***************************************************** ***************************************************** 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 # # C2_opt.dat, C6.0opt2.pao # # # C_opt.dat, C6.0opt1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name C6.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile C6.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 6 max.ocupied.N 2 total.electron 5.5 valence.electron 4.0 # # parameters for solving 1D-differential equations # grid.xmin -7.5 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 2.8 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 9000 # 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 0.800 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 9 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudopotetial, cutoff (A.U.) # vps.type MBK # BHS|TM|MBK number.vps 3 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.40 # default=smallest_cutoff_vps local.origin.ratio 2.00 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -3.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 50 # 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 0.15 # default=1.0 pcc.ratio.origin 7.00 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 6.0 # 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 70.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.77 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-16.1786856889427 (Hartree) NormRD= 1.6932702166862 SCF= 2 Eeigen=-16.4916894444880 (Hartree) NormRD= 1.6036847566014 SCF= 3 Eeigen=-16.5634727665726 (Hartree) NormRD= 1.5317221636029 SCF= 4 Eeigen=-18.1408991856014 (Hartree) NormRD= 0.3836030279053 SCF= 5 Eeigen=-18.9354057136041 (Hartree) NormRD= 0.0504892366307 SCF= 6 Eeigen=-19.1354224008451 (Hartree) NormRD= 0.0043213690930 SCF= 7 Eeigen=-19.1838792425762 (Hartree) NormRD= 0.0002536116084 SCF= 8 Eeigen=-19.1988514002240 (Hartree) NormRD= 0.0000121113163 SCF= 9 Eeigen=-19.2023327191610 (Hartree) NormRD= 0.0000005631935 SCF= 10 Eeigen=-19.2030366117454 (Hartree) NormRD= 0.0000000291010 SCF= 11 Eeigen=-19.2031597523594 (Hartree) NormRD= 0.0000000014926 SCF= 12 Eeigen=-19.2031844735586 (Hartree) NormRD= 0.0000000000748 SCF= 13 Eeigen=-19.2031886219370 (Hartree) NormRD= 0.0000000000035 SCF= 14 Eeigen=-19.2031886905593 (Hartree) NormRD= 0.0000000000031 SCF= 15 Eeigen=-19.2031886916324 (Hartree) NormRD= 0.0000000000031 SCF= 16 Eeigen=-19.2031886927041 (Hartree) NormRD= 0.0000000000031 SCF= 17 Eeigen=-19.2031886937751 (Hartree) NormRD= 0.0000000000031 SCF= 18 Eeigen=-19.2031886948446 (Hartree) NormRD= 0.0000000000031 SCF= 19 Eeigen=-19.2031886959129 (Hartree) NormRD= 0.0000000000031 SCF= 20 Eeigen=-19.2031886969804 (Hartree) NormRD= 0.0000000000031 SCF= 21 Eeigen=-19.2031886980467 (Hartree) NormRD= 0.0000000000031 SCF= 22 Eeigen=-19.2031886991117 (Hartree) NormRD= 0.0000000000031 SCF= 23 Eeigen=-19.2031887001757 (Hartree) NormRD= 0.0000000000031 SCF= 24 Eeigen=-19.2031887012388 (Hartree) NormRD= 0.0000000000031 SCF= 25 Eeigen=-19.2031887023005 (Hartree) NormRD= 0.0000000000031 SCF= 26 Eeigen=-19.2031887033611 (Hartree) NormRD= 0.0000000000031 SCF= 27 Eeigen=-19.2031887044203 (Hartree) NormRD= 0.0000000000031 SCF= 28 Eeigen=-19.2031887054785 (Hartree) NormRD= 0.0000000000031 SCF= 29 Eeigen=-19.2031887065356 (Hartree) NormRD= 0.0000000000031 SCF= 30 Eeigen=-19.2031887075917 (Hartree) NormRD= 