***************************************************** ***************************************************** 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 # # Mg_opt.dat, Mg11b_1.pao # # # Mgfcc_opt.dat, Mg11b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Mg11.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Mg11.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 12 max.occupied.N 3 total.electron 12.0 valence.electron 8.0 # # parameters for solving 1D-differential equations # grid.xmin -8.5 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.5 # 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 0.800 # 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 1.20 # default=smallest_cutoff_vps local.origin.ratio 2.60 # 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 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 0.325 # default=1.0 pcc.ratio.origin 2.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 11.0 # 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 40.000 # 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=-109.0161820352785 (Hartree) NormRD= 0.0287784084001 SCF= 2 Eeigen=-109.5623113076992 (Hartree) NormRD= 0.0576121693468 SCF= 3 Eeigen=-109.5616108838144 (Hartree) NormRD= 0.0575069618408 SCF= 4 Eeigen=-109.1497808355957 (Hartree) NormRD= 0.0105277836356 SCF= 5 Eeigen=-109.0463589521196 (Hartree) NormRD= 0.0009871176351 SCF= 6 Eeigen=-109.0245704430039 (Hartree) NormRD= 0.0000550411156 SCF= 7 Eeigen=-109.0213461290336 (Hartree) NormRD= 0.0000020470416 SCF= 8 Eeigen=-109.0210666965583 (Hartree) NormRD= 0.0000000658116 SCF= 9 Eeigen=-109.0209988604141 (Hartree) NormRD= 0.0000000021558 SCF= 10 Eeigen=-109.0210099458500 (Hartree) NormRD= 0.0000000000762 SCF= 11 Eeigen=-109.0210047652154 (Hartree) NormRD= 0.0000000000026 SCF= 12 Eeigen=-109.0210050126282 (Hartree) NormRD= 0.0000000000023 SCF= 13 Eeigen=-109.0210050162799 (Hartree) NormRD= 0.0000000000023 SCF= 14 Eeigen=-109.0210050199261 (Hartree) NormRD= 0.0000000000023 SCF= 15 Eeigen=-109.0210050235659 (Hartree) NormRD= 0.0000000000023 SCF= 16 Eeigen=-109.0210050271986 (Hartree) NormRD= 0.0000000000023 SCF= 17 Eeigen=-109.0210050308264 (Hartree) NormRD= 0.0000000000023 SCF= 18 Eeigen=-109.0210050344477 (Hartree) NormRD= 0.0000000000023 SCF= 19 Eeigen=-109.0210050380634 (Hartree) NormRD= 0.0000000000023 SCF= 20 Eeigen=-109.0210050416737 (Hartree) NormRD= 0.0000000000023 SCF= 21 Eeigen=-109.0210050452770 (Hartree) NormRD= 0.0000000000023 SCF= 22 Eeigen=-109.0210050488752 (Hartree) NormRD= 0.0000000000023 SCF= 23 Eeigen=-109.0210050524670 (Hartree) NormRD= 0.0000000000023 SCF= 24 Eeigen=-109.0210050560520 (Hartree) NormRD= 0.0000000000023 SCF= 25 Eeigen=-109.0210050596320 (Hartree) NormRD= 0.0000000000023 SCF= 26 Eeigen=-109.0210050632062 (Hartree) NormRD= 0.0000000000023 SCF= 27 Eeigen=-109.0210050667737 (Hartree) NormRD= 0.0000000000023 SCF= 28 Eeigen=-109.0210050703355 (Hartree) NormRD= 0.0000000000023 SCF= 29 Eeigen=-109.0210050738924 (Hartree) NormRD= 0.0000000000022 SCF= 30 Eeigen=-109.0210050774431 (Hartree) NormRD= 0.0000000000022 SCF= 31 Eeigen=-109.0210050809882 (Hartree) NormRD= 0.0000000000022 SCF= 32 Eeigen=-109.0210050845277 (Hartree) NormRD= 0.0000000000022 SCF= 33 Eeigen=-109.0210050880609 (Hartree) NormRD= 0.0000000000022 SCF= 34 Eeigen=-109.0210050915879 (Hartree) NormRD= 0.0000000000022 SCF= 35 Eeigen=-109.0210050951092 (Hartree) NormRD= 0.0000000000022 SCF= 36 Eeigen=-109.0210050986245 (Hartree) NormRD= 0.0000000000022 SCF= 37 Eeigen=-109.0210051021355 (Hartree) NormRD= 0.0000000000022 SCF= 38 