***************************************************** ***************************************************** 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, Be8a_1.pao # # # Befcc_opt.dat, Be8b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Be8.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Be8.0p # 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 8.0 # 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= -8.0935763666466 (Hartree) NormRD= 0.0013713090951 SCF= 2 Eeigen= -8.3333151309667 (Hartree) NormRD= 0.0061919429471 SCF= 3 Eeigen= -8.3331474114816 (Hartree) NormRD= 0.0061771579222 SCF= 4 Eeigen= -8.2600316451280 (Hartree) NormRD= 0.0015441590703 SCF= 5 Eeigen= -8.2136913621059 (Hartree) NormRD= 0.0001775362952 SCF= 6 Eeigen= -8.1980296910515 (Hartree) NormRD= 0.0000128428865 SCF= 7 Eeigen= -8.1944478932156 (Hartree) NormRD= 0.0000007358961 SCF= 8 Eeigen= -8.1938259000589 (Hartree) NormRD= 0.0000000381026 SCF= 9 Eeigen= -8.1937321884125 (Hartree) NormRD= 0.0000000017678 SCF= 10 Eeigen= -8.1937172175343 (Hartree) NormRD= 0.0000000000683 SCF= 11 Eeigen= -8.1937147445991 (Hartree) NormRD= 0.0000000000029 SCF= 12 Eeigen= -8.1937147173251 (Hartree) NormRD= 0.0000000000026 SCF= 13 Eeigen= -8.1937147168561 (Hartree) NormRD= 0.0000000000026 SCF= 14 Eeigen= -8.1937147163876 (Hartree) NormRD= 0.0000000000026 SCF= 15 Eeigen= -8.1937147159196 (Hartree) NormRD= 0.0000000000026 SCF= 16 Eeigen= -8.1937147154521 (Hartree) NormRD= 0.0000000000026 SCF= 17 Eeigen= -8.1937147149851 (Hartree) NormRD= 0.0000000000026 SCF= 18 Eeigen= -8.1937147145187 (Hartree) NormRD= 0.0000000000026 SCF= 19 Eeigen= -8.1937147140526 (Hartree) NormRD= 0.0000000000026 SCF= 20 Eeigen= -8.1937147135871 (Hartree) NormRD= 0.0000000000026 SCF= 21 Eeigen= -8.1937147131223 (Hartree) NormRD= 0.0000000000026 SCF= 22 Eeigen= -8.1937147126577 (Hartree) NormRD= 0.0000000000026 SCF= 23 Eeigen= -8.1937147121938 (Hartree) NormRD= 0.0000000000026 SCF= 24 Eeigen= -8.1937147117303 (Hartree) NormRD= 0.0000000000026 SCF= 25 Eeigen= -8.1937147112674 (Hartree) NormRD= 0.0000000000025 SCF= 26 Eeigen= -8.1937147108050 (Hartree) NormRD= 0.0000000000025 SCF= 27 Eeigen= -8.1937147103431 (Hartree) NormRD= 0.0000000000025 SCF= 28 Eeigen= -8.1937147098817 (Hartree) NormRD= 0.0000000000025 SCF= 29 Eeigen= -8.1937147094208 (Hartree) NormRD= 0.0000000000025 SCF= 30 Eeigen= -8.1937147089604 (Hartree) NormRD= 0.0000000000025 SCF= 31 Eeigen= -8.1937147085005 (Hartree) NormRD= 0.0000000000025 SCF= 32 Eeigen= -8.1937147080411 (Hartree) NormRD= 0.0000000000025 SCF= 33 Eeigen= -8.1937147075822 (Hartree) NormRD= 0.0000000000025 SCF= 34 Eeigen= -8.1937147071238 (Hartree) NormRD= 0.0000000000025 SCF= 35 Eeigen= -8.1937147066658 (Hartree) NormRD= 0.0000000000025 SCF= 36 Eeigen= -8.1937147062085 (Hartree) NormRD= 0.0000000000025 SCF= 37 Eeigen= -8.1937147057516 (Hartree) NormRD= 