***************************************************** ***************************************************** 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 3 # # Mn_opt.dat, Mn6.0opt1.pao # # # Mn2_opt.dat, a part of Mn6.0opt2.pao # # # MnO_opt.dat, a part of Mn6.0opt3.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Mn6.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Mn6.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 25 max.occupied.N 4 total.electron 25.0 valence.electron 15.0 # # 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 0.500 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-12 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 2 # default=0 local.cutoff 1.20 # default=smallest_cutoff_vps local.origin.ratio 2.20 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -3.0 # default=-3.0 (Hartree) log.deri.MaxE 3.0 # default= 2.0 (Hartree) log.deri.num 60 # 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 0.05 # 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 3000 # 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 -236.0804799376163 n= 2 l= 0 -27.2758037184064 n= 2 l= 1 -23.1041194531868 n= 3 l= 0 -3.1056222399978 n= 3 l= 1 -1.9574725686130 n= 3 l= 2 -0.2027146548806 n= 4 l= 0 -0.1393401508008 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -684.5856174988446 Ekin = 1171.8036576133475 EHart = 488.8007685185768 Exc = -51.9899172552752 Eec = -2766.7230570369434 Etot = Ekin + EHart + Exc + Eec Etot = -1158.1085481602943 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -3.10571749140238 l mu 0 1 -0.14103660220444 l mu 0 2 0.46108878634427 l mu 0 3 1.41410351908699 l mu 0 4 2.73655662329079 l mu 0 5 4.39540408744578 l mu 0 6 6.37116965440087 l mu 0 7 8.64666563641765 l mu 0 8 11.20502999119877 l mu 0 9 14.02975362756157 l mu 0 10 17.10881857016362 l mu 0 11 20.44065055590119 l mu 0 12 24.03609952453095 l mu 0 13 27.91248528279886 l mu 0 14 32.08383849713746 l mu 1 0 -1.95747888307586 l mu 1 1 0.03830242529216 l mu 1 2 0.64502597297829 l mu 1 3 1.62664219537657 l mu 1 4 2.96209475207845 l mu 1 5 4.62502607300802 l mu 1 6 6.60057198098858 l mu 1 7 8.87677859821820 l mu 1 8 11.44475859540220 l mu 1 9 14.29853012873158 l mu 1 10 17.43628956744414 l mu 1 11 20.86093624819240 l mu 1 12 24.57825266314141 l mu 1 13 28.59398441145721 l mu 1 14 32.91156205661619 l mu 2 0 -0.20265310878979 l mu 2 1 0.31780755317883 l mu 2 2 1.00473452386786 l mu 2 3 2.01848908926100 l mu 2 4 3.34782345582355 l mu 2 5 4.99058132484856 l mu 2 6 6.94648332895515 l mu 2 7 9.21470398728984 l mu 2 8 11.79561611331660 l mu 2 9 14.68901986995730 l mu 2 10 17.89361825794093 l mu 2 11 21.40731962221454 l mu 2 12 25.22724711791013 l mu 2 13 29.34988053803612 l mu 2 14 33.77152767008349 l mu 3 0 0.52357743522140 l mu 3 1 1.24175316864306 l mu 3 2 2.21696777320628 l mu 3 3 3.45584166152707 l mu 3 4 4.98201381009590 l mu 3 5 6.80987005727202 l mu 3 6 8.94786240154953 l mu 3 7 11.40192465291425 l mu 3 8 14.17344082277311 l mu 3 9 17.26018570098946 l mu 3 10 20.65751662523449 l mu 3 11 24.35949824466515 l mu 3 12 28.36069358501992 l mu 3 13 32.65767580448461 l mu 3 14 37.24933671746474 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15