***************************************************** ***************************************************** 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 3 # # Ti_opt.dat, Ti9a_1.pao # # # Tifcc_opt.dat, Ti9b_1.pao # # # Ti2_opt.dat, Ti9c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ti9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ti9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 22 max.occupied.N 4 total.electron 22.0 valence.electron 12.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.3 # 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-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 7 Blochl.projector.num 3 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.20 # default=smallest_cutoff_vps local.origin.ratio 2.20 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -3.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 60 # 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 0.10 # 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 9.0 # 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 44.000 # default=20.000 (Hartree) num.of.partition 1200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-511.8126552931152 (Hartree) NormRD= 1.5016638038262 SCF= 2 Eeigen=-512.2389363885618 (Hartree) NormRD= 1.6759101037141 SCF= 3 Eeigen=-512.2349147013813 (Hartree) NormRD= 1.6741768621976 SCF= 4 Eeigen=-508.0558389182635 (Hartree) NormRD= 0.2560260547155 SCF= 5 Eeigen=-509.1195601181684 (Hartree) NormRD= 0.0411215154999 SCF= 6 Eeigen=-508.5703422092192 (Hartree) NormRD= 0.0060604607605 SCF= 7 Eeigen=-508.7471764802527 (Hartree) NormRD= 0.0009744490400 SCF= 8 Eeigen=-508.6676276490681 (Hartree) NormRD= 0.0001450622431 SCF= 9 Eeigen=-508.6964173164604 (Hartree) NormRD= 0.0000234047126 SCF= 10 Eeigen=-508.6846862574339 (Hartree) NormRD= 0.0000035159409 SCF= 11 Eeigen=-508.6893165062661 (Hartree) NormRD= 0.0000005684438 SCF= 12 Eeigen=-508.6875794844261 (Hartree) NormRD= 0.0000000860509 SCF= 13 Eeigen=-508.6883214438092 (Hartree) NormRD= 0.0000000139260 SCF= 14 Eeigen=-508.6880650207600 (Hartree) NormRD= 0.0000000021222 SCF= 15 Eeigen=-508.6881842084385 (Hartree) NormRD= 0.0000000003435 SCF= 16 Eeigen=-508.6881467440116 (Hartree) NormRD= 0.0000000000527 SCF= 17 Eeigen=-508.6881533713820 (Hartree) NormRD= 0.0000000000331 SCF= 18 Eeigen=-508.6881535672281 (Hartree) NormRD= 0.0000000000324 SCF= 19 Eeigen=-508.6881535848614 (Hartree) NormRD= 0.0000000000323 SCF= 20 Eeigen=-508.6881536024580 (Hartree) NormRD= 0.0000000000322 SCF= 21 Eeigen=-508.6881536200218 (Hartree) NormRD= 0.0000000000322 SCF= 22 Eeigen=-508.6881536375467 (Hartree) NormRD= 0.0000000000321 SCF= 23 Eeigen=-508.6881536550361 (Hartree) NormRD= 0.0000000000320 SCF= 24 Eeigen=-508.6881536724925 (Hartree) NormRD= 0.0000000000320 SCF= 25 Eeigen=-508.6881536899114 (Hartree) NormRD= 0.0000000000319 SCF= 26 Eeigen=-508.6881537072954 (Hartree) NormRD= 0.0000000000319 SCF= 27 Eeigen=-508.6881537246467 (Hartree) NormRD= 0.0000000000318 SCF= 28 Eeigen=-508.6881537419592 (Hartree) NormRD= 0.0000000000317 SCF= 29 Eeigen=-508.6881537592384 (Hartree) NormRD= 0.0000000000317 SCF= 30 Eeigen=-508.6881537764827 (Hartree) NormRD= 0.0000000000316 SCF= 31 Eeigen=-508.6881537936866 (Hartree) NormRD= 0.0000000000315 SCF= 32 Eeigen=-508.6881538108610 (Hartree) NormRD= 0.0000000000315 SCF= 33 Eeigen=-508.6881538280015 (Hartree) NormRD= 0.0000000000314 SCF= 34 Eeigen=-508.6881538451022 (Hartree) NormRD= 0.0000000000313 SCF= 35 Eeigen=-508.6881538621706 (Hartree) NormRD= 0.0000000000313 SCF= 36 Eeigen=-508.6881538792023 (Hartree) NormRD= 0.0000000000312 SCF= 37 Eeigen=-508.6881538962048 (Hartree) NormRD= 0.0000000000312 SCF= 38 