***************************************************** ***************************************************** 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, Mg9b_1.pao # # # Mgfcc_opt.dat, Mg9b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Mg9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Mg9.0p # 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 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 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=-109.0172143292518 (Hartree) NormRD= 0.0290693856554 SCF= 2 Eeigen=-109.5635053564474 (Hartree) NormRD= 0.0579283155676 SCF= 3 Eeigen=-109.5627378544186 (Hartree) NormRD= 0.0578223472596 SCF= 4 Eeigen=-109.1149046982263 (Hartree) NormRD= 0.0106127983188 SCF= 5 Eeigen=-108.9946058070304 (Hartree) NormRD= 0.0009973793418 SCF= 6 Eeigen=-108.9684011111339 (Hartree) NormRD= 0.0000557419573 SCF= 7 Eeigen=-108.9645582521543 (Hartree) NormRD= 0.0000020749519 SCF= 8 Eeigen=-108.9643442330392 (Hartree) NormRD= 0.0000000666406 SCF= 9 Eeigen=-108.9643009197700 (Hartree) NormRD= 0.0000000021788 SCF= 10 Eeigen=-108.9643274041708 (Hartree) NormRD= 0.0000000000784 SCF= 11 Eeigen=-108.9643234196502 (Hartree) NormRD= 0.0000000000028 SCF= 12 Eeigen=-108.9643238108112 (Hartree) NormRD= 0.0000000000024 SCF= 13 Eeigen=-108.9643238164410 (Hartree) NormRD= 0.0000000000024 SCF= 14 Eeigen=-108.9643238220596 (Hartree) NormRD= 0.0000000000024 SCF= 15 Eeigen=-108.9643238276707 (Hartree) NormRD= 0.0000000000024 SCF= 16 Eeigen=-108.9643238332731 (Hartree) NormRD= 0.0000000000024 SCF= 17 Eeigen=-108.9643238388665 (Hartree) NormRD= 0.0000000000024 SCF= 18 Eeigen=-108.9643238444515 (Hartree) NormRD= 0.0000000000024 SCF= 19 Eeigen=-108.9643238500280 (Hartree) NormRD= 0.0000000000024 SCF= 20 Eeigen=-108.9643238555950 (Hartree) NormRD= 0.0000000000024 SCF= 21 Eeigen=-108.9643238611532 (Hartree) NormRD= 0.0000000000024 SCF= 22 Eeigen=-108.9643238667038 (Hartree) NormRD= 0.0000000000024 SCF= 23 Eeigen=-108.9643238722446 (Hartree) NormRD= 0.0000000000024 SCF= 24 Eeigen=-108.9643238777784 (Hartree) NormRD= 0.0000000000024 SCF= 25 Eeigen=-108.9643238833040 (Hartree) NormRD= 0.0000000000024 SCF= 26 Eeigen=-108.9643238888196 (Hartree) NormRD= 0.0000000000024 SCF= 27 Eeigen=-108.9643238943289 (Hartree) NormRD= 0.0000000000024 SCF= 28 Eeigen=-108.9643238998288 (Hartree) NormRD= 0.0000000000024 SCF= 29 Eeigen=-108.9643239053189 (Hartree) NormRD= 0.0000000000024 SCF= 30 Eeigen=-108.9643239108024 (Hartree) NormRD= 0.0000000000024 SCF= 31 Eeigen=-108.9643239162767 (Hartree) NormRD= 0.0000000000023 SCF= 32 Eeigen=-108.9643239217426 (Hartree) NormRD= 0.0000000000023 SCF= 33 Eeigen=-108.9643239272000 (Hartree) NormRD= 0.0000000000023 SCF= 34 Eeigen=-108.9643239326491 (Hartree) NormRD= 0.0000000000023 SCF= 35 Eeigen=-108.9643239380903 (Hartree) NormRD= 0.0000000000023 SCF= 36 Eeigen=-108.9643239435229 (Hartree) NormRD= 0.0000000000023 SCF= 37 Eeigen=-108.9643239489470 (Hartree) NormRD= 0.0000000000023 SCF= 38 Eeigen=-108.9643239543628 (Hartree) NormRD= 0.0000000000023 SCF= 39 Eeigen=-108.9643239597703 (Hartree) NormRD= 0.0000000000023 SCF= 40 Eeigen=-108.9643239651693 (Hartree) NormRD= 0.0000000000023 SCF= 41 Eeigen=-108.9643239705599 (Hartree) NormRD= 0.0000000000023 SCF= 42 Eeigen=-108.9643239759424 (Hartree) NormRD= 