***************************************************** ***************************************************** 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, Ga9a_1.pao # # # Gabcc_opt.dat, Ga9b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Ga9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Ga9.0p # 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 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=-1144.8400876892531 (Hartree) NormRD= 10.5810434879021 SCF= 2 Eeigen=-1130.3258225807351 (Hartree) NormRD= 17.6378893556988 SCF= 3 Eeigen=-1130.3285452013026 (Hartree) NormRD= 17.6182417453096 SCF= 4 Eeigen=-1126.1241605946575 (Hartree) NormRD= 1.5393785641075 SCF= 5 Eeigen=-1127.7767258455335 (Hartree) NormRD= 0.1413683614422 SCF= 6 Eeigen=-1125.3845532259775 (Hartree) NormRD= 0.0187974104304 SCF= 7 Eeigen=-1127.7907859842705 (Hartree) NormRD= 0.0110264999862 SCF= 8 Eeigen=-1125.2123538772412 (Hartree) NormRD= 0.0109303805413 SCF= 9 Eeigen=-1127.9385544157835 (Hartree) NormRD= 0.0122778732668 SCF= 10 Eeigen=-1126.5785023236378 (Hartree) NormRD= 0.0000203841492 SCF= 11 Eeigen=-1126.5247192253958 (Hartree) NormRD= 0.0000014950146 SCF= 12 Eeigen=-1126.5229191796857 (Hartree) NormRD= 0.0000006182795 SCF= 13 Eeigen=-1126.5230473062154 (Hartree) NormRD= 0.0000000927891 SCF= 14 Eeigen=-1126.5230154440383 (Hartree) NormRD= 0.0000000081993 SCF= 15 Eeigen=-1126.5231794467109 (Hartree) NormRD= 0.0000000007505 SCF= 16 Eeigen=-1126.5230451404841 (Hartree) NormRD= 0.0000000000942 SCF= 17 Eeigen=-1126.5231573666510 (Hartree) NormRD= 0.0000000000241 SCF= 18 Eeigen=-1126.5231516912547 (Hartree) NormRD= 0.0000000000200 SCF= 19 Eeigen=-1126.5231515746045 (Hartree) NormRD= 0.0000000000200 SCF= 20 Eeigen=-1126.5231514769919 (Hartree) NormRD= 0.0000000000199 SCF= 21 Eeigen=-1126.5231513796673 (Hartree) NormRD= 0.0000000000198 SCF= 22 Eeigen=-1126.5231512826197 (Hartree) NormRD= 0.0000000000198 SCF= 23 Eeigen=-1126.5231511858653 (Hartree) NormRD= 0.0000000000197 SCF= 24 Eeigen=-1126.5231510894005 (Hartree) NormRD= 0.0000000000196 SCF= 25 Eeigen=-1126.5231509932200 (Hartree) NormRD= 0.0000000000196 SCF= 26 Eeigen=-1126.5231508973213 (Hartree) NormRD= 0.0000000000195 SCF= 27 Eeigen=-1126.5231508016986 (Hartree) NormRD= 0.0000000000194 SCF= 28 Eeigen=-1126.5231507063631 (Hartree) NormRD= 0.0000000000194 SCF= 29 Eeigen=-1126.5231506113082 (Hartree) NormRD= 0.0000000000193 SCF= 30 Eeigen=-1126.5231505165341 (Hartree) NormRD= 0.0000000000192 SCF= 31 Eeigen=-1126.5231504220417 (Hartree) NormRD= 0.0000000000192 SCF= 32 Eeigen=-1126.5231503278260 (Hartree) NormRD= 0.0000000000191 SCF= 33 Eeigen=-1126.5231502338897 (Hartree) NormRD= 0.0000000000190 SCF= 34 Eeigen=-1126.5231501402313 (Hartree) NormRD= 0.0000000000190 SCF= 35 Eeigen=-1126.5231500468508 (Hartree) NormRD= 0.0000000000189 SCF= 36 Eeigen=-1126.5231499537435 (Hartree) NormRD= 0.0000000000189 SCF= 37 Eeigen=-1126.5231498609230 (Hartree) NormRD= 0.0000000000188 SCF= 38 Eeigen=-1126.5231497683617 (Hartree) NormRD= 0.0000000000187 SCF= 39 Eeigen=-1126.5231496760769 (Hartree) NormRD= 0.0000000000187 SCF= 40 Eeigen=-1126.5231495840635 (Hartree) NormRD= 0.0000000000186 SCF= 41 Eeigen=-1126.5231494923207 (Hartree) NormRD= 0.0000000000185 SCF= 42 Eeigen=-1126.5231494008492 (Hartree) NormRD= 0.0000000000185 SCF= 43 Eeigen=-1126.5231493096476 (Hartree) NormRD= 0.0000000000184 SCF= 44 Eeigen=-1126.5231492187252 (Hartree) NormRD= 0.0000000000184 SCF= 45 Eeigen=-1126.5231491280688 (Hartree) NormRD= 0.0000000000183 SCF= 46 Eeigen=-1126.5231490376716 (Hartree) NormRD= 0.0000000000182 SCF= 47 Eeigen=-1126.5231489475486 (Hartree) NormRD= 0.0000000000182 SCF= 48 Eeigen=-1126.5231488576928 (Hartree) NormRD= 0.0000000000181 SCF= 49 Eeigen=-1126.5231487680953 (Hartree) NormRD= 0.0000000000181 SCF= 50 Eeigen=-1126.5231486787650 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -375.6819143020475 n= 2 l= 0 -46.3524601175608 n= 2 l= 1 -40.3587429582960 n= 3 l= 0 -5.4319420671678 n= 3 l= 1 -3.6240310114678 n= 3 l= 2 -0.6961510141086 n= 4 l= 0 -0.3224454200824 n= 4 l= 1 -0.0874709053794 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1126.5231486787650 Ekin = 1978.9069525269310 EHart = 839.5856986200004 Exc = -75.5755387757763 Eec = -4686.6278364653572 Etot = Ekin + EHart + Exc + Eec Etot = -1943.7107240942021 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.32244659641310 l mu 0 1 0.05257227494894 l mu 0 2 0.37934281930538 l mu 0 3 0.86947916510501 l mu 0 4 1.50509836600248 l mu 0 5 2.27220114894922 l mu 0 6 3.15466557024738 l mu 0 7 4.13654978941081 l mu 0 8 5.21267798162108 l mu 0 9 6.39664567045640 l mu 0 10 7.70742785502160 l mu 0 11 9.15214948508527 l mu 0 12 10.72807158612987 l mu 0 13 12.43152454637425 l mu 0 14 14.26150785135414 l mu 1 0 -0.08747060727217 l mu 1 1 0.14474114029525 l mu 1 2 0.50157421665072 l mu 1 3 1.00713347517773 l mu 1 4 1.64902131341863 l mu 1 5 2.41420969066481 l mu 1 6 3.29380316584125 l mu 1 7 4.28999465531175 l mu 1 8 5.41364486167687 l mu 1 9 6.67230025283352 l mu 1 10 8.06458191461619 l mu 1 11 9.58461239464098 l mu 1 12 11.22820176881222 l mu 1 13 12.99551169941822 l mu 1 14 14.88924764761046 l mu 2 0 -0.69615284884148 l mu 2 1 0.10778078061923 l mu 2 2 0.36246261936446 l mu 2 3 0.77376649062504 l mu 2 4 1.33573294141728 l mu 2 5 2.04558611928664 l mu 2 6 2.90167603050765 l mu 2 7 3.90173037825724 l mu 2 8 5.04242263009598 l mu 2 9 6.31925968405621 l mu 2 10 7.72690795715512 l mu 2 11 9.26017593172683 l mu 2 12 10.91567399344467 l mu 2 13 12.69344860494615 l mu 2 14 14.59710784861253 l mu 3 0 0.23090557190622 l mu 3 1 0.55256800408076 l mu 3 2 0.99446709474450 l mu 3 3 1.55834759155371 l mu 3 4 2.24219066222512 l mu 3 5 3.04627031198863 l mu 3 6 3.97361329861488 l mu 3 7 5.02880218564346 l mu 3 8 6.21620849906835 l mu 3 9 7.53882908479985 l mu 3 10 8.99802267130468 l mu 3 11 10.59370302030123 l mu 3 12 12.32468223400088 l mu 3 13 14.18909230587751 l mu 3 14 16.18486611568444 l mu 4 0 0.35948908261496 l mu 4 1 0.76613218955616 l mu 4 2 1.29499624490028 l mu 4 3 1.95555609481126 l mu 4 4 2.75207405773028 l mu 4 5 3.68367672606830 l mu 4 6 4.74384156926786 l mu 4 7 5.92346501635837 l mu 4 8 7.21785538092778 l mu 4 9 8.63109704257662 l mu 4 10 10.17007311751662 l mu 4 11 11.83543420073071 l mu 4 12 13.62281597848267 l mu 4 13 15.53142473068705 l mu 4 14 17.56715583513517 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15