***************************************************** ***************************************************** 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 # # Ba_opt14.dat, Ba14a_1.pao # # # Babcc_opt14.dat, Ba14b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ba14.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ba14.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 56 max.occupied.N 6 total.electron 56.0 valence.electron 10.0 # # parameters for solving 1D-differential equations # grid.xmin -9.7 # 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 4 # default=6 scf.criterion 1.0e-13 # 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 1 # default=0 local.cutoff 2.40 # 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 0.15 # 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 14.0 # 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 PAO.potential.charge 0.5 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1367.4500726668475 n= 2 l= 0 -216.1364569559755 n= 2 l= 1 -193.8944564589061 n= 3 l= 0 -45.6263742472235 n= 3 l= 1 -38.4865618671948 n= 3 l= 2 -28.0890453696141 n= 4 l= 0 -8.9520240974898 n= 4 l= 1 -6.6471839872956 n= 4 l= 2 -3.2941569247096 n= 5 l= 0 -1.2355618398313 n= 5 l= 1 -0.6877527692079 n= 6 l= 0 -0.1180860613674 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -5031.1649051763334 Ekin = 8630.8726476386219 EHart = 3161.5588257339436 Exc = -196.5840717967973 Eec = -19729.7428571651071 Etot = Ekin + EHart + Exc + Eec Etot = -8133.8954555893388 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.23557040781369 l mu 0 1 -0.11936032587397 l mu 0 2 -0.04798487063313 l mu 0 3 0.09834078176015 l mu 0 4 0.31383759419667 l mu 0 5 0.59634275438617 l mu 0 6 0.94043419186960 l mu 0 7 1.34321511271955 l mu 0 8 1.80210966764191 l mu 0 9 2.31456818936626 l mu 0 10 2.87832436068211 l mu 0 11 3.49102551453270 l mu 0 12 4.15016220727814 l mu 0 13 4.85392381084248 l mu 0 14 5.60223944697391 l mu 1 0 -0.68775695886532 l mu 1 1 -0.14629622430085 l mu 1 2 -0.00381888199497 l mu 1 3 0.15860930278296 l mu 1 4 0.38712286822548 l mu 1 5 0.67998462175085 l mu 1 6 1.03337970578976 l mu 1 7 1.44463520737876 l mu 1 8 1.91161372306705 l mu 1 9 2.43216221393957 l mu 1 10 3.00464183883931 l mu 1 11 3.62806282872397 l mu 1 12 4.30174753242272 l mu 1 13 5.02536045265897 l mu 1 14 5.79916025950695 l mu 2 0 -0.25732956203841 l mu 2 1 -0.03468788281835 l mu 2 2 0.08741855874534 l mu 2 3 0.27814504182344 l mu 2 4 0.53149857139600 l mu 2 5 0.84293293033381 l mu 2 6 1.21097794971941 l mu 2 7 1.63399310597436 l mu 2 8 2.11086710284036 l mu 2 9 2.64079173088137 l mu 2 10 3.22328848046509 l mu 2 11 3.85864443007876 l mu 2 12 4.54742716429004 l mu 2 13 5.28967226660723 l mu 2 14 6.08478690363568 l mu 3 0 -0.45631106114250 l mu 3 1 0.00553594429585 l mu 3 2 0.11091989137403 l mu 3 3 0.28007580680387 l mu 3 4 0.50466523072467 l mu 3 5 0.78713592387190 l mu 3 6 1.13018826317277 l mu 3 7 1.53314152825888 l mu 3 8 1.99499265024227 l mu 3 9 2.51451881773945 l mu 3 10 3.09070484938925 l mu 3 11 3.72261527594888 l mu 3 12 4.40890844323322 l mu 3 13 5.14798271245671 l mu 3 14 5.93854039944337 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15