Eeigen=-508.6881539131692 (Hartree) NormRD= 0.0000000000311 SCF= 39 Eeigen=-508.6881539301004 (Hartree) NormRD= 0.0000000000310 SCF= 40 Eeigen=-508.6881539469915 (Hartree) NormRD= 0.0000000000310 SCF= 41 Eeigen=-508.6881539638570 (Hartree) NormRD= 0.0000000000309 SCF= 42 Eeigen=-508.6881539806841 (Hartree) NormRD= 0.0000000000308 SCF= 43 Eeigen=-508.6881539974762 (Hartree) NormRD= 0.0000000000308 SCF= 44 Eeigen=-508.6881540142330 (Hartree) NormRD= 0.0000000000307 SCF= 45 Eeigen=-508.6881540309573 (Hartree) NormRD= 0.0000000000307 SCF= 46 Eeigen=-508.6881540476511 (Hartree) NormRD= 0.0000000000306 SCF= 47 Eeigen=-508.6881540643080 (Hartree) NormRD= 0.0000000000305 SCF= 48 Eeigen=-508.6881540809268 (Hartree) NormRD= 0.0000000000305 SCF= 49 Eeigen=-508.6881540975178 (Hartree) NormRD= 0.0000000000304 SCF= 50 Eeigen=-508.6881541140757 (Hartree) NormRD= 0.0000000000304 SCF= 51 Eeigen=-508.6881541306008 (Hartree) NormRD= 0.0000000000303 SCF= 52 Eeigen=-508.6881541470883 (Hartree) NormRD= 0.0000000000302 SCF= 53 Eeigen=-508.6881541635429 (Hartree) NormRD= 0.0000000000302 SCF= 54 Eeigen=-508.6881541799669 (Hartree) NormRD= 0.0000000000301 SCF= 55 Eeigen=-508.6881541963590 (Hartree) NormRD= 0.0000000000300 SCF= 56 Eeigen=-508.6881542127137 (Hartree) NormRD= 0.0000000000300 SCF= 57 Eeigen=-508.6881542290345 (Hartree) NormRD= 0.0000000000299 SCF= 58 Eeigen=-508.6881542453206 (Hartree) NormRD= 0.0000000000299 SCF= 59 Eeigen=-508.6881542615767 (Hartree) NormRD= 0.0000000000298 SCF= 60 Eeigen=-508.6881542778038 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -178.8201036650000 n= 2 l= 0 -19.7151138008579 n= 2 l= 1 -16.3152312023987 n= 3 l= 0 -2.2933169796478 n= 3 l= 1 -1.4206279875254 n= 3 l= 2 -0.1497787829972 n= 4 l= 0 -0.1581863406267 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -508.6881542778038 Ekin = 860.9957942911036 EHart = 357.0475591172001 Exc = -41.9307977182247 Eec = -2029.5869981803583 Etot = Ekin + EHart + Exc + Eec Etot = -853.4744424902792 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.29332604937800 l mu 0 1 -0.16476009347267 l mu 0 2 0.11607609827990 l mu 0 3 0.49265959884669 l mu 0 4 1.02781307053267 l mu 0 5 1.70780248722588 l mu 0 6 2.52304659820607 l mu 0 7 3.46550864832947 l mu 0 8 4.52976951354198 l mu 0 9 5.71521976988868 l mu 0 10 7.02519431447532 l mu 0 11 8.46397452365364 l mu 0 12 10.03429562195326 l mu 0 13 11.73651744269506 l mu 0 14 13.56898120935386 l mu 1 0 -1.42064039954488 l mu 1 1 -0.04020103570538 l mu 1 2 0.20979331983800 l mu 1 3 0.61453682507035 l mu 1 4 1.17100830884068 l mu 1 5 1.87346936853012 l mu 1 6 2.71640652060726 l mu 1 7 3.69567799720055 l mu 1 8 4.80755532885715 l mu 1 9 6.04966511558499 l mu 1 10 7.42097166418791 l mu 1 11 8.92106809652525 l mu 1 12 10.54973712805758 l mu 1 13 12.30695657625909 l mu 1 14 14.19281993526529 l mu 2 0 -0.14977504362279 l mu 2 1 0.11310285822619 l mu 2 2 0.39791871048279 l mu 2 3 0.83621981324157 l mu 2 4 1.41104870489405 l mu 2 5 2.12301135733262 l mu 2 6 2.97335380694882 l mu 2 7 3.96306467420478 l mu 2 8 5.09148427088204 l mu 2 9 6.35727576483126 l mu 2 10 7.75914873599983 l mu 2 11 9.29554117727035 l mu 2 12 10.96434599061713 l mu 2 13 12.76326996439006 l mu 2 14 14.69047429374650 l mu 3 0 0.21356656442559 l mu 3 1 0.52114567333250 l mu 3 2 0.95646063725700 l mu 3 3 1.50526336335107 l mu 3 4 2.17147784577030 l mu 3 5 2.96279472911432 l mu 3 6 3.88305605910696 l mu 3 7 4.93251794645837 l mu 3 8 6.11172133739144 l mu 3 9 7.42168112119194 l mu 3 10 8.86266804738362 l mu 3 11 10.43452178700729 l mu 3 12 12.13738798034783 l mu 3 13 13.97163350442245 l mu 3 14 15.93745439171987 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15