***************************************************** ***************************************************** 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 # # Al_opt.dat, Al9.0opt1.pao # # # Al2_opt.dat, Al9.0opt2.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Al9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Al9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 13 max.occupied.N 3 total.electron 13.0 valence.electron 3.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.5 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # 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 0.700 # 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 4 Blochl.projector.num 4 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.50 # default=smallest_cutoff_vps local.origin.ratio 2.50 # 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 70 # 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 0.4 # default=1.0 pcc.ratio.origin 3.0 # 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 50.000 # default=20.000 (Hartree) num.of.partition 2200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-152.5515109852425 (Hartree) NormRD= 12.9423413343450 SCF= 2 Eeigen=-153.1070503219799 (Hartree) NormRD= 13.1885260674652 SCF= 3 Eeigen=-153.0789463260759 (Hartree) NormRD= 13.1551293325342 SCF= 4 Eeigen=-142.0096812578813 (Hartree) NormRD= 3.2990250471312 SCF= 5 Eeigen=-136.2738306848094 (Hartree) NormRD= 0.5056120742048 SCF= 6 Eeigen=-135.0817682680594 (Hartree) NormRD= 0.0593576868397 SCF= 7 Eeigen=-134.9473811492670 (Hartree) NormRD= 0.0045034939154 SCF= 8 Eeigen=-134.8986882804377 (Hartree) NormRD= 0.0003370730279 SCF= 9 Eeigen=-134.8891656457000 (Hartree) NormRD= 0.0000257953145 SCF= 10 Eeigen=-134.8858459659027 (Hartree) NormRD= 0.0000019746936 SCF= 11 Eeigen=-134.8850504749075 (Hartree) NormRD= 0.0000001533254 SCF= 12 Eeigen=-134.8848049967399 (Hartree) NormRD= 0.0000000119639 SCF= 13 Eeigen=-134.8847416674822 (Hartree) NormRD= 0.0000000009429 SCF= 14 Eeigen=-134.8847234114005 (Hartree) NormRD= 0.0000000000748 SCF= 15 Eeigen=-134.8847188852500 (Hartree) NormRD= 0.0000000000078 SCF= 16 Eeigen=-134.8847187785256 (Hartree) NormRD= 0.0000000000071 SCF= 17 Eeigen=-134.8847187764766 (Hartree) NormRD= 0.0000000000070 SCF= 18 Eeigen=-134.8847187744273 (Hartree) NormRD= 0.0000000000070 SCF= 19 Eeigen=-134.8847187723809 (Hartree) NormRD= 0.0000000000070 SCF= 20 Eeigen=-134.8847187703378 (Hartree) NormRD= 0.0000000000070 SCF= 21 Eeigen=-134.8847187682956 (Hartree) NormRD= 0.0000000000070 SCF= 22 Eeigen=-134.8847187662566 (Hartree) NormRD= 0.0000000000070 SCF= 23 Eeigen=-134.8847187642205 (Hartree) NormRD= 0.0000000000070 SCF= 24 Eeigen=-134.8847187621847 (Hartree) NormRD= 0.0000000000069 SCF= 25 Eeigen=-134.8847187601515 (Hartree) NormRD= 0.0000000000069 SCF= 26 Eeigen=-134.8847187581215 (Hartree) NormRD= 0.0000000000069 SCF= 27 Eeigen=-134.8847187560922 (Hartree) NormRD= 0.0000000000069 SCF= 28 Eeigen=-134.8847187540661 (Hartree) NormRD= 0.0000000000069 SCF= 29 Eeigen=-134.8847187520423 (Hartree) NormRD= 0.0000000000069 SCF= 30 Eeigen=-134.8847187500192 (Hartree) NormRD= 0.0000000000069 SCF= 31 Eeigen=-134.8847187480000 (Hartree) NormRD= 0.0000000000068 SCF= 32 Eeigen=-134.8847187459822 (Hartree) NormRD= 0.0000000000068 SCF= 33 Eeigen=-134.8847187439654 (Hartree) NormRD= 0.0000000000068 SCF= 34 Eeigen=-134.8847187419525 (Hartree) NormRD= 0.0000000000068 SCF= 35 Eeigen=-134.8847187399415 (Hartree) NormRD= 0.0000000000068 SCF= 36 Eeigen=-134.8847187379322 (Hartree) NormRD= 0.0000000000068 SCF= 37 Eeigen=-134.8847187359249 (Hartree) NormRD= 0.0000000000068 SCF= 