***************************************************** ***************************************************** 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 # # Ta_opt7.dat, Ta7.0a.pao # # # Tabcc_opt7.dat, Ta7.0b.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ta7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ta7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 73 max.occupied.N 6 total.electron 73.0 valence.electron 13.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # 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 1000 # 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-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 5 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.80 # default=smallest_cutoff_vps local.origin.ratio 2.21 # 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 0.6 # default=1.0 pcc.ratio.origin 10.0 # 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 50.000 # default=20.000 (Hartree) num.of.partition 4000 # 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 -2471.1314188118240 n= 2 l= 0 -424.4625027933457 n= 2 l= 1 -372.2307124147485 n= 3 l= 0 -97.2155630183072 n= 3 l= 1 -81.6625143816999 n= 3 l= 2 -63.4307804351300 n= 4 l= 0 -19.7926503061388 n= 4 l= 1 -14.6850968949283 n= 4 l= 2 -8.1243458643329 n= 4 l= 3 -0.8766526165840 n= 5 l= 0 -2.6441377747894 n= 5 l= 1 -1.4146807066841 n= 5 l= 2 -0.1039202229911 n= 6 l= 0 -0.1728139159897 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -9578.9323599249310 Ekin = 17306.1904835524510 EHart = 6114.7001886497983 Exc = -312.9132568482161 Eec = -38707.7563552851279 Etot = Ekin + EHart + Exc + Eec Etot = -15599.7789399310950 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.64417207362065 l mu 0 1 -0.17642740609472 l mu 0 2 -0.28299054074844 l mu 0 3 0.38010743544624 l mu 0 4 1.33723797556436 l mu 0 5 2.55499133452962 l mu 0 6 4.00792219197256 l mu 0 7 5.67320921474404 l mu 0 8 7.52934303082868 l mu 0 9 9.56177957266357 l mu 0 10 11.77199857289616 l mu 0 11 14.17674429459793 l mu 0 12 16.79310668917920 l mu 0 13 19.62739549400562 l mu 0 14 22.67786984713900 l mu 1 0 -1.41470107472770 l mu 1 1 -0.68626046578629 l mu 1 2 -0.11088426327317 l mu 1 3 0.60641065903500 l mu 1 4 1.61201690401282 l mu 1 5 2.87311451363957 l mu 1 6 4.37150088062293 l mu 1 7 6.09206504713157 l mu 1 8 8.02314216328991 l mu 1 9 10.15765036366666 l mu 1 10 12.49421099643843 l mu 1 11 15.03598130977865 l mu 1 12 17.78711649944598 l mu 1 13 20.74975189685900 l mu 1 14 23.92368717489023 l mu 2 0 -0.10391427936794 l mu 2 1 -0.32323331954425 l mu 2 2 0.20764454703452 l mu 2 3 1.00716123197985 l mu 2 4 2.06700142983731 l mu 2 5 3.36669945580685 l mu 2 6 4.89607758324415 l mu 2 7 6.64860591029891 l mu 2 8 8.62138052273173 l mu 2 9 10.81333993880598 l mu 2 10 13.22332010020940 l mu 2 11 15.84956006048235 l mu 2 12 18.69036917333465 l mu 2 13 21.74475557852636 l mu 2 14 25.01240468427057 l mu 3 0 -0.17272257552989 l mu 3 1 0.29052034346348 l mu 3 2 1.01137141389357 l mu 3 3 1.95108787785687 l mu 3 4 3.09737060881651 l mu 3 5 4.47771399246018 l mu 3 6 6.10700743368328 l mu 3 7 7.98085100844679 l mu 3 8 10.08568405092729 l mu 3 9 12.41172214105706 l mu 3 10 14.95927763308702 l mu 3 11 17.72621764728645 l mu 3 12 20.70506065174413 l mu 3 13 23.89267527232814 l mu 3 14 27.28940511772129 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15