***************************************************** ***************************************************** 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 2 # # Sm_opt8.dat, Sm8a_1.pao # # # Smfcc_opt8.dat, Sm8b_1.pao # *************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Sm8.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Sm8.0p # 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 16.0 # # 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 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.90 # default=smallest_cutoff_vps local.origin.ratio 2.50 # 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 0.3 # 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=-7060.6603548194680 (Hartree) NormRD=72199.7250930178416 SCF= 2 Eeigen=-7025.4375266512543 (Hartree) NormRD=72927.1475824584486 SCF= 3 Eeigen=-7026.1821353273999 (Hartree) NormRD=72771.7661318698811 SCF= 4 Eeigen=-7240.5945693527901 (Hartree) NormRD=19264.8530517674517 SCF= 5 Eeigen=-6887.7826569018271 (Hartree) NormRD=2127.3740499514229 SCF= 6 Eeigen=-6721.4690506890684 (Hartree) NormRD=175.0654886334481 SCF= 7 Eeigen=-6614.0167422231480 (Hartree) NormRD=116.8554961183808 SCF= 8 Eeigen=-6405.7594951785004 (Hartree) NormRD= 23.3469585154923 SCF= 9 Eeigen=-6695.3026730739803 (Hartree) NormRD= 20.0358795167745 SCF= 10 Eeigen=-6345.4285367028915 (Hartree) NormRD= 19.3835370875842 SCF= 11 Eeigen=-6707.5324887993183 (Hartree) NormRD= 20.1821034943874 SCF= 12 Eeigen=-6524.0122036563844 (Hartree) NormRD= 1.2944063557880 SCF= 13 Eeigen=-6457.6328474572956 (Hartree) NormRD= 0.2594403534819 SCF= 14 Eeigen=-6443.2433242449142 (Hartree) NormRD= 0.0774675287993 SCF= 15 Eeigen=-6446.0875975874014 (Hartree) NormRD= 0.0102268262820 SCF= 16 Eeigen=-6439.5396012418305 (Hartree) NormRD= 0.0132089114059 SCF= 17 Eeigen=-6443.0532810758732 (Hartree) NormRD= 0.0001692793393 SCF= 18 Eeigen=-6442.7337753046177 (Hartree) NormRD= 0.0000467700577 SCF= 19 Eeigen=-6442.7274930306403 (Hartree) NormRD= 0.0000156008794 SCF= 20 Eeigen=-6442.6961832431662 (Hartree) NormRD= 0.0000022412691 SCF= 21 Eeigen=-6442.7106452632779 (Hartree) NormRD= 0.0000002991660 SCF= 22 Eeigen=-6442.6870990578964 (Hartree) NormRD= 0.0000002397837 SCF= 23 Eeigen=-6442.7207063337437 (Hartree) NormRD= 0.0000003906263 SCF= 24 Eeigen=-6442.7033887112511 (Hartree) NormRD= 0.0000000043765 SCF= 25 Eeigen=-6442.7017894771243 (Hartree) NormRD= 0.0000000006829 SCF= 26 Eeigen=-6442.7016981550778 (Hartree) NormRD= 0.0000000003323 SCF= 27 Eeigen=-6442.7017374812276 (Hartree) NormRD= 0.0000000002083 SCF= 28 Eeigen=-6442.7017459586677 (Hartree) NormRD= 0.0000000001806 SCF= 29 Eeigen=-6442.7017476755536 (Hartree) NormRD= 0.0000000001754 SCF= 30 Eeigen=-6442.7017479419728 (Hartree) NormRD= 0.0000000001747 SCF= 31 Eeigen=-6442.7017480086461 (Hartree) NormRD= 0.0000000001745 SCF= 32 Eeigen=-6442.7017481304183 (Hartree) NormRD= 0.0000000001739 SCF= 33 Eeigen=-6442.7017482096535 (Hartree) NormRD= 0.0000000001737 SCF= 34 Eeigen=-6442.7017482786714 (Hartree) NormRD= 0.0000000001735 SCF= 35 Eeigen=-6442.7017484032149 (Hartree) NormRD= 0.0000000001729 SCF= 36 Eeigen=-6442.7017484834596 (Hartree) NormRD= 0.0000000001727 SCF= 37 Eeigen=-6442.7017485529141 (Hartree) NormRD= 0.0000000001725 SCF= 38 Eeigen=-6442.7017486779050 (Hartree) NormRD= 0.0000000001719 SCF= 39 Eeigen=-6442.7017487583798 (Hartree) NormRD= 0.0000000001717 SCF= 40 Eeigen=-6442.7017488279034 (Hartree) NormRD= 0.0000000001715 SCF= 41 Eeigen=-6442.7017489530190 (Hartree) NormRD= 0.0000000001709 SCF= 42 Eeigen=-6442.7017490333883 (Hartree) NormRD= 0.0000000001707 SCF= 43 Eeigen=-6442.7017491029337 (Hartree) NormRD= 0.0000000001705 SCF= 44 Eeigen=-6442.7017492280693 (Hartree) NormRD= 0.0000000001699 SCF= 45 Eeigen=-6442.7017493085241 (Hartree) NormRD= 0.0000000001698 SCF= 46 Eeigen=-6442.7017493779213 (Hartree) NormRD= 0.0000000001696 SCF= 47 Eeigen=-6442.7017495030195 (Hartree) NormRD= 0.0000000001690 SCF= 48 Eeigen=-6442.7017495834170 (Hartree) NormRD= 0.0000000001688 SCF= 49 Eeigen=-6442.7017496528761 (Hartree) NormRD= 0.0000000001686 SCF= 50 Eeigen=-6442.7017497779443 (Hartree) NormRD= 0.0000000001680 SCF= 51 Eeigen=-6442.7017498582900 (Hartree) NormRD= 0.0000000001679 SCF= 52 Eeigen=-6442.7017499277090 (Hartree) NormRD= 0.0000000001676 SCF= 53 Eeigen=-6442.7017500527236 (Hartree) NormRD= 0.0000000001670 SCF= 54 Eeigen=-6442.7017501330147 (Hartree) NormRD= 0.0000000001669 SCF= 55 Eeigen=-6442.7017502024264 (Hartree) NormRD= 0.0000000001667 SCF= 56 Eeigen=-6442.7017503273119 (Hartree) NormRD= 0.0000000001661 SCF= 57 Eeigen=-6442.7017504076157 (Hartree) NormRD= 0.0000000001660 SCF= 58 Eeigen=-6442.7017504769219 (Hartree) NormRD= 0.0000000001657 SCF= 59 Eeigen=-6442.7017506018792 (Hartree) NormRD= 0.0000000001652 SCF= 60 Eeigen=-6442.7017506821430 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1712.8245778332966 n= 2 l= 0 -279.8505256310452 n= 2 l= 1 -249.7514288212236 n= 3 l= 0 -61.2929309745869 n= 3 l= 1 -51.8721972204069 n= 3 l= 2 -39.0791684756027 n= 4 l= 0 -12.1536555959571 n= 4 l= 1 -9.0551659699929 n= 4 l= 2 -4.6983803471983 n= 4 l= 3 -0.0605947226732 n= 5 l= 0 -1.5557101476679 n= 5 l= 1 -0.8218745556323 n= 6 l= 0 -0.1019471747259 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -6442.7017506821430 Ekin = 11217.4260405742480 EHart = 4052.1486733116026 Exc = -233.8991435012904 Eec = -25460.4649010457651 Etot = Ekin + EHart + Exc + Eec Etot = -10424.7893306612059 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -1.55572868704464 l mu 0 1 -0.10336093937830 l mu 0 2 0.00481971332687 l mu 0 3 0.54920902336690 l mu 0 4 1.31387737028062 l mu 0 5 2.26965645407951 l mu 0 6 3.39846461009592 l mu 0 7 4.68413496941730 l mu 0 8 6.10902459369198 l mu 0 9 7.66127148614104 l mu 0 10 9.34387501135262 l mu 0 11 11.17221724120814 l mu 0 12 13.16126866317742 l mu 0 13 15.31665172214804 l mu 0 14 17.63739211161840 l mu 1 0 -0.82188244416262 l mu 1 1 -0.25624448164299 l mu 1 2 0.13924255038960 l mu 1 3 0.72013385744366 l mu 1 4 1.51241631903006 l mu 1 5 2.48964336344305 l mu 1 6 3.63667091723125 l mu 1 7 4.94295105434338 l mu 1 8 6.40255679318711 l mu 1 9 8.01511150463312 l mu 1 10 9.78523654986354 l mu 1 11 11.71669249930805 l mu 1 12 13.80989174381178 l mu 1 13 16.06354851539601 l mu 1 14 18.47677151003035 l mu 2 0 -0.47790597090424 l mu 2 1 -0.03787463989877 l mu 2 2 0.40073216775549 l mu 2 3 1.03919040797815 l mu 2 4 1.86065798183249 l mu 2 5 2.85095749949620 l mu 2 6 4.00439319702554 l mu 2 7 5.32342460538626 l mu 2 8 6.81501958806233 l mu 2 9 8.48042462818999 l mu 2 10 10.31548023296191 l mu 2 11 12.31432684233341 l mu 2 12 14.47335331499741 l mu 2 13 16.79317133409047 l mu 2 14 19.27619250295167 l mu 3 0 -0.06059477779686 l mu 3 1 0.02264415556145 l mu 3 2 0.38354791182481 l mu 3 3 0.94668124152766 l mu 3 4 1.72770334891932 l mu 3 5 2.71045577329897 l mu 3 6 3.87679353774923 l mu 3 7 5.20678426865992 l mu 3 8 6.68614083069679 l mu 3 9 8.31900065994979 l mu 3 10 10.12606308264459 l mu 3 11 12.11997946961205 l mu 3 12 14.29576841182856 l mu 3 13 16.64218653068427 l mu 3 14 19.15321551666520 l mu 4 0 0.22208093371715 l mu 4 1 0.68302488240117 l mu 4 2 1.32675121297825 l mu 4 3 2.13033145436091 l mu 4 4 3.06526748062698 l mu 4 5 4.14817897869228 l mu 4 6 5.41667537513008 l mu 4 7 6.86404603102865 l mu 4 8 8.48022130672072 l mu 4 9 10.27441999677371 l mu 4 10 12.24558448403306 l mu 4 11 14.38504731729783 l mu 4 12 16.69099596056252 l mu 4 13 19.16233255349804 l mu 4 14 21.79701422968899 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15