***************************************************** ***************************************************** 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 # # Be_opt.dat, Be9a_1.pao # # # Befcc_opt.dat, Be9b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Be9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Be9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 4 max.occupied.N 2 total.electron 4.0 valence.electron 2.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 10000 # 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 4 # default=6 scf.criterion 1.0e-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 4 Blochl.projector.num 3 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 0 # default=0 local.cutoff 1.30 # default=smallest_cutoff_vps local.origin.ratio 1.20 # 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 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 0.1 # 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 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 1000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen= -8.0949132526772 (Hartree) NormRD= 0.0012570857406 SCF= 2 Eeigen= -8.3343420848134 (Hartree) NormRD= 0.0060086106206 SCF= 3 Eeigen= -8.3341896265272 (Hartree) NormRD= 0.0059943834734 SCF= 4 Eeigen= -8.2675121930312 (Hartree) NormRD= 0.0014872783284 SCF= 5 Eeigen= -8.2260927443982 (Hartree) NormRD= 0.0001705317818 SCF= 6 Eeigen= -8.2124656245016 (Hartree) NormRD= 0.0000123090300 SCF= 7 Eeigen= -8.2094195027076 (Hartree) NormRD= 0.0000006933406 SCF= 8 Eeigen= -8.2088781010628 (Hartree) NormRD= 0.0000000342980 SCF= 9 Eeigen= -8.2087834054936 (Hartree) NormRD= 0.0000000014994 SCF= 10 Eeigen= -8.2087641359337 (Hartree) NormRD= 0.0000000000556 SCF= 11 Eeigen= -8.2087602501895 (Hartree) NormRD= 0.0000000000023 SCF= 12 Eeigen= -8.2087602068415 (Hartree) NormRD= 0.0000000000021 SCF= 13 Eeigen= -8.2087602059113 (Hartree) NormRD= 0.0000000000021 SCF= 14 Eeigen= -8.2087602049819 (Hartree) NormRD= 0.0000000000021 SCF= 15 Eeigen= -8.2087602040536 (Hartree) NormRD= 0.0000000000021 SCF= 16 Eeigen= -8.2087602031262 (Hartree) NormRD= 0.0000000000021 SCF= 17 Eeigen= -8.2087602021997 (Hartree) NormRD= 0.0000000000021 SCF= 18 Eeigen= -8.2087602012741 (Hartree) NormRD= 0.0000000000021 SCF= 19 Eeigen= -8.2087602003494 (Hartree) NormRD= 0.0000000000021 SCF= 20 Eeigen= -8.2087601994257 (Hartree) NormRD= 0.0000000000021 SCF= 21 Eeigen= -8.2087601985028 (Hartree) NormRD= 0.0000000000021 SCF= 22 Eeigen= -8.2087601975810 (Hartree) NormRD= 0.0000000000021 SCF= 23 Eeigen= -8.2087601966600 (Hartree) NormRD= 0.0000000000021 SCF= 24 Eeigen= -8.2087601957400 (Hartree) NormRD= 0.0000000000021 SCF= 25 Eeigen= -8.2087601948209 (Hartree) NormRD= 0.0000000000021 SCF= 26 Eeigen= -8.2087601939027 (Hartree) NormRD= 0.0000000000021 SCF= 27 Eeigen= -8.2087601929854 (Hartree) NormRD= 0.0000000000021 SCF= 28 Eeigen= -8.2087601920691 (Hartree) NormRD= 0.0000000000021 SCF= 29 Eeigen= -8.2087601911537 (Hartree) NormRD= 0.0000000000021 SCF= 30 Eeigen= -8.2087601902392 (Hartree) NormRD= 0.0000000000020 SCF= 31 Eeigen= -8.2087601893257 (Hartree) NormRD= 0.0000000000020 SCF= 32 Eeigen= -8.2087601884130 (Hartree) NormRD= 