38 Eeigen=-134.8847187339192 (Hartree) NormRD= 0.0000000000068 SCF= 39 Eeigen=-134.8847187319178 (Hartree) NormRD= 0.0000000000067 SCF= 40 Eeigen=-134.8847187299167 (Hartree) NormRD= 0.0000000000067 SCF= 41 Eeigen=-134.8847187279177 (Hartree) NormRD= 0.0000000000067 SCF= 42 Eeigen=-134.8847187259208 (Hartree) NormRD= 0.0000000000067 SCF= 43 Eeigen=-134.8847187239257 (Hartree) NormRD= 0.0000000000067 SCF= 44 Eeigen=-134.8847187219324 (Hartree) NormRD= 0.0000000000067 SCF= 45 Eeigen=-134.8847187199417 (Hartree) NormRD= 0.0000000000067 SCF= 46 Eeigen=-134.8847187179537 (Hartree) NormRD= 0.0000000000066 SCF= 47 Eeigen=-134.8847187159668 (Hartree) NormRD= 0.0000000000066 SCF= 48 Eeigen=-134.8847187139833 (Hartree) NormRD= 0.0000000000066 SCF= 49 Eeigen=-134.8847187120011 (Hartree) NormRD= 0.0000000000066 SCF= 50 Eeigen=-134.8847187100216 (Hartree) NormRD= 0.0000000000066 SCF= 51 Eeigen=-134.8847187080433 (Hartree) NormRD= 0.0000000000066 SCF= 52 Eeigen=-134.8847187060677 (Hartree) NormRD= 0.0000000000066 SCF= 53 Eeigen=-134.8847187040946 (Hartree) NormRD= 0.0000000000065 SCF= 54 Eeigen=-134.8847187021229 (Hartree) NormRD= 0.0000000000065 SCF= 55 Eeigen=-134.8847187001531 (Hartree) NormRD= 0.0000000000065 SCF= 56 Eeigen=-134.8847186981868 (Hartree) NormRD= 0.0000000000065 SCF= 57 Eeigen=-134.8847186962222 (Hartree) NormRD= 0.0000000000065 SCF= 58 Eeigen=-134.8847186942585 (Hartree) NormRD= 0.0000000000065 SCF= 59 Eeigen=-134.8847186922980 (Hartree) NormRD= 0.0000000000065 SCF= 60 Eeigen=-134.8847186903385 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -55.4989383813748 n= 2 l= 0 -3.9651225848509 n= 2 l= 1 -2.5510072761311 n= 3 l= 0 -0.2789901824972 n= 3 l= 1 -0.0925727361059 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -134.8847186903385 Ekin = 243.0783519199450 EHart = 113.0887535060563 Exc = -18.4226925891348 Eec = -580.4042417913038 Etot = Ekin + EHart + Exc + Eec Etot = -242.6598289544372 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.27899122655850 l mu 0 1 0.06200068256691 l mu 0 2 0.39351530199711 l mu 0 3 0.87794080431993 l mu 0 4 1.49021664735135 l mu 0 5 2.20925858406813 l mu 0 6 3.02801467254997 l mu 0 7 3.96212673267525 l mu 0 8 5.02870959918137 l mu 0 9 6.22856062658632 l mu 0 10 7.55554370643682 l mu 0 11 9.00747812136354 l mu 0 12 10.58609753991333 l mu 0 13 12.29236335929770 l mu 0 14 14.12525516305172 l mu 1 0 -0.09257317934948 l mu 1 1 0.14392927399307 l mu 1 2 0.49843937599543 l mu 1 3 0.99504638163556 l mu 1 4 1.62249115002465 l mu 1 5 2.37416472597084 l mu 1 6 3.25099085988950 l mu 1 7 4.25694835099062 l mu 1 8 5.39317725084890 l mu 1 9 6.65737778506566 l mu 1 10 8.04720124060939 l mu 1 11 9.56255080828682 l mu 1 12 11.20463922364500 l mu 1 13 12.97394685495804 l mu 1 14 14.86987703519165 l mu 2 0 0.08784676045083 l mu 2 1 0.30612579008209 l mu 2 2 0.66774744826416 l mu 2 3 1.15810382525532 l mu 2 4 1.77563764374808 l mu 2 5 2.52264891751953 l mu 2 6 3.40291666946074 l mu 2 7 4.41887887922399 l mu 2 8 5.57084824424732 l mu 2 9 6.85786955828474 l mu 2 10 8.27866194662971 l mu 2 11 9.83210576669748 l mu 2 12 11.51723403867177 l mu 2 13 13.33297856912113 l mu 2 14 15.27803252202470 l mu 3 0 0.22644026812649 l mu 3 1 0.54623935073873 l mu 3 2 0.99935493071827 l mu 3 3 1.59228128041738 l mu 3 4 2.32474363988861 l mu 3 5 3.19489685201975 l mu 3 6 4.19848548442837 l mu 3 7 5.33016066300838 l mu 3 8 6.58561989730848 l mu 3 9 7.96364501507499 l mu 3 10 9.46615724515975 l mu 3 11 11.09583205379510 l mu 3 12 12.85377628104802 l mu 3 13 14.73950689994130 l mu 3 14 16.75243844611570 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15