***************************************************** ***************************************************** 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, Co6Ha_1.pao # # # Cofcc_opt.dat, Co6Hb_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Co6.0Hp Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Co6.0Hp # 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 17.0 # # 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 40 # 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 0.1 # 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 6.0 # 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 -278.6406186481045 n= 2 l= 0 -32.7830066842433 n= 2 l= 1 -28.0533589886287 n= 3 l= 0 -3.5440968639109 n= 3 l= 1 -2.1999208141295 n= 3 l= 2 -0.1175414630964 n= 4 l= 0 -0.1174734900132 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -812.5129284038505 Ekin = 1412.0631040535304 EHart = 598.0432666219687 Exc = -59.6118645730609 Eec = -3343.4729369615361 Etot = Ekin + EHart + Exc + Eec Etot = -1392.9784308590979 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -3.54415383517220 l mu 0 1 -0.12166429246455 l mu 0 2 0.45198272790605 l mu 0 3 1.38020383762651 l mu 0 4 2.66958705711445 l mu 0 5 4.28671423824257 l mu 0 6 6.20919120339538 l mu 0 7 8.41658959645408 l mu 0 8 10.89293224250428 l mu 0 9 13.63244891869790 l mu 0 10 16.64314339777151 l mu 0 11 19.94112735282847 l mu 0 12 23.53925028008919 l mu 0 13 27.44082800905355 l mu 0 14 31.64147178009822 l mu 1 0 -2.19995314725770 l mu 1 1 0.06445262553395 l mu 1 2 0.64707935546590 l mu 1 3 1.61000983564771 l mu 1 4 2.92449024303793 l mu 1 5 4.56654538939238 l mu 1 6 6.52317145083219 l mu 1 7 8.78503757730611 l mu 1 8 11.34604331960841 l mu 1 9 14.20300465768658 l mu 1 10 17.35513293473613 l mu 1 11 20.80286989878428 l mu 1 12 24.54653257691162 l mu 1 13 28.58549669219929 l mu 1 14 32.91823002856827 l mu 2 0 -0.11754261960153 l mu 2 1 0.34499879099395 l mu 2 2 1.03398977927840 l mu 2 3 2.05735672429546 l mu 2 4 3.41227371276761 l mu 2 5 5.10090576222584 l mu 2 6 7.12098250535372 l mu 2 7 9.46480324864804 l mu 2 8 12.12104308877383 l mu 2 9 15.07742779800263 l mu 2 10 18.32491791865667 l mu 2 11 21.86149884996650 l mu 2 12 25.69204625822043 l mu 2 13 29.82327136472711 l mu 2 14 34.25798940418226 l mu 3 0 0.55322350670330 l mu 3 1 1.29642276713223 l mu 3 2 2.29845080667999 l mu 3 3 3.56313775272607 l mu 3 4 5.11884925258878 l mu 3 5 6.99120098797058 l mu 3 6 9.19128940466274 l mu 3 7 11.71557017140435 l mu 3 8 14.55234767226284 l mu 3 9 17.69028509374703 l mu 3 10 21.12412943676329 l mu 3 11 24.85415387402330 l mu 3 12 28.88116321005823 l mu 3 13 33.20355343862387 l mu 3 14 37.81897304893144 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15