***************************************************** ***************************************************** 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 # # Ga_opt.dat, Ga8a_1.pao # # # Gabcc_opt.dat, Ga8b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ga8.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ga8.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 31 max.occupied.N 4 total.electron 31.0 valence.electron 13.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # 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 500 # default=2000 # # SCF # scf.maxIter 50 # 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 0.700 # 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 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 2.30 # 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 20 # 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 0.5 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 8.0 # 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=-1144.8397664796055 (Hartree) NormRD= 10.5847983229056 SCF= 2 Eeigen=-1130.3257998500562 (Hartree) NormRD= 17.6403038056954 SCF= 3 Eeigen=-1130.3282685113718 (Hartree) NormRD= 17.6207886480952 SCF= 4 Eeigen=-1125.9097316370701 (Hartree) NormRD= 1.5386349367733 SCF= 5 Eeigen=-1127.6158308927147 (Hartree) NormRD= 0.1424315499718 SCF= 6 Eeigen=-1125.2283734899881 (Hartree) NormRD= 0.0182631857895 SCF= 7 Eeigen=-1127.6300736730439 (Hartree) NormRD= 0.0121916306687 SCF= 8 Eeigen=-1124.9595981277596 (Hartree) NormRD= 0.0118230251672 SCF= 9 Eeigen=-1127.7816217505754 (Hartree) NormRD= 0.0132715506823 SCF= 10 Eeigen=-1126.3732915780472 (Hartree) NormRD= 0.0000227846262 SCF= 11 Eeigen=-1126.3174433471629 (Hartree) NormRD= 0.0000019324470 SCF= 12 Eeigen=-1126.3155402298073 (Hartree) NormRD= 0.0000007860840 SCF= 13 Eeigen=-1126.3156841137779 (Hartree) NormRD= 0.0000001170757 SCF= 14 Eeigen=-1126.3156097783806 (Hartree) NormRD= 0.0000000102871 SCF= 15 Eeigen=-1126.3158203183186 (Hartree) NormRD= 0.0000000009512 SCF= 16 Eeigen=-1126.3156434392276 (Hartree) NormRD= 0.0000000001329 SCF= 17 Eeigen=-1126.3158312778990 (Hartree) NormRD= 0.0000000000614 SCF= 18 Eeigen=-1126.3158076631435 (Hartree) NormRD= 0.0000000000361 SCF= 19 Eeigen=-1126.3158065911261 (Hartree) NormRD= 0.0000000000351 SCF= 20 Eeigen=-1126.3158063969461 (Hartree) NormRD= 0.0000000000350 SCF= 21 Eeigen=-1126.3158062033440 (Hartree) NormRD= 0.0000000000348 SCF= 22 Eeigen=-1126.3158060103021 (Hartree) NormRD= 0.0000000000346 SCF= 23 Eeigen=-1126.3158058178312 (Hartree) NormRD= 0.0000000000344 SCF= 24 Eeigen=-1126.3158056259233 (Hartree) NormRD= 0.0000000000343 SCF= 25 Eeigen=-1126.3158054345909 (Hartree) NormRD= 0.0000000000341 SCF= 26 Eeigen=-1126.3158052438146 (Hartree) NormRD= 0.0000000000339 SCF= 27 Eeigen=-1126.3158050535978 (Hartree) NormRD= 0.0000000000337 SCF= 28 Eeigen=-1126.3158048639552 (Hartree) NormRD= 0.0000000000336 SCF= 29 Eeigen=-1126.3158046748708 (Hartree) NormRD= 0.0000000000334 SCF= 30 Eeigen=-1126.3158044863419 (Hartree) NormRD= 0.0000000000332 SCF= 31 Eeigen=-1126.3158042983584 (Hartree) NormRD= 0.0000000000331 SCF= 32 Eeigen=-1126.3158041109270 (Hartree) NormRD= 0.0000000000329 SCF= 33 Eeigen=-1126.3158039240598 (Hartree) NormRD= 0.0000000000327 SCF= 34 Eeigen=-1126.3158037377316 (Hartree) NormRD= 0.0000000000326 SCF= 35 Eeigen=-1126.3158035519639 (Hartree) NormRD= 0.0000000000324 SCF= 36 Eeigen=-1126.3158033667364 (Hartree) NormRD= 0.0000000000322 SCF= 37 Eeigen=-1126.3158031820626 (Hartree) NormRD= 0.0000000000321 SCF= 38 Eeigen=-1126.3158029979290 (Hartree) NormRD= 0.0000000000319 SCF= 39 Eeigen=-1126.3158028143473 (Hartree) NormRD= 0.0000000000318 SCF= 40 Eeigen=-1126.3158026312976 (Hartree) NormRD= 0.0000000000316 SCF= 41 Eeigen=-1126.3158024487925 (Hartree) NormRD= 0.0000000000314 SCF= 42 Eeigen=-1126.3158022668185 (Hartree) NormRD= 0.0000000000313 SCF= 43 Eeigen=-1126.3158020853846 (Hartree) NormRD= 0.0000000000311 SCF= 44 Eeigen=-1126.3158019044834 (Hartree) NormRD= 0.0000000000310 SCF= 45 Eeigen=-1126.3158017241180 (Hartree) NormRD= 0.0000000000308 SCF= 46 Eeigen=-1126.3158015442841 (Hartree) NormRD= 0.0000000000307 SCF= 47 Eeigen=-1126.3158013649802 (Hartree) NormRD= 0.0000000000305 SCF= 48 Eeigen=-1126.3158011862149 (Hartree) NormRD= 0.0000000000303 SCF= 49 Eeigen=-1126.3158010079626 (Hartree) NormRD= 0.0000000000302 SCF= 50 Eeigen=-1126.3158008302491 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -375.6759070882715 n= 2 l= 0 -46.3457259367903 n= 2 l= 1 -40.3518861365657 n= 3 l= 0 -5.4250959728473 n= 3 l= 1 -3.6171640393603 n= 3 l= 2 -0.6893368598192 n= 4 l= 0 -0.3171857046480 n= 4 l= 1 -0.0803017713868 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1126.3158008302491 Ekin = 1978.9317584753478 EHart = 839.7940496140900 Exc = -75.5843589666012 Eec = -4686.8508148857936 Etot = Ekin + EHart + Exc + Eec Etot = -1943.7093657629571 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.31718714576933 l mu 0 1 0.09511809177138 l mu 0 2 0.52955175057204 l mu 0 3 1.16826704664995 l mu 0 4 1.98411061148627 l mu 0 5 2.95238435608120 l mu 0 6 4.04655229524757 l mu 0 7 5.25539420305086 l mu 0 8 6.59962039491153 l mu 0 9 8.10765407719007 l mu 0 10 9.78663745118678 l mu 0 11 11.63075833006791 l mu 0 12 13.63606127865940 l mu 0 13 15.80275158481224 l mu 0 14 18.13151172273474 l mu 1 0 -0.08030241787700 l mu 1 1 0.21064996928620 l mu 1 2 0.67679909839157 l mu 1 3 1.32916346899759 l mu 1 4 2.14570857380650 l mu 1 5 3.10833191640538 l mu 1 6 4.21560274861967 l mu 1 7 5.48370667239443 l mu 1 8 6.92478889992376 l mu 1 9 8.53552025223314 l mu 1 10 10.30652974811650 l mu 1 11 12.23364982433482 l mu 1 12 14.31976444539841 l mu 1 13 16.56864839154381 l mu 1 14 18.98019246364044 l mu 2 0 -0.68933863313099 l mu 2 1 0.14108996244985 l mu 2 2 0.47428058162522 l mu 2 3 1.01100689203598 l mu 2 4 1.74117605487049 l mu 2 5 2.66177947274611 l mu 2 6 3.76955209878398 l mu 2 7 5.05930185938978 l mu 2 8 6.52364674879668 l mu 2 9 8.15373301590866 l mu 2 10 9.94150197253891 l mu 2 11 11.88327097776203 l mu 2 12 13.98216222282694 l mu 2 13 16.24596211061633 l mu 2 14 18.68131037171073 l mu 3 0 0.29406851535964 l mu 3 1 0.70035264760922 l mu 3 2 1.26112382069051 l mu 3 3 1.97401205372922 l mu 3 4 2.83801416803347 l mu 3 5 3.85685593554974 l mu 3 6 5.03761874734517 l mu 3 7 6.38741807374973 l mu 3 8 7.91094290271504 l mu 3 9 9.60993594999248 l mu 3 10 11.48363745644391 l mu 3 11 13.52954241519891 l mu 3 12 15.74433998709781 l mu 3 13 18.12492948252419 l mu 3 14 20.66924353840791 l mu 4 0 0.45786144647845 l mu 4 1 0.97354767310839 l mu 4 2 1.64974831124310 l mu 4 3 2.49800352365629 l mu 4 4 3.52051598461485 l mu 4 5 4.70872629456170 l mu 4 6 6.04794837285856 l mu 4 7 7.53116218367778 l mu 4 8 9.16648274943303 l mu 4 9 10.96288597595424 l mu 4 10 12.91704310321864 l mu 4 11 15.02383933277132 l mu 4 12 17.28967150789794 l mu 4 13 19.72528597206489 l mu 4 14 22.33270984878496 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15