***************************************************** ***************************************************** 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 # # Dy_opt12.dat, Dy12a_1.pao # # # Dyfcc_opt12.dat, Dy12b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Dy12.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Dy12.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 66 max.occupied.N 6 total.electron 66.0 valence.electron 20.0 # # 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 12.0 # 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 ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1968.8205835821927 n= 2 l= 0 -327.8228916104315 n= 2 l= 1 -291.0267323549745 n= 3 l= 0 -72.9719818697714 n= 3 l= 1 -61.6628068174483 n= 3 l= 2 -47.0706869154789 n= 4 l= 0 -14.4306506223298 n= 4 l= 1 -10.7043229453777 n= 4 l= 2 -5.6168861247189 n= 4 l= 3 -0.1141676080933 n= 5 l= 0 -1.7930096062979 n= 5 l= 1 -0.9295539605278 n= 6 l= 0 -0.1364581759046 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -7485.9090538867349 Ekin = 13213.1430376401877 EHart = 4746.5989685038048 Exc = -261.3366443162014 Eec = -29852.5775014742103 Etot = Ekin + EHart + Exc + Eec Etot = -12154.1721396464200 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -1.79303364874198 l mu 0 1 -0.13766779447060 l mu 0 2 -0.13396801685025 l mu 0 3 0.06063927934829 l mu 0 4 0.34692540924802 l mu 0 5 0.72496630400845 l mu 0 6 1.18826228689786 l mu 0 7 1.73307721678383 l mu 0 8 2.35637407680944 l mu 0 9 3.05559617285504 l mu 0 10 3.82840271050440 l mu 0 11 4.67218391395718 l mu 0 12 5.58399581968101 l mu 0 13 6.56094685159190 l mu 0 14 7.60074293916195 l mu 1 0 -0.92956225658255 l mu 1 1 -0.28963644134170 l mu 1 2 -0.06946759085431 l mu 1 3 0.14219694745392 l mu 1 4 0.44655837542738 l mu 1 5 0.83987150747369 l mu 1 6 1.31670652202134 l mu 1 7 1.87375585944180 l mu 1 8 2.50832287805776 l mu 1 9 3.21805924910041 l mu 1 10 4.00111667774908 l mu 1 11 4.85590438337990 l mu 1 12 5.78090060856120 l mu 1 13 6.77486702971394 l mu 1 14 7.83718725283967 l mu 2 0 -0.50572446826095 l mu 2 1 -0.11286464919004 l mu 2 2 0.05142233666457 l mu 2 3 0.30235049323095 l mu 2 4 0.63808530333539 l mu 2 5 1.05467942812975 l mu 2 6 1.54994457788176 l mu 2 7 2.12200760392621 l mu 2 8 2.76932823806302 l mu 2 9 3.49040814296677 l mu 2 10 4.28418782594699 l mu 2 11 5.15034700149618 l mu 2 12 6.08894534090258 l mu 2 13 7.09998471123857 l mu 2 14 8.18331548232727 l mu 3 0 -0.11416772811877 l mu 3 1 -0.04495422323477 l mu 3 2 0.09742419772762 l mu 3 3 0.32704794287297 l mu 3 4 0.63760216684804 l mu 3 5 1.03246764593479 l mu 3 6 1.51256744520794 l mu 3 7 2.07611501691819 l mu 3 8 2.72046373891380 l mu 3 9 3.44218405093645 l mu 3 10 4.23737098424875 l mu 3 11 5.10192117053991 l mu 3 12 6.03230560473501 l mu 3 13 7.02735058605964 l mu 3 14 8.08974884881767 l mu 4 0 0.05523928205636 l mu 4 1 0.24249865797554 l mu 4 2 0.51003664443595 l mu 4 3 0.85535936910571 l mu 4 4 1.27382268892950 l mu 4 5 1.76583955352765 l mu 4 6 2.32976552311925 l mu 4 7 2.96231011348457 l mu 4 8 3.66128358304706 l mu 4 9 4.42795426590763 l mu 4 10 5.26610320197761 l mu 4 11 6.17843442104066 l mu 4 12 7.16523957096818 l mu 4 13 8.22600557715700 l mu 4 14 9.36089593847972 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15