***************************************************** ***************************************************** 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_opt11.dat, Ru11a_1.pao # # # Rufcc_opt11.dat, Ru11b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ru11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ru11.0p # 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 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 -805.4036077679134 n= 2 l= 0 -115.8029708744733 n= 2 l= 1 -103.7467009257583 n= 3 l= 0 -20.3931301126648 n= 3 l= 1 -16.4260352895496 n= 3 l= 2 -10.0321190720861 n= 4 l= 0 -2.8033403061582 n= 4 l= 1 -1.7044441101501 n= 4 l= 2 -0.1906524200344 n= 5 l= 0 -0.1550466685491 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2721.8799844048176 Ekin = 4697.6331800845228 EHart = 1847.9719971576578 Exc = -133.2082043577305 Eec = -10942.4556836146330 Etot = Ekin + EHart + Exc + Eec Etot = -4530.0587107301826 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.15504680591102 l mu 0 1 -0.34287749530214 l mu 0 2 -0.10547614245744 l mu 0 3 0.19240085164458 l mu 0 4 0.57594498395147 l mu 0 5 1.02581351962639 l mu 0 6 1.54962174943512 l mu 0 7 2.16818476036456 l mu 0 8 2.88426643025342 l mu 0 9 3.68811124927752 l mu 0 10 4.57216491842656 l mu 0 11 5.53642128103808 l mu 0 12 6.58515576830456 l mu 0 13 7.72057650801306 l mu 0 14 8.94122066232867 l mu 1 0 -1.70447769478391 l mu 1 1 -0.72994771231350 l mu 1 2 -0.27793154844177 l mu 1 3 -0.04286107201030 l mu 1 4 0.28568155769016 l mu 1 5 0.72425167380060 l mu 1 6 1.26493953883489 l mu 1 7 1.90321915001505 l mu 1 8 2.63596991164521 l mu 1 9 3.46075308071449 l mu 1 10 4.37552821272103 l mu 1 11 5.37853828057581 l mu 1 12 6.46827283893881 l mu 1 13 7.64348181644108 l mu 1 14 8.90321578897289 l mu 2 0 -0.19065316188418 l mu 2 1 -0.38533103386285 l mu 2 2 -0.14713394115085 l mu 2 3 0.10589837563483 l mu 2 4 0.46529365754619 l mu 2 5 0.92705992263725 l mu 2 6 1.48654846370246 l mu 2 7 2.14078079745458 l mu 2 8 2.88770815291970 l mu 2 9 3.72578778198311 l mu 2 10 4.65377877177485 l mu 2 11 5.67065767220042 l mu 2 12 6.77558692913760 l mu 2 13 7.96790585574658 l mu 2 14 9.24712599874694 l mu 3 0 -0.31411979825647 l mu 3 1 -0.13879171985954 l mu 3 2 0.05650000674983 l mu 3 3 0.34565827975812 l mu 3 4 0.73144436364070 l mu 3 5 1.21099219435282 l mu 3 6 1.78354390374891 l mu 3 7 2.44890060851742 l mu 3 8 3.20693038358279 l mu 3 9 4.05740866460254 l mu 3 10 4.99991482886418 l mu 3 11 6.03379161891078 l mu 3 12 7.15816113792046 l mu 3 13 8.37198012193896 l mu 3 14 9.67413197237689 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15