***************************************************** ***************************************************** 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 # # K_opt10.dat, K10a_1.pao # # # Kbcc_opt10.dat, K10b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name K10.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile K10.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 19 max.occupied.N 4 total.electron 19.0 valence.electron 9.0 # # 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 5 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 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 10.0 # 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 2200 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 0.2 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -129.3574088155319 n= 2 l= 0 -12.9675158628740 n= 2 l= 1 -10.2784946604619 n= 3 l= 0 -1.2845783657862 n= 3 l= 1 -0.6778595137351 n= 4 l= 0 -0.0730103670421 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -353.0301415006083 Ekin = 605.7618345422753 EHart = 258.7073574759398 Exc = -33.3514163905910 Eec = -1433.1401210045080 Etot = Ekin + EHart + Exc + Eec Etot = -602.0223453768839 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.28459513835755 l mu 0 1 -0.07344482283626 l mu 0 2 0.09150702652723 l mu 0 3 0.41059041590925 l mu 0 4 0.86490903780447 l mu 0 5 1.43806930481510 l mu 0 6 2.12416862409167 l mu 0 7 2.92014864954342 l mu 0 8 3.82235762134466 l mu 0 9 4.82470412176647 l mu 0 10 5.92278671173186 l mu 0 11 7.11359785865665 l mu 0 12 8.39493348022068 l mu 0 13 9.76803622472961 l mu 0 14 11.23715659461419 l mu 1 0 -0.67786316695822 l mu 1 1 -0.04764201408953 l mu 1 2 0.16837205119893 l mu 1 3 0.50396676720422 l mu 1 4 0.96604914092474 l mu 1 5 1.54439415073088 l mu 1 6 2.23224519120637 l mu 1 7 3.02750288177882 l mu 1 8 3.92964490609016 l mu 1 9 4.93619426730291 l mu 1 10 6.04642574336865 l mu 1 11 7.26113978350328 l mu 1 12 8.58003293350499 l mu 1 13 10.00269128988109 l mu 1 14 11.52890022409681 l mu 2 0 -0.03919023596388 l mu 2 1 0.08693718376580 l mu 2 2 0.33060086968992 l mu 2 3 0.69271020974305 l mu 2 4 1.16254496747914 l mu 2 5 1.74681778094905 l mu 2 6 2.44343899954128 l mu 2 7 3.25137653398321 l mu 2 8 4.17220218660669 l mu 2 9 5.20457469653862 l mu 2 10 6.34568473434982 l mu 2 11 7.59402614898669 l mu 2 12 8.94768191374619 l mu 2 13 10.40470061044905 l mu 2 14 11.96443543282802 l mu 3 0 0.13641792829002 l mu 3 1 0.40372585749113 l mu 3 2 0.79194350277798 l mu 3 3 1.29077538538337 l mu 3 4 1.89140306715810 l mu 3 5 2.56615168721561 l mu 3 6 3.31549409580799 l mu 3 7 4.17763069908525 l mu 3 8 5.16147419430236 l mu 3 9 6.25136185825796 l mu 3 10 7.44360184449384 l mu 3 11 8.74469906198095 l mu 3 12 10.15605806418489 l mu 3 13 11.67331967554420 l mu 3 14 13.29462389010853 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15