eeigen=-403.9746934271625 (Hartree) NormRD= 0.0000000000006 SCF= 60 Eeigen=-403.9746934264878 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -145.0440782889413 n= 2 l= 0 -15.2055214978379 n= 2 l= 1 -12.2838244936677 n= 3 l= 0 -1.7151328975760 n= 3 l= 1 -1.0146608467078 n= 4 l= 0 -0.1271580077623 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -403.9746934264878 Ekin = 685.0824618108668 EHart = 286.7683744843943 Exc = -35.9845325706439 Eec = -1616.1173447637132 Etot = Ekin + EHart + Exc + Eec Etot = -680.2510410390960 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.71515316086679 l mu 0 1 -0.12840503182072 l mu 0 2 0.14657129538313 l mu 0 3 0.54404820587572 l mu 0 4 1.10423594338359 l mu 0 5 1.81254241414447 l mu 0 6 2.66102172815745 l mu 0 7 3.64050288012696 l mu 0 8 4.74407982482911 l mu 0 9 5.96678011364752 l mu 0 10 7.30385503103682 l mu 0 11 8.75364414411494 l mu 0 12 10.32065934918406 l mu 0 13 12.01208794973294 l mu 0 14 13.83290031677953 l mu 1 0 -1.01466399160185 l mu 1 1 -0.02998664025153 l mu 1 2 0.23632349172212 l mu 1 3 0.65564108524771 l mu 1 4 1.22625788137603 l mu 1 5 1.94024935631765 l mu 1 6 2.79275645920875 l mu 1 7 3.77810988927515 l mu 1 8 4.89339982146715 l mu 1 9 6.13910684208416 l mu 1 10 7.51519989507638 l mu 1 11 9.02036553348717 l mu 1 12 10.65400732466634 l mu 1 13 12.41608868129550 l mu 1 14 14.30594002306944 l mu 2 0 -0.05842497412970 l mu 2 1 0.12610324388124 l mu 2 2 0.42429199019078 l mu 2 3 0.87287514497167 l mu 2 4 1.45335697895542 l mu 2 5 2.16803849315076 l mu 2 6 3.02001366338039 l mu 2 7 4.00885083483604 l mu 2 8 5.13285934153068 l mu 2 9 6.39305186431598 l mu 2 10 7.79008670510547 l mu 2 11 9.32237415031027 l mu 2 12 10.98811019689987 l mu 2 13 12.78623794085528 l mu 2 14 14.71535357317752 l mu 3 0 0.20102353211427 l mu 3 1 0.50975912299680 l mu 3 2 0.94551129487485 l mu 3 3 1.49033325225842 l mu 3 4 2.15777330354938 l mu 3 5 2.95566128650370 l mu 3 6 3.88278045718730 l mu 3 7 4.93954319314789 l mu 3 8 6.12863461174333 l mu 3 9 7.44965971420895 l mu 3 10 8.90181050530094 l mu 3 11 10.48620698850300 l mu 3 12 12.20355241234545 l mu 3 13 14.05333357459390 l mu 3 14 16.03521234272549 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15