***************************************************** ***************************************************** 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 1 # # Ge_opt.dat, Ge9a_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ge9.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ge9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 32 max.occupied.N 4 total.electron 32.0 valence.electron 4.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # 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 0.600 # 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 6 Blochl.projector.num 3 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.00 # default=smallest_cutoff_vps local.origin.ratio 2.00 # 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 0.6 # 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 9.0 # 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 -402.5314836176706 n= 2 l= 0 -50.3748159872241 n= 2 l= 1 -44.0299323133983 n= 3 l= 0 -6.1827799911669 n= 3 l= 1 -4.2427459763083 n= 3 l= 2 -1.0722892205043 n= 4 l= 0 -0.4269352383639 n= 4 l= 1 -0.1391824512266 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1219.6693565145863 Ekin = 2139.0975483494713 EHart = 902.5306581642875 Exc = -79.6295376896507 Eec = -5060.5811601491296 Etot = Ekin + EHart + Exc + Eec Etot = -2098.5824913250217 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.42693727676803 l mu 0 1 0.03411545406263 l mu 0 2 0.34811049251510 l mu 0 3 0.82907345952076 l mu 0 4 1.45862972727279 l mu 0 5 2.22349028794024 l mu 0 6 3.10961734626553 l mu 0 7 4.10181819951767 l mu 0 8 5.19019771082234 l mu 0 9 6.38001916863648 l mu 0 10 7.68877602972275 l mu 0 11 9.12931019738047 l mu 0 12 10.70297479987443 l mu 0 13 12.40605009526747 l mu 0 14 14.23591855588602 l mu 1 0 -0.13918198368093 l mu 1 1 0.12074693827948 l mu 1 2 0.46809011255165 l mu 1 3 0.96773169690845 l mu 1 4 1.60904712709903 l mu 1 5 2.38156651496114 l mu 1 6 3.27691636381979 l mu 1 7 4.29136247003088 l mu 1 8 5.42704612736565 l mu 1 9 6.68874530412636 l mu 1 10 8.07908787264028 l mu 1 11 9.59733525369912 l mu 1 12 11.24160041336113 l mu 1 13 13.01112455872691 l mu 1 14 14.90657585137486 l mu 2 0 0.09923134043054 l mu 2 1 0.33396578174510 l mu 2 2 0.71730306921424 l mu 2 3 1.22629603330130 l mu 2 4 1.85025429277069 l mu 2 5 2.60654983023508 l mu 2 6 3.51441474685284 l mu 2 7 4.57050422041589 l mu 2 8 5.75996479778562 l mu 2 9 7.07281238975044 l mu 2 10 8.51037330014823 l mu 2 11 10.07839242679290 l mu 2 12 11.77748271849036 l mu 2 13 13.60406189631181 l mu 2 14 15.55660193071800 l mu 3 0 0.23033222607398 l mu 3 1 0.54626721992723 l mu 3 2 0.97968479868704 l mu 3 3 1.53607546832180 l mu 3 4 2.21406580033883 l mu 3 5 3.01386769333613 l mu 3 6 3.93797056834435 l mu 3 7 4.99073096520567 l mu 3 8 6.17654311984164 l mu 3 9 7.49831619190363 l mu 3 10 8.95711562200902 l mu 3 11 10.55251314131272 l mu 3 12 12.28309345724015 l mu 3 13 14.14692240029630 l mu 3 14 16.14198158718181 l mu 4 0 0.35998805098839 l mu 4 1 0.76379468393357 l mu 4 2 1.28618092409196 l mu 4 3 1.93726266271185 l mu 4 4 2.72080516206279 l mu 4 5 3.63721674534313 l mu 4 6 4.68400717329546 l mu 4 7 5.85902548413937 l mu 4 8 7.16332965497825 l mu 4 9 8.59931586830534 l mu 4 10 10.16683324706859 l mu 4 11 11.86316776899996 l mu 4 12 13.68626627653084 l mu 4 13 15.63615447090321 l mu 4 14 17.71340148146676 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15