***************************************************** ***************************************************** 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 # # Fe_opt.dat, Fe55a.pao # # # Febcc_opt.dat, a part of Fe55b.pao # *************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Fe5.5Hp Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Fe5.5Hp # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 26 max.occupied.N 4 total.electron 26.0 valence.electron 16.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # 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-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 1.30 # default=smalleset_cutoff_vps local.origin.ratio 2.20 # 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 90 # 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 0.05 # default=1.0 pcc.ratio.origin 8.00 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 5.5 # 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 -4.000 # default=-3.000 (Hartree) search.UpperE 65.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.66 # default=0.67 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-918.8717482874728 (Hartree) NormRD=1723.3456255842866 SCF= 2 Eeigen=-920.3967306395677 (Hartree) NormRD=1722.4954681120796 SCF= 3 Eeigen=-903.6791517230608 (Hartree) NormRD=660.0478322975241 SCF= 4 Eeigen=-800.6883945381835 (Hartree) NormRD=176.5792223247495 SCF= 5 Eeigen=-767.0390599620656 (Hartree) NormRD= 60.9116349138278 SCF= 6 Eeigen=-756.0002800466151 (Hartree) NormRD= 21.1014153454792 SCF= 7 Eeigen=-752.2346979108672 (Hartree) NormRD= 7.3408397052954 SCF= 8 Eeigen=-750.0331596223763 (Hartree) NormRD= 2.5739390519060 SCF= 9 Eeigen=-748.6847044295401 (Hartree) NormRD= 0.9075219837793 SCF= 10 Eeigen=-747.8568746038187 (Hartree) NormRD= 0.3210908796030 SCF= 11 Eeigen=-747.3497279538169 (Hartree) NormRD= 0.1138361556044 SCF= 12 Eeigen=-747.0410688660014 (Hartree) NormRD= 0.0404022705700 SCF= 13 Eeigen=-746.8542375335601 (Hartree) NormRD= 0.0143467833158 SCF= 14 Eeigen=-746.7417342458489 (Hartree) NormRD= 0.0050954468665 SCF= 15 Eeigen=-746.6742639003700 (Hartree) NormRD= 0.0018097148258 SCF= 16 Eeigen=-746.6339399253038 (Hartree) NormRD= 0.0006426876103 SCF= 17 Eeigen=-746.6099065865335 (Hartree) NormRD= 0.0002282111932 SCF= 18 Eeigen=-746.5956157652761 (Hartree) NormRD= 0.0000810252097 SCF= 19 Eeigen=-746.5871344968656 (Hartree) NormRD= 0.0000287644283 SCF= 20 Eeigen=-746.5821094396393 (Hartree) NormRD= 0.0000102106501 SCF= 21 Eeigen=-746.5791364777848 (Hartree) NormRD= 0.0000036242998 SCF= 22 Eeigen=-746.5773798893155 (Hartree) NormRD= 0.0000012864090 SCF= 23 Eeigen=-746.5763432482227 (Hartree) NormRD= 0.0000004565926 SCF= 24 Eeigen=-746.5757321742079 (Hartree) NormRD= 0.0000001620628 SCF= 25 Eeigen=-746.5753723499158 (Hartree) NormRD= 0.0000000575243 SCF= 26 Eeigen=-746.5751607159899 (Hartree) NormRD= 0.0000000204193 SCF= 27 Eeigen=-746.5750363661566 (Hartree) NormRD= 0.0000000072487 SCF= 28 Eeigen=-746.5749633889509 (Hartree) NormRD= 0.0000000025735 SCF= 29 Eeigen=-746.5749206115131 (Hartree) NormRD= 0.0000000009137 SCF= 30 Eeigen=-746.5748955665533 (Hartree) NormRD= 0.0000000003245 SCF= 31 Eeigen=-746.5748821867728 (Hartree) NormRD= 0.0000000001291 SCF= 32 Eeigen=-746.5748794963313 (Hartree) NormRD= 0.0000000001000 SCF= 33 Eeigen=-746.5748791919142 (Hartree) NormRD= 0.0000000000970 SCF= 34 Eeigen=-746.5748791619510 (Hartree) NormRD= 0.0000000000967 SCF= 35 Eeigen=-746.5748791424264 (Hartree) NormRD= 0.0000000000965 SCF= 36 Eeigen=-746.5748791229154 (Hartree) NormRD= 0.0000000000963 SCF= 37 Eeigen=-746.5748791034248 (Hartree) NormRD= 0.0000000000961 SCF= 38 Eeigen=-746.5748790839442 (Hartree) NormRD= 0.0000000000959 SCF= 39 Eeigen=-746.5748790644953 (Hartree) NormRD= 0.0000000000957 SCF= 40 Eeigen=-746.5748790450677 (Hartree) NormRD= 0.0000000000955 SCF= 41 Eeigen=-746.5748790256503 (Hartree) NormRD= 0.0000000000953 SCF= 42 Eeigen=-746.5748790062630 (Hartree) NormRD= 0.0000000000951 SCF= 43 Eeigen=-746.5748789868867 (Hartree) NormRD= 0.0000000000949 SCF= 44 Eeigen=-746.5748789675290 (Hartree) NormRD= 0.0000000000947 SCF= 45 Eeigen=-746.5748789482028 (Hartree) NormRD= 0.0000000000945 SCF= 46 Eeigen=-746.5748789288855 (Hartree) NormRD= 0.0000000000943 SCF= 47 Eeigen=-746.5748789096010 (Hartree) NormRD= 0.0000000000942 SCF= 48 Eeigen=-746.5748788903294 (Hartree) NormRD= 0.0000000000940 SCF= 49 Eeigen=-746.5748788710763 (Hartree) NormRD= 0.0000000000938 SCF= 50 Eeigen=-746.5748788518516 (Hartree) NormRD= 0.0000000000936 SCF= 51 Eeigen=-746.5748788326365 (Hartree) NormRD= 0.0000000000934 SCF= 52 Eeigen=-746.5748788134457 (Hartree) NormRD= 0.0000000000932 SCF= 53 Eeigen=-746.5748787942739 (Hartree) NormRD= 0.0000000000930 SCF= 54 Eeigen=-746.5748787751307 (Hartree) NormRD= 0.0000000000928 SCF= 55 Eeigen=-746.5748787559925 (Hartree) NormRD= 0.0000000000926 SCF= 56 Eeigen=-746.5748787368811 (Hartree) NormRD= 0.0000000000925 SCF= 57 Eeigen=-746.5748787177878 (Hartree) NormRD= 0.0000000000923 SCF= 58 Eeigen=-746.5748786987155 (Hartree) NormRD= 0.0000000000921 SCF= 59 Eeigen=-746.5748786796679 (Hartree) NormRD= 0.0000000000919 SCF= 60 Eeigen=-746.5748786606385 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -256.8805926391412 n= 2 l= 0 -29.9394066295942 n= 2 l= 1 -25.4937337471137 n= 3 l= 0 -3.2968440841374 n= 3 l= 1 -2.0530590886187 n= 3 l= 2 -0.1394739449099 n= 4 l= 0 -0.1025695323895 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -746.5748786606385 Ekin = 1288.6153355800691 EHart = 542.0894732376778 Exc = -55.7508413643008 Eec = -3047.2060725681335 Etot = Ekin + EHart + Exc + Eec Etot = -1272.2521051146875 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -3.29694791644972 l mu 0 1 -0.10453857086955 l mu 0 2 0.21493254317373 l mu 0 3 1.34068095024585 l mu 0 4 2.91509216139774 l mu 0 5 4.89302320772003 l mu 0 6 7.24599695706734 l mu 0 7 9.94933224962517 l mu 0 8 12.97871265230058 l mu 0 9 16.31497761396477 l mu 0 10 19.95281014929139 l mu 0 11 23.90526847596198 l mu 0 12 28.19553624905330 l mu 0 13 32.84167437478267 l mu 0 14 37.84909469204003 l mu 1 0 -2.05312499751395 l mu 1 1 -0.33009284129769 l mu 1 2 0.40703116170719 l mu 1 3 1.55994179750220 l mu 1 4 3.14736164155322 l mu 1 5 5.13278044131321 l mu 1 6 7.49743419262747 l mu 1 7 10.22883550590368 l mu 1 8 13.31763296851821 l mu 1 9 16.75764508204271 l mu 1 10 20.54605400639145 l mu 1 11 24.68271493397877 l mu 1 12 29.16882466077092 l mu 1 13 34.00556055252320 l mu 1 14 39.19319975231205 l mu 2 0 -0.13944949469123 l mu 2 1 0.00813905631000 l mu 2 2 0.75527668273858 l mu 2 3 1.92600986004309 l mu 2 4 3.50495416074307 l mu 2 5 5.47611203902085 l mu 2 6 7.83464169636445 l mu 2 7 10.57771360830451 l mu 2 8 13.70158778744651 l mu 2 9 17.20085016305196 l mu 2 10 21.06887897174374 l mu 2 11 25.29864513778349 l mu 2 12 29.88391353273494 l mu 2 13 34.82061378997484 l mu 2 14 40.10764692101772 l mu 3 0 0.33482205770844 l mu 3 1 1.12205921685301 l mu 3 2 2.23635125989212 l mu 3 3 3.71790184182303 l mu 3 4 5.59720529753345 l mu 3 5 7.88084737748133 l mu 3 6 10.55583818501863 l mu 3 7 13.60200546240998 l mu 3 8 17.00639323446028 l mu 3 9 20.76760901959904 l mu 3 10 24.88690918704058 l mu 3 11 29.36131651953229 l mu 3 12 34.18717781125421 l mu 3 13 39.36387871307029 l mu 3 14 44.89138509082618 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15