***************************************************** ***************************************************** 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 # # Cu_opt.dat, Cu8.0opt1.pao # # # CuO_opt.dat, a part of Cu8.0opt2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Cu8.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Cu8.0p # default=null # # calculation type # eq.type sdirac # sch|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 29 max.occupied.N 4 total.electron 29.0 valence.electron 19.0 # # 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 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 0.700 # 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 7 Blochl.projector.num 3 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.00 # default=smallest_cutoff_vps local.origin.ratio 2.40 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.5 # 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 on # ON|OFF pcc.ratio 0.10 # default=1.0 pcc.ratio.origin 7.0 # 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 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 ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -325.2288639609077 n= 2 l= 0 -39.2274622982832 n= 2 l= 1 -33.8925975034778 n= 3 l= 0 -4.4015780212800 n= 3 l= 1 -2.8351709961523 n= 3 l= 2 -0.3449721261249 n= 4 l= 0 -0.2090511269235 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -961.6052709476929 Ekin = 1680.5473275884999 EHart = 712.8527111890171 Exc = -67.3846589519957 Eec = -3980.5528098078516 Etot = Ekin + EHart + Exc + Eec Etot = -1654.5374299823304 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -4.40178214953435 l mu 0 1 -0.21086897213811 l mu 0 2 0.13782464075269 l mu 0 3 0.59578764502160 l mu 0 4 1.25718856569933 l mu 0 5 2.11157513634101 l mu 0 6 3.15116791731685 l mu 0 7 4.37072254150993 l mu 0 8 5.76588867084848 l mu 0 9 7.33286089067204 l mu 0 10 9.06809310343735 l mu 0 11 10.96804068931181 l mu 0 12 13.02902043327292 l mu 0 13 15.24721134136743 l mu 0 14 17.61882723732085 l mu 1 0 -2.83528699101754 l mu 1 1 -0.02652733514920 l mu 1 2 0.25854845382352 l mu 1 3 0.74429934684525 l mu 1 4 1.42321122020514 l mu 1 5 2.29012210674942 l mu 1 6 3.33867426175485 l mu 1 7 4.56451263254885 l mu 1 8 5.96426097387769 l mu 1 9 7.53519435906917 l mu 1 10 9.27508414707032 l mu 1 11 11.18203349213667 l mu 1 12 13.25438285478828 l mu 1 13 15.49069066490972 l mu 1 14 17.88975899169593 l mu 2 0 -0.34497641802874 l mu 2 1 0.16055292900111 l mu 2 2 0.50811588914386 l mu 2 3 1.04355635243142 l mu 2 4 1.75635223058846 l mu 2 5 2.64513039261501 l mu 2 6 3.71030561079358 l mu 2 7 4.95212605608064 l mu 2 8 6.37037536348328 l mu 2 9 7.96416780728315 l mu 2 10 9.73204087609321 l mu 2 11 11.67201348058584 l mu 2 12 13.78166324479899 l mu 2 13 16.05830957338134 l mu 2 14 18.49932912171603 l mu 3 0 0.30427526779353 l mu 3 1 0.72004997458527 l mu 3 2 1.28737030445224 l mu 3 3 2.00451345007679 l mu 3 4 2.86884513111320 l mu 3 5 3.88392706040600 l mu 3 6 5.05508701191332 l mu 3 7 6.38772690812401 l mu 3 8 7.88643633859158 l mu 3 9 9.55480026175308 l mu 3 10 11.39514072756931 l mu 3 11 13.40838069479068 l mu 3 12 15.59419103502464 l mu 3 13 17.95130210275867 l mu 3 14 20.47785611306771 l mu 4 0 0.46627696853961 l mu 4 1 0.98933141232706 l mu 4 2 1.67391038645514 l mu 4 3 2.53902307786636 l mu 4 4 3.59057986687278 l mu 4 5 4.82264340960884 l mu 4 6 6.21464476516868 l mu 4 7 7.74044335211154 l mu 4 8 9.39197408176918 l mu 4 9 11.18889892107209 l mu 4 10 13.14312121865317 l mu 4 11 15.23838024589980 l mu 4 12 17.46569881500398 l mu 4 13 19.85065662087953 l mu 4 14 22.41898207075939 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15