***************************************************** ***************************************************** 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 # # K_opt.dat, K12a_1.pao # # # Kbcc_opt.dat, K12b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name K12.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile K12.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 19 max.occupied.N 4 total.electron 19.0 valence.electron 9.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # 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 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 7 # default=6 scf.criterion 1.0e-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 6 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 2.20 # 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 0.06 # default=1.0 pcc.ratio.origin 8.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 12.0 # 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 60.000 # 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=-353.2746524582811 (Hartree) NormRD= 0.5397867667796 SCF= 2 Eeigen=-353.8071085753521 (Hartree) NormRD= 0.6519867474062 SCF= 3 Eeigen=-353.8072491508605 (Hartree) NormRD= 0.6512959875755 SCF= 4 Eeigen=-353.1087034647644 (Hartree) NormRD= 0.0240648333359 SCF= 5 Eeigen=-353.2535406992178 (Hartree) NormRD= 0.0009314696295 SCF= 6 Eeigen=-353.1788339744031 (Hartree) NormRD= 0.0000332732041 SCF= 7 Eeigen=-353.2099754402258 (Hartree) NormRD= 0.0000019365684 SCF= 8 Eeigen=-353.1965489349668 (Hartree) NormRD= 0.0000001320950 SCF= 9 Eeigen=-353.2024323912659 (Hartree) NormRD= 0.0000000218623 SCF= 10 Eeigen=-353.1999237278147 (Hartree) NormRD= 0.0000000035054 SCF= 11 Eeigen=-353.2010219167183 (Hartree) NormRD= 0.0000000006724 SCF= 12 Eeigen=-353.2005517111868 (Hartree) NormRD= 0.0000000001232 SCF= 13 Eeigen=-353.2006895090187 (Hartree) NormRD= 0.0000000000002 SCF= 14 Eeigen=-353.2006901637197 (Hartree) NormRD= 0.0000000000001 SCF= 15 Eeigen=-353.2006901724579 (Hartree) NormRD= 0.0000000000001 SCF= 16 Eeigen=-353.2006901811855 (Hartree) NormRD= 0.0000000000001 SCF= 17 Eeigen=-353.2006901898921 (Hartree) NormRD= 0.0000000000001 SCF= 18 Eeigen=-353.2006901985880 (Hartree) NormRD= 0.0000000000001 SCF= 19 Eeigen=-353.2006902072688 (Hartree) NormRD= 0.0000000000001 SCF= 20 Eeigen=-353.2006902159363 (Hartree) NormRD= 0.0000000000001 SCF= 21 Eeigen=-353.2006902245819 (Hartree) NormRD= 0.0000000000001 SCF= 22 Eeigen=-353.2006902332178 (Hartree) NormRD= 0.0000000000001 SCF= 23 Eeigen=-353.2006902418395 (Hartree) NormRD= 0.0000000000001 SCF= 24 Eeigen=-353.2006902504444 (Hartree) NormRD= 0.0000000000001 SCF= 25 Eeigen=-353.2006902590367 (Hartree) NormRD= 0.0000000000001 SCF= 26 Eeigen=-353.2006902676115 (Hartree) NormRD= 0.0000000000001 SCF= 27 Eeigen=-353.2006902761725 (Hartree) NormRD= 0.0000000000001 SCF= 28 Eeigen=-353.2006902847143 (Hartree) NormRD= 0.0000000000001 SCF= 29 Eeigen=-353.2006902932412 (Hartree) NormRD= 0.0000000000001 SCF= 30 Eeigen=-353.2006903017568 (Hartree) NormRD= 0.0000000000001 SCF= 31 Eeigen=-353.2006903102593 (Hartree) NormRD= 0.0000000000001 SCF= 32 Eeigen=-353.2006903187464 (Hartree) NormRD= 0.0000000000001 SCF= 33 Eeigen=-353.2006903272189 (Hartree) NormRD= 0.0000000000001 SCF= 34 Eeigen=-353.2006903356764 (Hartree) NormRD= 0.0000000000001 SCF= 35 Eeigen=-353.2006903441189 (Hartree) NormRD= 0.0000000000001 SCF= 36 Eeigen=-353.2006903525486 (Hartree) NormRD= 0.0000000000001 SCF= 37 Eeigen=-353.2006903609616 (Hartree) NormRD= 0.0000000000001 SCF= 38 Eeigen=-353.2006903693604 (Hartree) NormRD= 0.0000000000001 