0.0000000000023 SCF= 43 Eeigen=-108.9643239813158 (Hartree) NormRD= 0.0000000000023 SCF= 44 Eeigen=-108.9643239866825 (Hartree) NormRD= 0.0000000000023 SCF= 45 Eeigen=-108.9643239920405 (Hartree) NormRD= 0.0000000000023 SCF= 46 Eeigen=-108.9643239973896 (Hartree) NormRD= 0.0000000000023 SCF= 47 Eeigen=-108.9643240027309 (Hartree) NormRD= 0.0000000000023 SCF= 48 Eeigen=-108.9643240080640 (Hartree) NormRD= 0.0000000000023 SCF= 49 Eeigen=-108.9643240133885 (Hartree) NormRD= 0.0000000000023 SCF= 50 Eeigen=-108.9643240187060 (Hartree) NormRD= 0.0000000000023 SCF= 51 Eeigen=-108.9643240240153 (Hartree) NormRD= 0.0000000000023 SCF= 52 Eeigen=-108.9643240293159 (Hartree) NormRD= 0.0000000000022 SCF= 53 Eeigen=-108.9643240346089 (Hartree) NormRD= 0.0000000000022 SCF= 54 Eeigen=-108.9643240398932 (Hartree) NormRD= 0.0000000000022 SCF= 55 Eeigen=-108.9643240451701 (Hartree) NormRD= 0.0000000000022 SCF= 56 Eeigen=-108.9643240504385 (Hartree) NormRD= 0.0000000000022 SCF= 57 Eeigen=-108.9643240556994 (Hartree) NormRD= 0.0000000000022 SCF= 58 Eeigen=-108.9643240609518 (Hartree) NormRD= 0.0000000000022 SCF= 59 Eeigen=-108.9643240661972 (Hartree) NormRD= 0.0000000000022 SCF= 60 Eeigen=-108.9643240714333 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -46.2644314994468 n= 2 l= 0 -2.9272394900073 n= 2 l= 1 -1.7072264124527 n= 3 l= 0 -0.1688118089043 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -108.9643240714333 Ekin = 200.4707276533333 EHart = 95.9969852892790 Exc = -16.3260021136499 Eec = -480.4029463242854 Etot = Ekin + EHart + Exc + Eec Etot = -200.2612354953230 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.16881244693009 l mu 0 1 0.10321330804976 l mu 0 2 0.45550191354916 l mu 0 3 0.95204319541283 l mu 0 4 1.57145317696782 l mu 0 5 2.29262962518418 l mu 0 6 3.11125200207067 l mu 0 7 4.04540567730704 l mu 0 8 5.11173661058416 l mu 0 9 6.31070828679885 l mu 0 10 7.63716587164569 l mu 0 11 9.08929802747386 l mu 0 12 10.66811115369207 l mu 0 13 12.37412097208684 l mu 0 14 14.20669432858357 l mu 1 0 -1.70723289827727 l mu 1 1 -0.03515640347741 l mu 1 2 0.19500415009367 l mu 1 3 0.57365290534128 l mu 1 4 1.09735385998770 l mu 1 5 1.76480628694340 l mu 1 6 2.57369153637312 l mu 1 7 3.52318738083280 l mu 1 8 4.61175890847491 l mu 1 9 5.83694373408931 l mu 1 10 7.19612363464961 l mu 1 11 8.68719006608809 l mu 1 12 10.30859626590036 l mu 1 13 12.05884931989252 l mu 1 14 13.93614739108196 l mu 2 0 0.09884823269242 l mu 2 1 0.33785337506771 l mu 2 2 0.71597141636163 l mu 2 3 1.21448837744942 l mu 2 4 1.83675753641513 l mu 2 5 2.58768941150859 l mu 2 6 3.46988907889303 l mu 2 7 4.48225950442158 l mu 2 8 5.62324696993118 l mu 2 9 6.89343299059489 l mu 2 10 8.29475927387820 l mu 2 11 9.82837908928165 l mu 2 12 11.49394077779511 l mu 2 13 13.29062139858510 l mu 2 14 15.21817343910107 l mu 3 0 0.22871709820657 l mu 3 1 0.55654745541455 l mu 3 2 1.02391576402703 l mu 3 3 1.63209993717521 l mu 3 4 2.37860346190663 l mu 3 5 3.25975658289203 l mu 3 6 4.26766314049081 l mu 3 7 5.39406974716075 l mu 3 8 6.63615933104477 l mu 3 9 7.99890983707000 l mu 3 10 9.48936287493714 l mu 3 11 11.10978857841428 l mu 3 12 12.85783038809912 l mu 3 13 14.73079877351673 l mu 3 14 16.72834532726258 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15