***************************************************** ***************************************************** 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 # # Ru_opt7.dat, Ru7a_1.pao # # # Rufcc_opt7.dat, Ru7b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ru7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ru7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 44 max.occupied.N 5 total.electron 44.0 valence.electron 14.0 # # 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 7.0 # 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 -805.3898422720342 n= 2 l= 0 -115.7835598928006 n= 2 l= 1 -103.7265794625181 n= 3 l= 0 -20.3731888479963 n= 3 l= 1 -16.4059721902042 n= 3 l= 2 -10.0120685323200 n= 4 l= 0 -2.7835230764628 n= 4 l= 1 -1.6847240425528 n= 4 l= 2 -0.1723085331904 n= 5 l= 0 -0.1332116646274 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2721.0239390703987 Ekin = 4697.7585463646201 EHart = 1848.8375781207474 Exc = -133.2437701304784 Eec = -10943.4105016050289 Etot = Ekin + EHart + Exc + Eec Etot = -4530.0581472501399 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.13321597808396 l mu 0 1 -0.25362692964649 l mu 0 2 0.33711187151735 l mu 0 3 1.06851979803844 l mu 0 4 1.97101889295774 l mu 0 5 3.13565004434114 l mu 0 6 4.51691256996766 l mu 0 7 6.09421360508333 l mu 0 8 7.88862194783676 l mu 0 9 9.89737520835787 l mu 0 10 12.11328431381895 l mu 0 11 14.54207952231275 l mu 0 12 17.18342580995005 l mu 0 13 20.03436906391577 l mu 0 14 23.09714974719989 l mu 1 0 -1.68475779579907 l mu 1 1 -0.71568387105628 l mu 1 2 -0.14553180649580 l mu 1 3 0.53483840773362 l mu 1 4 1.49899117204577 l mu 1 5 2.71788359671737 l mu 1 6 4.17556438184980 l mu 1 7 5.85972044479270 l mu 1 8 7.76091282301038 l mu 1 9 9.87290737855060 l mu 1 10 12.19314416888624 l mu 1 11 14.72227235841751 l mu 1 12 17.46249503695154 l mu 1 13 20.41562840028442 l mu 1 14 23.58206167825111 l mu 2 0 -0.17230924767598 l mu 2 1 -0.35779759779668 l mu 2 2 0.12586866578417 l mu 2 3 0.86921398131029 l mu 2 4 1.87609381820034 l mu 2 5 3.12891862036569 l mu 2 6 4.61809539118344 l mu 2 7 6.33663247318307 l mu 2 8 8.27954643235820 l mu 2 9 10.44374031261348 l mu 2 10 12.82765132955894 l mu 2 11 15.43042903936339 l mu 2 12 18.25106475539356 l mu 2 13 21.28811332563067 l mu 2 14 24.54011660271800 l mu 3 0 -0.29356804044846 l mu 3 1 0.01033864220749 l mu 3 2 0.54178424266720 l mu 3 3 1.32879209050274 l mu 3 4 2.36188232366467 l mu 3 5 3.64105614670302 l mu 3 6 5.16481145470511 l mu 3 7 6.92888404513918 l mu 3 8 8.92659741881992 l mu 3 9 11.15039736146980 l mu 3 10 13.59414294450384 l mu 3 11 16.25517195283385 l mu 3 12 19.13446997044049 l mu 3 13 22.23439085436944 l mu 3 14 25.55577884507824 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15