***************************************************** ***************************************************** 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 # # Co_opt.dat, Co8Sa_1.pao # # # Cofcc_opt.dat, Co8Sb_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Co8.0Sp Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Co8.0Sp # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 27 max.occupied.N 4 total.electron 27.0 valence.electron 15.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # 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 4 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 7 Blochl.projector.num 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.30 # 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 20 # 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 0.17 # 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 8.0 # 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 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -278.6721157350568 n= 2 l= 0 -32.8154187564009 n= 2 l= 1 -28.0860077868945 n= 3 l= 0 -3.5766145041819 n= 3 l= 1 -2.2323117623396 n= 3 l= 2 -0.1482687604939 n= 4 l= 0 -0.1531957355524 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -813.3775611061881 Ekin = 1411.9203790075028 EHart = 597.1889235379940 Exc = -59.5754706808611 Eec = -3342.5338306962853 Etot = Ekin + EHart + Exc + Eec Etot = -1392.9999988316497 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.15319737466597 l mu 0 1 0.16843043947153 l mu 0 2 0.63900874305355 l mu 0 3 1.29580244731800 l mu 0 4 2.10236171284872 l mu 0 5 3.02100654722507 l mu 0 6 4.05177677347363 l mu 0 7 5.23657302417564 l mu 0 8 6.59456598834866 l mu 0 9 8.11786276831440 l mu 0 10 9.80190220781865 l mu 0 11 11.64810624890986 l mu 0 12 13.65624911429358 l mu 0 13 15.82482506334973 l mu 0 14 18.15395596314394 l mu 1 0 -2.23231262063703 l mu 1 1 -0.00329396646360 l mu 1 2 0.28911282926255 l mu 1 3 0.78838146439892 l mu 1 4 1.48156848639062 l mu 1 5 2.36105291644229 l mu 1 6 3.41974678704830 l mu 1 7 4.65228194674556 l mu 1 8 6.05443636910646 l mu 1 9 7.62318645202606 l mu 1 10 9.35683027644244 l mu 1 11 11.25489773236875 l mu 1 12 13.31769630070675 l mu 1 13 15.54561229287170 l mu 1 14 17.93853054568372 l mu 2 0 -0.14826970777017 l mu 2 1 0.17200729201897 l mu 2 2 0.53964516075605 l mu 2 3 1.09847155442414 l mu 2 4 1.84428522415220 l mu 2 5 2.77812757294824 l mu 2 6 3.89778580974400 l mu 2 7 5.19772046737149 l mu 2 8 6.66988652381684 l mu 2 9 8.30558756532997 l mu 2 10 10.09871088265677 l mu 2 11 12.04891987489182 l mu 2 12 14.16151583420928 l mu 2 13 16.44283611737336 l mu 2 14 18.89536119203259 l mu 3 0 0.30386347615669 l mu 3 1 0.72270711478990 l mu 3 2 1.29264593141965 l mu 3 3 2.00928428550973 l mu 3 4 2.87420481592764 l mu 3 5 3.89474083582181 l mu 3 6 5.07986960776846 l mu 3 7 6.43698235146995 l mu 3 8 7.97004256014842 l mu 3 9 9.67941237292291 l mu 3 10 11.56273154491740 l mu 3 11 13.61627695432775 l mu 3 12 15.83637601184548 l mu 3 13 18.22051934212063 l mu 3 14 20.76778219985761 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15