***************************************************** ***************************************************** 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, C7.0opt2.pao # # # C_opt.dat, C7.0opt1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name C7.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile C7.0p # 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 7.0 # 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=-16.1842317653700 (Hartree) NormRD= 1.6976902269092 SCF= 2 Eeigen=-16.4967482042854 (Hartree) NormRD= 1.6073745704771 SCF= 3 Eeigen=-16.5695345231308 (Hartree) NormRD= 1.5353302041618 SCF= 4 Eeigen=-18.1716335955313 (Hartree) NormRD= 0.3858134944263 SCF= 5 Eeigen=-18.9555809507468 (Hartree) NormRD= 0.0514897262275 SCF= 6 Eeigen=-19.1511028577691 (Hartree) NormRD= 0.0044338158828 SCF= 7 Eeigen=-19.1996836043542 (Hartree) NormRD= 0.0002599725733 SCF= 8 Eeigen=-19.2148589269850 (Hartree) NormRD= 0.0000124046679 SCF= 9 Eeigen=-19.2183349684121 (Hartree) NormRD= 0.0000005769599 SCF= 10 Eeigen=-19.2190480572922 (Hartree) NormRD= 0.0000000298711 SCF= 11 Eeigen=-19.2191685195241 (Hartree) NormRD= 0.0000000015259 SCF= 12 Eeigen=-19.2191936712187 (Hartree) NormRD= 0.0000000000769 SCF= 13 Eeigen=-19.2191975173065 (Hartree) NormRD= 0.0000000000036 SCF= 14 Eeigen=-19.2191975908890 (Hartree) NormRD= 0.0000000000032 SCF= 15 Eeigen=-19.2191975920030 (Hartree) NormRD= 0.0000000000032 SCF= 16 Eeigen=-19.2191975931158 (Hartree) NormRD= 0.0000000000032 SCF= 17 Eeigen=-19.2191975942273 (Hartree) NormRD= 0.0000000000032 SCF= 18 Eeigen=-19.2191975953377 (Hartree) NormRD= 0.0000000000032 SCF= 19 Eeigen=-19.2191975964466 (Hartree) NormRD= 0.0000000000032 SCF= 20 Eeigen=-19.2191975975544 (Hartree) NormRD= 0.0000000000032 SCF= 21 Eeigen=-19.2191975986610 (Hartree) NormRD= 0.0000000000031 SCF= 22 Eeigen=-19.2191975997662 (Hartree) NormRD= 0.0000000000031 SCF= 23 Eeigen=-19.2191976008702 (Hartree) NormRD= 0.0000000000031 SCF= 24 Eeigen=-19.2191976019733 (Hartree) NormRD= 0.0000000000031 SCF= 25 Eeigen=-19.2191976030750 (Hartree) NormRD= 0.0000000000031 SCF= 26 Eeigen=-19.2191976041755 (Hartree) NormRD= 0.0000000000031 SCF= 27 Eeigen=-19.2191976052748 (Hartree) NormRD= 0.0000000000031 SCF= 28 Eeigen=-19.2191976063728 (Hartree) NormRD= 0.0000000000031 SCF= 29 Eeigen=-19.2191976074695 (Hartree) NormRD= 0.0000000000031 SCF= 30 Eeigen=-19.2191976085652 (Hartree) NormRD= 0.0000000000031 SCF= 31 Eeigen=-19.2191976096597 (Hartree) NormRD= 0.0000000000031 SCF= 32 Eeigen=-19.2191976107530 (Hartree) NormRD= 0.0000000000031 SCF= 33 Eeigen=-19.2191976118451 (Hartree) NormRD= 0.0000000000031 SCF= 34 Eeigen=-19.2191976129360 (Hartree) NormRD= 0.0000000000031 SCF= 35 Eeigen=-19.2191976140255 (Hartree) NormRD= 0.0000000000031 SCF= 36 Eeigen=-19.2191976151139 (Hartree) NormRD= 0.0000000000031 SCF= 37 Eeigen=-19.2191976162010 (Hartree) NormRD= 0.0000000000030 