Eeigen=-109.0210051056400 (Hartree) NormRD= 0.0000000000022 SCF= 39 Eeigen=-109.0210051091384 (Hartree) NormRD= 0.0000000000022 SCF= 40 Eeigen=-109.0210051126312 (Hartree) NormRD= 0.0000000000022 SCF= 41 Eeigen=-109.0210051161185 (Hartree) NormRD= 0.0000000000022 SCF= 42 Eeigen=-109.0210051195992 (Hartree) NormRD= 0.0000000000022 SCF= 43 Eeigen=-109.0210051230746 (Hartree) NormRD= 0.0000000000022 SCF= 44 Eeigen=-109.0210051265451 (Hartree) NormRD= 0.0000000000022 SCF= 45 Eeigen=-109.0210051300098 (Hartree) NormRD= 0.0000000000022 SCF= 46 Eeigen=-109.0210051334686 (Hartree) NormRD= 0.0000000000022 SCF= 47 Eeigen=-109.0210051369228 (Hartree) NormRD= 0.0000000000022 SCF= 48 Eeigen=-109.0210051403694 (Hartree) NormRD= 0.0000000000022 SCF= 49 Eeigen=-109.0210051438121 (Hartree) NormRD= 0.0000000000022 SCF= 50 Eeigen=-109.0210051472477 (Hartree) NormRD= 0.0000000000022 SCF= 51 Eeigen=-109.0210051506789 (Hartree) NormRD= 0.0000000000021 SCF= 52 Eeigen=-109.0210051541037 (Hartree) NormRD= 0.0000000000021 SCF= 53 Eeigen=-109.0210051575229 (Hartree) NormRD= 0.0000000000021 SCF= 54 Eeigen=-109.0210051609368 (Hartree) NormRD= 0.0000000000021 SCF= 55 Eeigen=-109.0210051643443 (Hartree) NormRD= 0.0000000000021 SCF= 56 Eeigen=-109.0210051677471 (Hartree) NormRD= 0.0000000000021 SCF= 57 Eeigen=-109.0210051711435 (Hartree) NormRD= 0.0000000000021 SCF= 58 Eeigen=-109.0210051745354 (Hartree) NormRD= 0.0000000000021 SCF= 59 Eeigen=-109.0210051779218 (Hartree) NormRD= 0.0000000000021 SCF= 60 Eeigen=-109.0210051813018 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -46.2695359029262 n= 2 l= 0 -2.9321889425633 n= 2 l= 1 -1.7121681593930 n= 3 l= 0 -0.1722732669825 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -109.0210051813018 Ekin = 200.4571188285584 EHart = 95.9406589201445 Exc = -16.3220021948859 Eec = -480.3385867944489 Etot = Ekin + EHart + Exc + Eec Etot = -200.2628112406319 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.17227360637201 l mu 0 1 0.04457620757260 l mu 0 2 0.26631055789459 l mu 0 3 0.58764481498741 l mu 0 4 1.00131920458423 l mu 0 5 1.49682309492207 l mu 0 6 2.06449605724408 l mu 0 7 2.69960404631106 l mu 0 8 3.40682983674902 l mu 0 9 4.19622121740922 l mu 0 10 5.07363027789265 l mu 0 11 6.03866596788560 l mu 0 12 7.08883244158041 l mu 0 13 8.22270026856094 l mu 0 14 9.44035204381062 l mu 1 0 -1.71217439103875 l mu 1 1 -0.04398472577679 l mu 1 2 0.10853041969851 l mu 1 3 0.35012349934000 l mu 1 4 0.68817096703293 l mu 1 5 1.12100289322858 l mu 1 6 1.64721726165876 l mu 1 7 2.26571712029073 l mu 1 8 2.97610226956972 l mu 1 9 3.77790777696209 l mu 1 10 4.67029184514097 l mu 1 11 5.65215152890107 l mu 1 12 6.72235447116496 l mu 1 13 7.87993565363458 l mu 1 14 9.12415695918990 l mu 2 0 0.06545161696558 l mu 2 1 0.22088101410763 l mu 2 2 0.46911995092432 l mu 2 3 0.80340934729212 l mu 2 4 1.21837387414776 l mu 2 5 1.71606069013385 l mu 2 6 2.29868316562111 l mu 2 7 2.96782392924809 l mu 2 8 3.72357725433679 l mu 2 9 4.56508788678645 l mu 2 10 5.49177296328414 l mu 2 11 6.50391629916284 l mu 2 12 7.60238420164285 l mu 2 13 8.78792470092099 l mu 2 14 10.06071643383028 l mu 3 0 0.15387057801251 l mu 3 1 0.37066959530826 l mu 3 2 0.67342330077324 l mu 3 3 1.06977824671369 l mu 3 4 1.55763380524630 l mu 3 5 2.13607694798153 l mu 3 6 2.80396511230848 l mu 3 7 3.55850384420624 l mu 3 8 4.39588375725251 l mu 3 9 5.31269515486998 l mu 3 10 6.30769985660846 l mu 3 11 7.38265464281895 l mu 3 12 8.54089595935228 l mu 3 13 9.78481199216428 l mu 3 14 11.11463901643740 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15