0.0000000000030 SCF= 31 Eeigen=-19.2031887086468 (Hartree) NormRD= 0.0000000000030 SCF= 32 Eeigen=-19.2031887097004 (Hartree) NormRD= 0.0000000000030 SCF= 33 Eeigen=-19.2031887107530 (Hartree) NormRD= 0.0000000000030 SCF= 34 Eeigen=-19.2031887118048 (Hartree) NormRD= 0.0000000000030 SCF= 35 Eeigen=-19.2031887128550 (Hartree) NormRD= 0.0000000000030 SCF= 36 Eeigen=-19.2031887139042 (Hartree) NormRD= 0.0000000000030 SCF= 37 Eeigen=-19.2031887149525 (Hartree) NormRD= 0.0000000000030 SCF= 38 Eeigen=-19.2031887159996 (Hartree) NormRD= 0.0000000000030 SCF= 39 Eeigen=-19.2031887170455 (Hartree) NormRD= 0.0000000000030 SCF= 40 Eeigen=-19.2031887180904 (Hartree) NormRD= 0.0000000000030 SCF= 41 Eeigen=-19.2031887191340 (Hartree) NormRD= 0.0000000000030 SCF= 42 Eeigen=-19.2031887201766 (Hartree) NormRD= 0.0000000000030 SCF= 43 Eeigen=-19.2031887212180 (Hartree) NormRD= 0.0000000000030 SCF= 44 Eeigen=-19.2031887222584 (Hartree) NormRD= 0.0000000000030 SCF= 45 Eeigen=-19.2031887232976 (Hartree) NormRD= 0.0000000000030 SCF= 46 Eeigen=-19.2031887243358 (Hartree) NormRD= 0.0000000000030 SCF= 47 Eeigen=-19.2031887253729 (Hartree) NormRD= 0.0000000000029 SCF= 48 Eeigen=-19.2031887264089 (Hartree) NormRD= 0.0000000000029 SCF= 49 Eeigen=-19.2031887274438 (Hartree) NormRD= 0.0000000000029 SCF= 50 Eeigen=-19.2031887284777 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -11.1691272788566 n= 2 l= 0 -0.7733695104616 n= 2 l= 1 -0.4513793946348 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -19.2031887284777 Ekin = 32.3676220622765 EHart = 14.4462834378378 Exc = -4.2747852284765 Eec = -74.9977091745342 Etot = Ekin + EHart + Exc + Eec Etot = -32.4585889028964 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.77337531405876 l mu 0 1 0.04015832475453 l mu 0 2 0.75187196193019 l mu 0 3 1.80531580459137 l mu 0 4 3.16311214721516 l mu 0 5 4.79134582262836 l mu 0 6 6.67464995737630 l mu 0 7 8.82557658875438 l mu 0 8 11.26927492155950 l mu 0 9 14.01683342789652 l mu 0 10 17.06219206210381 l mu 0 11 20.39597333008508 l mu 0 12 24.01547013352864 l mu 0 13 27.92396653012708 l mu 0 14 32.12441035796208 l mu 1 0 -0.45138274346253 l mu 1 1 0.13441287510398 l mu 1 2 0.82878280998431 l mu 1 3 1.85284490776492 l mu 1 4 3.20320120139879 l mu 1 5 4.87454909142713 l mu 1 6 6.86107505243300 l mu 1 7 9.15350162653524 l mu 1 8 11.74154065685232 l mu 1 9 14.61839206094950 l mu 1 10 17.78350145730001 l mu 1 11 21.24067144618004 l mu 1 12 24.99304578976091 l mu 1 13 29.04006099376745 l mu 1 14 33.37879159395540 l mu 2 0 0.19357135245977 l mu 2 1 0.76189346041327 l mu 2 2 1.63564173465832 l mu 2 3 2.82090481454711 l mu 2 4 4.31298284261908 l mu 2 5 6.11239157322888 l mu 2 6 8.21924035935678 l mu 2 7 10.63279351658707 l mu 2 8 13.35050192358142 l mu 2 9 16.36816232516114 l mu 2 10 19.68134446350565 l mu 2 11 23.28702695249340 l mu 2 12 27.18424530291887 l mu 2 13 31.37333383023660 l mu 2 14 35.85456564487492 l mu 3 0 0.47704261898443 l mu 3 1 1.24783265625097 l mu 3 2 2.30475443787036 l mu 3 3 3.66084934026888 l mu 3 4 5.31720342697972 l mu 3 5 7.27452792591016 l mu 3 6 9.53308635870107 l mu 3 7 12.09210999022257 l mu 3 8 14.95028760479531 l mu 3 9 18.10607561165691 l mu 3 10 21.55787071114158 l mu 3 11 25.30417215600533 l mu 3 12 29.34375380555529 l mu 3 13 33.67577443070829 l mu 3 14 38.29973854277393 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15