SCF= 39 Eeigen=-353.2006903777441 (Hartree) NormRD= 0.0000000000001 SCF= 40 Eeigen=-353.2006903861115 (Hartree) NormRD= 0.0000000000001 SCF= 41 Eeigen=-353.2006903944661 (Hartree) NormRD= 0.0000000000001 SCF= 42 Eeigen=-353.2006904028063 (Hartree) NormRD= 0.0000000000001 SCF= 43 Eeigen=-353.2006904111342 (Hartree) NormRD= 0.0000000000001 SCF= 44 Eeigen=-353.2006904194446 (Hartree) NormRD= 0.0000000000001 SCF= 45 Eeigen=-353.2006904277408 (Hartree) NormRD= 0.0000000000001 SCF= 46 Eeigen=-353.2006904360211 (Hartree) NormRD= 0.0000000000001 SCF= 47 Eeigen=-353.2006904442899 (Hartree) NormRD= 0.0000000000001 SCF= 48 Eeigen=-353.2006904525422 (Hartree) NormRD= 0.0000000000001 SCF= 49 Eeigen=-353.2006904607813 (Hartree) NormRD= 0.0000000000001 SCF= 50 Eeigen=-353.2006904690058 (Hartree) NormRD= 0.0000000000001 SCF= 51 Eeigen=-353.2006904772167 (Hartree) NormRD= 0.0000000000001 SCF= 52 Eeigen=-353.2006904854126 (Hartree) NormRD= 0.0000000000001 SCF= 53 Eeigen=-353.2006904935949 (Hartree) NormRD= 0.0000000000001 SCF= 54 Eeigen=-353.2006905017625 (Hartree) NormRD= 0.0000000000001 SCF= 55 Eeigen=-353.2006905099165 (Hartree) NormRD= 0.0000000000001 SCF= 56 Eeigen=-353.2006905180547 (Hartree) NormRD= 0.0000000000001 SCF= 57 Eeigen=-353.2006905261789 (Hartree) NormRD= 0.0000000000001 SCF= 58 Eeigen=-353.2006905342910 (Hartree) NormRD= 0.0000000000001 SCF= 59 Eeigen=-353.2006905423871 (Hartree) NormRD= 0.0000000000001 SCF= 60 Eeigen=-353.2006905504700 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -129.3663358451150 n= 2 l= 0 -12.9766808072901 n= 2 l= 1 -10.2876930433219 n= 3 l= 0 -1.2935086604972 n= 3 l= 1 -0.6866590945604 n= 4 l= 0 -0.0815270973718 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -353.2006905504700 Ekin = 605.7367419398709 EHart = 258.5383357561759 Exc = -33.3441241300722 Eec = -1432.9569289120404 Etot = Ekin + EHart + Exc + Eec Etot = -602.0259753460659 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.29352589822256 l mu 0 1 -0.08192151764179 l mu 0 2 0.06662850400990 l mu 0 3 0.27751074152864 l mu 0 4 0.57858673403066 l mu 0 5 0.96484902340967 l mu 0 6 1.43068048527344 l mu 0 7 1.97315627931182 l mu 0 8 2.59095550892832 l mu 0 9 3.28289468577191 l mu 0 10 4.04637233566379 l mu 0 11 4.87859063524798 l mu 0 12 5.77778721884184 l mu 0 13 6.74246228343564 l mu 0 14 7.77117364375341 l mu 1 0 -0.68666250777756 l mu 1 1 -0.01947736424104 l mu 1 2 0.12341530696538 l mu 1 3 0.35057161747277 l mu 1 4 0.65992148807156 l mu 1 5 1.05194684722747 l mu 1 6 1.52207808942225 l mu 1 7 2.06692976411248 l mu 1 8 2.68526213865932 l mu 1 9 3.37713355436809 l mu 1 10 4.14165636315178 l mu 1 11 4.97754595753657 l mu 1 12 5.88475269247510 l mu 1 13 6.86371416795569 l mu 1 14 7.91432562689864 l mu 2 0 0.02298588563415 l mu 2 1 0.10989632376506 l mu 2 2 0.26357669490766 l mu 2 3 0.50825784480701 l mu 2 4 0.82795226598386 l mu 2 5 1.22146978375018 l mu 2 6 1.69086223260319 l mu 2 7 2.23450385448722 l mu 2 8 2.85106522069137 l mu 2 9 3.54163942002226 l mu 2 10 4.30713336900906 l mu 2 11 5.14687354314282 l mu 2 12 6.06058698175964 l mu 2 13 7.04869174841623 l mu 2 14 8.11112690230954 l mu 3 0 0.11280702309656 l mu 3 1 0.29242318359152 l mu 3 2 0.54700781790690 l mu 3 3 0.86176416727901 l mu 3 4 1.24131215986966 l mu 3 5 1.69041686997566 l mu 3 6 2.20821771491717 l mu 3 7 2.79570360907997 l mu 3 8 3.45551245543737 l mu 3 9 4.18767892915440 l mu 3 10 4.99130834183437 l mu 3 11 5.86707453999231 l mu 3 12 6.81552580242581 l mu 3 13 7.83638585545126 l mu 3 14 8.92967855348043 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15