***************************************************** ***************************************************** 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 # # Rh_opt11.dat, Rh11a_1.pao # # # Rhfcc_opt11.dat, Rh11b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Rh11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Rh11.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 45 max.occupied.N 5 total.electron 45.0 valence.electron 15.0 # # parameters for solving 1D-differential equations # grid.xmin -9.0 # 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 0.400 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # 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 1.60 # 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 0.25 # default=1.0 pcc.ratio.origin 5.5 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 11.0 # 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 3200 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 2.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -845.8190015027790 n= 2 l= 0 -122.6251601790870 n= 2 l= 1 -109.9315184260733 n= 3 l= 0 -21.9129148208521 n= 3 l= 1 -17.7344713707926 n= 3 l= 2 -11.0416488403068 n= 4 l= 0 -3.0281496088344 n= 4 l= 1 -1.8516131707151 n= 4 l= 2 -0.2178645108930 n= 5 l= 0 -0.1573533678242 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2876.1928278866271 Ekin = 4968.5482729285959 EHart = 1948.5141209482631 Exc = -138.3384909435403 Eec = -11562.0907645724164 Etot = Ekin + EHart + Exc + Eec Etot = -4783.3668616390978 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.15735391477391 l mu 0 1 -0.34583331208089 l mu 0 2 -0.10616914882436 l mu 0 3 0.19690049475447 l mu 0 4 0.59782182062187 l mu 0 5 1.07786577588120 l mu 0 6 1.62594640499256 l mu 0 7 2.24626736011492 l mu 0 8 2.95103908592750 l mu 0 9 3.74512309776662 l mu 0 10 4.62612771001902 l mu 0 11 5.59164227727314 l mu 0 12 6.64154891419496 l mu 0 13 7.77632265667164 l mu 0 14 8.99567695151661 l mu 1 0 -1.85165119919050 l mu 1 1 -0.74351643103248 l mu 1 2 -0.28104115091669 l mu 1 3 -0.04731407933219 l mu 1 4 0.27794167217582 l mu 1 5 0.71323894325281 l mu 1 6 1.25071140606450 l mu 1 7 1.88586761799908 l mu 1 8 2.61563177350114 l mu 1 9 3.43761147596499 l mu 1 10 4.34980774924630 l mu 1 11 5.35049471264820 l mu 1 12 6.43817948187727 l mu 1 13 7.61161176976494 l mu 1 14 8.86982134581013 l mu 2 0 -0.21786617733933 l mu 2 1 -0.38583459458861 l mu 2 2 -0.14825300427645 l mu 2 3 0.10232043847116 l mu 2 4 0.45920598564291 l mu 2 5 0.91848029202250 l mu 2 6 1.47561092311404 l mu 2 7 2.12766109020798 l mu 2 8 2.87257826850914 l mu 2 9 3.70879071746011 l mu 2 10 4.63501617962954 l mu 2 11 5.65018553848016 l mu 2 12 6.75342412228835 l mu 2 13 7.94405549378025 l mu 2 14 9.22160292091025 l mu 3 0 -0.30524637511287 l mu 3 1 -0.13757767382157 l mu 3 2 0.05587306720605 l mu 3 3 0.34256684189717 l mu 3 4 0.72536635313530 l mu 3 5 1.20146896457659 l mu 3 6 1.76997966270094 l mu 3 7 2.43065269667972 l mu 3 8 3.18340230473854 l mu 3 9 4.02813060343352 l mu 3 10 4.96461673086444 l mu 3 11 5.99245621191545 l mu 3 12 7.11104698469789 l mu 3 13 8.31960750704141 l mu 3 14 9.61722204740924 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15