***************************************************** ***************************************************** 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 # # Zr_opt.dat, Zr9a_1.pao # # # Zrfcc_opt.dat, Zr9b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Zr9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Zr9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 40 max.occupied.N 5 total.electron 40.0 valence.electron 12.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.6 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 70 # 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 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-15 # 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 1.70 # default=smallest_cutoff_vps local.origin.ratio 2.50 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.5 # 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 0.1 # 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 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 50.000 # 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=-2861.4021378795715 (Hartree) NormRD=11178.7133953418816 SCF= 2 Eeigen=-2500.4068449606034 (Hartree) NormRD=10576.7761710505838 SCF= 3 Eeigen=-2495.9111387225380 (Hartree) NormRD=10166.1436573189822 SCF= 4 Eeigen=-2486.9739011482388 (Hartree) NormRD=2503.7432787194321 SCF= 5 Eeigen=-2176.9540936391513 (Hartree) NormRD=286.5426901010163 SCF= 6 Eeigen=-2151.2981731231525 (Hartree) NormRD= 19.4296072974483 SCF= 7 Eeigen=-2153.0956409372066 (Hartree) NormRD= 0.9282779808117 SCF= 8 Eeigen=-2150.1673397804352 (Hartree) NormRD= 0.0336597272071 SCF= 9 Eeigen=-2151.6125234945075 (Hartree) NormRD= 0.0020007779116 SCF= 10 Eeigen=-2150.5839232805206 (Hartree) NormRD= 0.0002402805232 SCF= 11 Eeigen=-2151.2733396618123 (Hartree) NormRD= 0.0001041691011 SCF= 12 Eeigen=-2150.8001861550256 (Hartree) NormRD= 0.0000451266617 SCF= 13 Eeigen=-2151.1261377867945 (Hartree) NormRD= 0.0000215070413 SCF= 14 Eeigen=-2150.9015522223053 (Hartree) NormRD= 0.0000101518591 SCF= 15 Eeigen=-2151.0565280614742 (Hartree) NormRD= 0.0000048306272 SCF= 16 Eeigen=-2150.9495882357123 (Hartree) NormRD= 0.0000022986509 SCF= 17 Eeigen=-2151.0233910900160 (Hartree) NormRD= 0.0000010947004 SCF= 18 Eeigen=-2150.9724509242146 (Hartree) NormRD= 0.0000005214218 SCF= 19 Eeigen=-2151.0076081841962 (Hartree) NormRD= 0.0000002483827 SCF= 20 Eeigen=-2150.9833415324906 (Hartree) NormRD= 0.0000001183239 SCF= 21 Eeigen=-2151.0000900721075 (Hartree) NormRD= 0.0000000563672 SCF= 22 Eeigen=-2150.9885298832087 (Hartree) NormRD= 0.0000000268526 SCF= 23 Eeigen=-2150.9965087134906 (Hartree) NormRD= 0.0000000127923 SCF= 24 Eeigen=-2150.9910015984210 (Hartree) NormRD= 0.0000000060941 SCF= 25 Eeigen=-2150.9948026429656 (Hartree) NormRD= 0.0000000029032 SCF= 26 Eeigen=-2150.9921791181687 (Hartree) NormRD= 0.0000000013830 SCF= 27 Eeigen=-2150.9939898925882 (Hartree) NormRD= 0.0000000006589 SCF= 28 Eeigen=-2150.9927400748188 (Hartree) NormRD= 0.0000000003139 SCF= 29 Eeigen=-2150.9933084283757 (Hartree) NormRD= 0.0000000000041 SCF= 30 Eeigen=-2150.9932881630721 (Hartree) NormRD= 0.0000000000017 SCF= 31 Eeigen=-2150.9932880836645 (Hartree) NormRD= 0.0000000000017 SCF= 32 Eeigen=-2150.9932880041356 (Hartree) NormRD= 0.0000000000017 SCF= 33 Eeigen=-2150.9932879247826 (Hartree) NormRD= 0.0000000000017 SCF= 34 Eeigen=-2150.9932878456088 (Hartree) NormRD= 0.0000000000017 SCF= 35 Eeigen=-2150.9932877665924 (Hartree) NormRD= 0.0000000000017 SCF= 36 Eeigen=-2150.9932876877469 (Hartree) NormRD= 0.0000000000017 SCF= 37 Eeigen=-2150.9932876090743 (Hartree) NormRD= 0.0000000000017 SCF= 38 Eeigen=-2150.9932875305626 (Hartree) NormRD= 0.0000000000017 SCF= 39 Eeigen=-2150.9932874522146 (Hartree) NormRD= 0.0000000000016 SCF= 40 Eeigen=-2150.9932873740318 (Hartree) NormRD= 0.0000000000016 SCF= 41 Eeigen=-2150.9932872960153 (Hartree) NormRD= 0.0000000000016 SCF= 42 Eeigen=-2150.9932872181589 (Hartree) NormRD= 0.0000000000016 SCF= 43 Eeigen=-2150.9932871404735 (Hartree) NormRD= 0.0000000000016 SCF= 44 Eeigen=-2150.9932870629468 (Hartree) NormRD= 0.0000000000016 SCF= 45 Eeigen=-2150.9932869855811 (Hartree) NormRD= 0.0000000000016 SCF= 46 Eeigen=-2150.9932869083796 (Hartree) NormRD= 0.0000000000016 SCF= 47 Eeigen=-2150.9932868313490 (Hartree) NormRD= 0.0000000000016 SCF= 48 Eeigen=-2150.9932867544840 (Hartree) NormRD= 0.0000000000016 SCF= 49 Eeigen=-2150.9932866777763 (Hartree) NormRD= 0.0000000000016 SCF= 50 Eeigen=-2150.9932866012268 (Hartree) NormRD= 0.0000000000016 SCF= 51 Eeigen=-2150.9932865248370 (Hartree) NormRD= 0.0000000000016 SCF= 52 Eeigen=-2150.9932864486132 (Hartree) NormRD= 0.0000000000016 SCF= 53 Eeigen=-2150.9932863725548 (Hartree) NormRD= 0.0000000000016 SCF= 54 Eeigen=-2150.9932862966530 (Hartree) NormRD= 0.0000000000015 SCF= 55 Eeigen=-2150.9932862209116 (Hartree) NormRD= 0.0000000000015 SCF= 56 Eeigen=-2150.9932861453294 (Hartree) NormRD= 0.0000000000015 SCF= 57 Eeigen=-2150.9932860699064 (Hartree) NormRD= 0.0000000000015 SCF= 58 Eeigen=-2150.9932859946493 (Hartree) NormRD= 0.0000000000015 SCF= 59 Eeigen=-2150.9932859195455 (Hartree) NormRD= 0.0000000000015 SCF= 60 Eeigen=-2150.9932858446064 (Hartree) NormRD= 0.0000000000015 SCF= 61 Eeigen=-2150.9932857698182 (Hartree) NormRD= 0.0000000000015 SCF= 62 Eeigen=-2150.9932856951864 (Hartree) NormRD= 0.0000000000015 SCF= 63 Eeigen=-2150.9932856207142 (Hartree) NormRD= 0.0000000000015 SCF= 64 Eeigen=-2150.9932855463971 (Hartree) NormRD= 0.0000000000015 SCF= 65 Eeigen=-2150.9932854722415 (Hartree) NormRD= 0.0000000000015 SCF= 66 Eeigen=-2150.9932853982491 (Hartree) NormRD= 0.0000000000015 SCF= 67 Eeigen=-2150.9932853244004 (Hartree) NormRD= 0.0000000000015 SCF= 68 Eeigen=-2150.9932852507209 (Hartree) NormRD= 0.0000000000015 SCF= 69 Eeigen=-2150.9932851771923 (Hartree) NormRD= 0.0000000000015 SCF= 70 Eeigen=-2150.9932851038175 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -654.4634139592390 n= 2 l= 0 -90.6761693936920 n= 2 l= 1 -80.8864510332073 n= 3 l= 0 -14.8530080849333 n= 3 l= 1 -11.6592489622082 n= 3 l= 2 -6.4089892162655 n= 4 l= 0 -1.9920991600469 n= 4 l= 1 -1.1834009002465 n= 4 l= 2 -0.1241461732263 n= 5 l= 0 -0.1555570124576 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2150.9932851038175 Ekin = 3706.6661244340648 EHart = 1480.9464494128188 Exc = -114.3901208251610 Eec = -8671.1505230560597 Etot = Ekin + EHart + Exc + Eec Etot = -3597.9280700343370 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.99212795839616 l mu 0 1 -0.15731175113777 l mu 0 2 0.13198098035120 l mu 0 3 0.53276928198874 l mu 0 4 1.10017538621544 l mu 0 5 1.81980161019168 l mu 0 6 2.68315241867691 l mu 0 7 3.68243012865342 l mu 0 8 4.80993920606230 l mu 0 9 6.05813445451410 l mu 0 10 7.41979663887127 l mu 0 11 8.88990414904696 l mu 0 12 10.46849305856653 l mu 0 13 12.16140289460213 l mu 0 14 13.97692564127708 l mu 1 0 -1.18341480971194 l mu 1 1 -0.03696486613628 l mu 1 2 0.23077671294395 l mu 1 3 0.66135356870673 l mu 1 4 1.24893590035663 l mu 1 5 1.98516562001343 l mu 1 6 2.86315614228327 l mu 1 7 3.87723788011736 l mu 1 8 5.02223668335376 l mu 1 9 6.29424841225120 l mu 1 10 7.69068674847945 l mu 1 11 9.21033546311076 l mu 1 12 10.85345406424330 l mu 1 13 12.62140079943506 l mu 1 14 14.51569426389925 l mu 2 0 -0.12413394047379 l mu 2 1 0.12934725827568 l mu 2 2 0.44654789012895 l mu 2 3 0.92363405419452 l mu 2 4 1.54232367796081 l mu 2 5 2.29898023171441 l mu 2 6 3.19041643512341 l mu 2 7 4.21468557241523 l mu 2 8 5.37034537321340 l mu 2 9 6.65718916105995 l mu 2 10 8.07602466821888 l mu 2 11 9.62749588957753 l mu 2 12 11.31134490360479 l mu 2 13 13.12647297084087 l mu 2 14 15.07132792765315 l mu 3 0 0.19852354621413 l mu 3 1 0.47825626875365 l mu 3 2 0.86324940375458 l mu 3 3 1.35193000425487 l mu 3 4 1.97052357204418 l mu 3 5 2.72495294386288 l mu 3 6 3.61381318544706 l mu 3 7 4.63745688686279 l mu 3 8 5.79709160838739 l mu 3 9 7.09333849921549 l mu 3 10 8.52664225087728 l mu 3 11 10.09709782254432 l mu 3 12 11.80405076051203 l mu 3 13 13.64620078432982 l mu 3 14 15.62193340541715 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15