0.0000000000020 SCF= 33 Eeigen= -8.2087601875013 (Hartree) NormRD= 0.0000000000020 SCF= 34 Eeigen= -8.2087601865904 (Hartree) NormRD= 0.0000000000020 SCF= 35 Eeigen= -8.2087601856804 (Hartree) NormRD= 0.0000000000020 SCF= 36 Eeigen= -8.2087601847715 (Hartree) NormRD= 0.0000000000020 SCF= 37 Eeigen= -8.2087601838634 (Hartree) NormRD= 0.0000000000020 SCF= 38 Eeigen= -8.2087601829563 (Hartree) NormRD= 0.0000000000020 SCF= 39 Eeigen= -8.2087601820501 (Hartree) NormRD= 0.0000000000020 SCF= 40 Eeigen= -8.2087601811447 (Hartree) NormRD= 0.0000000000020 SCF= 41 Eeigen= -8.2087601802403 (Hartree) NormRD= 0.0000000000020 SCF= 42 Eeigen= -8.2087601793368 (Hartree) NormRD= 0.0000000000020 SCF= 43 Eeigen= -8.2087601784341 (Hartree) NormRD= 0.0000000000020 SCF= 44 Eeigen= -8.2087601775325 (Hartree) NormRD= 0.0000000000020 SCF= 45 Eeigen= -8.2087601766317 (Hartree) NormRD= 0.0000000000020 SCF= 46 Eeigen= -8.2087601757317 (Hartree) NormRD= 0.0000000000020 SCF= 47 Eeigen= -8.2087601748328 (Hartree) NormRD= 0.0000000000020 SCF= 48 Eeigen= -8.2087601739347 (Hartree) NormRD= 0.0000000000020 SCF= 49 Eeigen= -8.2087601730375 (Hartree) NormRD= 0.0000000000020 SCF= 50 Eeigen= -8.2087601721412 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -3.8999206875301 n= 2 l= 0 -0.2044593985405 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -8.2087601721412 Ekin = 14.5681173635472 EHart = 7.1784260309114 Exc = -2.7207023097602 Eec = -33.6575029849064 Etot = Ekin + EHart + Exc + Eec Etot = -14.6316619002080 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.20445957348054 l mu 0 1 0.08162127330200 l mu 0 2 0.40902749693998 l mu 0 3 0.88131110386065 l mu 0 4 1.48649573903473 l mu 0 5 2.20972951282480 l mu 0 6 3.03990248733165 l mu 0 7 3.97662544485250 l mu 0 8 5.03251601002068 l mu 0 9 6.22122876285474 l mu 0 10 7.54668374132119 l mu 0 11 9.00489076938599 l mu 0 12 10.59002088791588 l mu 0 13 12.29840391366694 l mu 0 14 14.12980607898582 l mu 1 0 -0.07041526546143 l mu 1 1 0.13577167842702 l mu 1 2 0.45422203093957 l mu 1 3 0.90428764506332 l mu 1 4 1.48742584558273 l mu 1 5 2.20240604941695 l mu 1 6 3.05005680863225 l mu 1 7 4.03123768370372 l mu 1 8 5.14608496785680 l mu 1 9 6.39402850271751 l mu 1 10 7.77386657644279 l mu 1 11 9.28395704509730 l mu 1 12 10.92253664543463 l mu 1 13 12.68809676785136 l mu 1 14 14.57970545034644 l mu 2 0 0.12318219718583 l mu 2 1 0.37787002718243 l mu 2 2 0.77122880546753 l mu 2 3 1.30082653406928 l mu 2 4 1.96144099629260 l mu 2 5 2.75194049948435 l mu 2 6 3.67156556318016 l mu 2 7 4.72053072240974 l mu 2 8 5.89957651357764 l mu 2 9 7.20928282611203 l mu 2 10 8.64967044510735 l mu 2 11 10.22011789749321 l mu 2 12 11.91957020036100 l mu 2 13 13.74691651049421 l mu 2 14 15.70134946296303 l mu 3 0 0.24451243760681 l mu 3 1 0.58280610351362 l mu 3 2 1.04769509580401 l mu 3 3 1.64687709644242 l mu 3 4 2.37808577117375 l mu 3 5 3.24031641273556 l mu 3 6 4.23277091435648 l mu 3 7 5.35443044037650 l mu 3 8 6.60442633204758 l mu 3 9 7.98212051219041 l mu 3 10 9.48700717945967 l mu 3 11 11.11864845786945 l mu 3 12 12.87676658527702 l mu 3 13 14.76143801869167 l mu 3 14 16.77315265077637 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15