0.0000000000025 SCF= 38 Eeigen= -8.1937147052952 (Hartree) NormRD= 0.0000000000025 SCF= 39 Eeigen= -8.1937147048392 (Hartree) NormRD= 0.0000000000025 SCF= 40 Eeigen= -8.1937147043839 (Hartree) NormRD= 0.0000000000025 SCF= 41 Eeigen= -8.1937147039289 (Hartree) NormRD= 0.0000000000025 SCF= 42 Eeigen= -8.1937147034746 (Hartree) NormRD= 0.0000000000025 SCF= 43 Eeigen= -8.1937147030206 (Hartree) NormRD= 0.0000000000025 SCF= 44 Eeigen= -8.1937147025672 (Hartree) NormRD= 0.0000000000025 SCF= 45 Eeigen= -8.1937147021144 (Hartree) NormRD= 0.0000000000024 SCF= 46 Eeigen= -8.1937147016619 (Hartree) NormRD= 0.0000000000024 SCF= 47 Eeigen= -8.1937147012100 (Hartree) NormRD= 0.0000000000024 SCF= 48 Eeigen= -8.1937147007585 (Hartree) NormRD= 0.0000000000024 SCF= 49 Eeigen= -8.1937147003076 (Hartree) NormRD= 0.0000000000024 SCF= 50 Eeigen= -8.1937146998572 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -3.8953483889441 n= 2 l= 0 -0.2015089609845 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -8.1937146998572 Ekin = 14.5789221635904 EHart = 7.1930174916917 Exc = -2.7238628863231 Eec = -33.6783491911474 Etot = Ekin + EHart + Exc + Eec Etot = -14.6302724221884 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.20150943407088 l mu 0 1 0.12833010361535 l mu 0 2 0.55612660988258 l mu 0 3 1.16398510944797 l mu 0 4 1.93023196837414 l mu 0 5 2.83360150610653 l mu 0 6 3.86772214108276 l mu 0 7 5.04973350026702 l mu 0 8 6.40148439763121 l mu 0 9 7.92825466176973 l mu 0 10 9.62256279351523 l mu 0 11 11.47577820070439 l mu 0 12 13.48452191115548 l mu 0 13 15.65095938273189 l mu 0 14 17.97889916671062 l mu 1 0 -0.06542697692518 l mu 1 1 0.18966645191962 l mu 1 2 0.59821769710215 l mu 1 3 1.17502264229642 l mu 1 4 1.92071624356069 l mu 1 5 2.83544291461622 l mu 1 6 3.92086258273542 l mu 1 7 5.17744379841667 l mu 1 8 6.60432499446943 l mu 1 9 8.19948412623948 l mu 1 10 9.96016689078487 l mu 1 11 11.88359073769596 l mu 1 12 13.96770708446381 l mu 1 13 16.21170176680096 l mu 1 14 18.61593846599641 l mu 2 0 0.15746016981656 l mu 2 1 0.48435448898760 l mu 2 2 0.99140849265279 l mu 2 3 1.66827666596949 l mu 2 4 2.51146361922151 l mu 2 5 3.51946817696831 l mu 2 6 4.69228993036444 l mu 2 7 6.03107410135950 l mu 2 8 7.53671342866675 l mu 2 9 9.20905565738433 l mu 2 10 11.04684023941178 l mu 2 11 13.04825594673530 l mu 2 12 15.21173533145514 l mu 2 13 17.53649682849337 l mu 2 14 20.02252544959602 l mu 3 0 0.31029915551581 l mu 3 1 0.74062433289894 l mu 3 2 1.33683726364441 l mu 3 3 2.10346543687230 l mu 3 4 3.03769985172228 l mu 3 5 4.13839117913234 l mu 3 6 5.40393744446842 l mu 3 7 6.83292803563643 l mu 3 8 8.42435337818771 l mu 3 9 10.17741350001884 l mu 3 10 12.09146449440013 l mu 3 11 14.16631344369892 l mu 3 12 16.40251982542068 l mu 3 13 18.80113227580470 l mu 3 14 21.36290014076819 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15