SCF= 38 Eeigen=-19.2191976172870 (Hartree) NormRD= 0.0000000000030 SCF= 39 Eeigen=-19.2191976183720 (Hartree) NormRD= 0.0000000000030 SCF= 40 Eeigen=-19.2191976194556 (Hartree) NormRD= 0.0000000000030 SCF= 41 Eeigen=-19.2191976205381 (Hartree) NormRD= 0.0000000000030 SCF= 42 Eeigen=-19.2191976216194 (Hartree) NormRD= 0.0000000000030 SCF= 43 Eeigen=-19.2191976226993 (Hartree) NormRD= 0.0000000000030 SCF= 44 Eeigen=-19.2191976237782 (Hartree) NormRD= 0.0000000000030 SCF= 45 Eeigen=-19.2191976248559 (Hartree) NormRD= 0.0000000000030 SCF= 46 Eeigen=-19.2191976259325 (Hartree) NormRD= 0.0000000000030 SCF= 47 Eeigen=-19.2191976270076 (Hartree) NormRD= 0.0000000000030 SCF= 48 Eeigen=-19.2191976280819 (Hartree) NormRD= 0.0000000000030 SCF= 49 Eeigen=-19.2191976291549 (Hartree) NormRD= 0.0000000000030 SCF= 50 Eeigen=-19.2191976302265 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -11.1729147499828 n= 2 l= 0 -0.7757428409596 n= 2 l= 1 -0.4541699116666 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -19.2191976302265 Ekin = 32.3568097216158 EHart = 14.4305744146508 Exc = -4.2719570243401 Eec = -74.9751855684584 Etot = Ekin + EHart + Exc + Eec Etot = -32.4597584565320 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.77574923524988 l mu 0 1 -0.02482026735970 l mu 0 2 0.46957171882848 l mu 0 3 1.21887239178591 l mu 0 4 2.20286864557866 l mu 0 5 3.40090063071103 l mu 0 6 4.79637152037880 l mu 0 7 6.38159105074561 l mu 0 8 8.16209118854386 l mu 0 9 10.15156785176390 l mu 0 10 12.35987459567249 l mu 0 11 14.78760805313112 l mu 0 12 17.42980909177216 l mu 0 13 20.28180633744008 l mu 0 14 23.34237165338717 l mu 1 0 -0.45417320194247 l mu 1 1 0.05505100713483 l mu 1 2 0.54406382747639 l mu 1 3 1.27473533131296 l mu 1 4 2.24146650042323 l mu 1 5 3.44099856869055 l mu 1 6 4.87069497381106 l mu 1 7 6.52743956212800 l mu 1 8 8.40651085470292 l mu 1 9 10.50240980485292 l mu 1 10 12.81052874477529 l mu 1 11 15.32870543291083 l mu 1 12 18.05759927336591 l mu 1 13 20.99940147904352 l mu 1 14 24.15579116374176 l mu 2 0 0.12465102196538 l mu 2 1 0.53693532122633 l mu 2 2 1.16535990554088 l mu 2 3 2.02085509013916 l mu 2 4 3.09906350160666 l mu 2 5 4.39906740802161 l mu 2 6 5.92115774696312 l mu 2 7 7.66539164502458 l mu 2 8 9.63152100957189 l mu 2 9 11.81855748253183 l mu 2 10 14.22463526856010 l mu 2 11 16.84736994445399 l mu 2 12 19.68451079044239 l mu 2 13 22.73453715101596 l mu 2 14 25.99687694414679 l mu 3 0 0.33502061709240 l mu 3 1 0.89368749512656 l mu 3 2 1.66289077063372 l mu 3 3 2.64576299706972 l mu 3 4 3.84647923501022 l mu 3 5 5.26495354591146 l mu 3 6 6.90159344980813 l mu 3 7 8.75659009976254 l mu 3 8 10.82963773248443 l mu 3 9 13.12012631756598 l mu 3 10 15.62729471115834 l mu 3 11 18.35030995312383 l mu 3 12 21.28832636585697 l mu 3 13 24.44054941365491 l mu 3 14 27.80630139829983 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15