***************************************************** ***************************************************** 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 3 # # H_opt.dat, H5.0opt1.pao # # # H2O_opt.dat, H5.0opt2.pao # # # H2_opt.dat, H5.0opt3.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name H5.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile H5.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 1 max.ocupied.N 1 total.electron 1.0 valence.electron 1.0 # # parameters for solving 1D-differential equations # grid.xmin -7.8 # 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 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-12 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 2 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 0 # default=0 local.cutoff 0.80 # default=smallest_cutoff_vps local.origin.ratio 4.20 # 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 50 # 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 OFF # ON|OFF pcc.ratio 0.2 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 5.0 # 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 80.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen= -0.4198927035739 (Hartree) NormRD= 0.0128010261532 SCF= 2 Eeigen= -0.4680500535315 (Hartree) NormRD= 0.0152398459852 SCF= 3 Eeigen= -0.4677908178022 (Hartree) NormRD= 0.0152028795379 SCF= 4 Eeigen= -0.3567370397471 (Hartree) NormRD= 0.0036299546079 SCF= 5 Eeigen= -0.2730372476101 (Hartree) NormRD= 0.0003351631889 SCF= 6 Eeigen= -0.2353513380789 (Hartree) NormRD= 0.0000262788664 SCF= 7 Eeigen= -0.2212769698829 (Hartree) NormRD= 0.0000062888872 SCF= 8 Eeigen= -0.2168426750303 (Hartree) NormRD= 0.0000013747180 SCF= 9 Eeigen= -0.2157799551695 (Hartree) NormRD= 0.0000002019648 SCF= 10 Eeigen= -0.2155166264243 (Hartree) NormRD= 0.0000000242848 SCF= 11 Eeigen= -0.2154492679047 (Hartree) NormRD= 0.0000000026241 SCF= 12 Eeigen= -0.2154315307231 (Hartree) NormRD= 0.0000000002665 SCF= 13 Eeigen= -0.2154267424546 (Hartree) NormRD= 0.0000000000261 SCF= 14 Eeigen= -0.2154263910203 (Hartree) NormRD= 0.0000000000174 SCF= 15 Eeigen= -0.2154263836173 (Hartree) NormRD= 0.0000000000172 SCF= 16 Eeigen= -0.2154263821031 (Hartree) NormRD= 0.0000000000172 SCF= 17 Eeigen= -0.2154263805904 (Hartree) NormRD= 0.0000000000171 SCF= 18 Eeigen= -0.2154263790792 (Hartree) NormRD= 0.0000000000171 SCF= 19 Eeigen= -0.2154263775697 (Hartree) NormRD= 0.0000000000171 SCF= 20 Eeigen= -0.2154263760616 (Hartree) NormRD= 0.0000000000170 SCF= 21 Eeigen= -0.2154263745552 (Hartree) NormRD= 0.0000000000170 SCF= 22 Eeigen= -0.2154263730502 (Hartree) NormRD= 0.0000000000170 SCF= 23 Eeigen= -0.2154263715469 (Hartree) NormRD= 0.0000000000169 SCF= 24 Eeigen= -0.2154263700450 (Hartree) NormRD= 0.0000000000169 SCF= 25 Eeigen= -0.2154263685448 (Hartree) NormRD= 0.0000000000169 SCF= 26 Eeigen= -0.2154263670460 (Hartree) NormRD= 0.0000000000168 SCF= 27 Eeigen= -0.2154263655488 (Hartree) NormRD= 0.0000000000168 SCF= 28 Eeigen= -0.2154263640532 (Hartree) NormRD= 0.0000000000168 SCF= 29 Eeigen= -0.2154263625590 (Hartree) NormRD= 0.0000000000167 SCF= 30 Eeigen= -0.2154263610665 (Hartree) NormRD= 0.0000000000167 SCF= 31 Eeigen= -0.2154263595754 (Hartree) NormRD= 0.0000000000167 SCF= 32 Eeigen= -0.2154263580859 (Hartree) NormRD= 0.0000000000166 SCF= 33 Eeigen= -0.2154263565979 (Hartree) NormRD= 0.0000000000166 SCF= 34 Eeigen= -0.2154263551115 (Hartree) NormRD= 0.0000000000166 SCF= 35 Eeigen= -0.2154263536266 (Hartree) NormRD= 0.0000000000165 SCF= 36 Eeigen= -0.2154263521432 (Hartree) NormRD= 0.0000000000165 SCF= 37 Eeigen= -0.2154263506613 (Hartree) NormRD= 0.0000000000165 SCF= 38 Eeigen= -0.2154263491810 (Hartree) NormRD= 0.0000000000164 SCF= 39 Eeigen= -0.2154263477022 (Hartree) NormRD= 0.0000000000164 SCF= 40 Eeigen= -0.2154263462249 (Hartree) NormRD= 0.0000000000164 SCF= 41 Eeigen= -0.2154263447491 (Hartree) NormRD= 0.0000000000163 SCF= 42 Eeigen= -0.2154263432748 (Hartree) NormRD= 0.0000000000163 SCF= 43 Eeigen= -0.2154263418021 (Hartree) NormRD= 0.0000000000163 SCF= 44 Eeigen= -0.2154263403309 (Hartree) NormRD= 0.0000000000162 SCF= 45 Eeigen= -0.2154263388612 (Hartree) NormRD= 0.0000000000162 SCF= 46 Eeigen= -0.2154263373930 (Hartree) NormRD= 0.0000000000162 SCF= 47 Eeigen= -0.2154263359263 (Hartree) NormRD= 0.0000000000161 SCF= 48 Eeigen= -0.2154263344611 (Hartree) NormRD= 0.0000000000161 SCF= 49 Eeigen= -0.2154263329974 (Hartree) NormRD= 0.0000000000161 SCF= 50 Eeigen= -0.2154263315353 (Hartree) NormRD= 0.0000000000160 SCF= 51 Eeigen= -0.2154263300746 (Hartree) NormRD= 0.0000000000160 SCF= 52 Eeigen= -0.2154263286154 (Hartree) NormRD= 0.0000000000160 SCF= 53 Eeigen= -0.2154263271578 (Hartree) NormRD= 0.0000000000159 SCF= 54 Eeigen= -0.2154263257016 (Hartree) NormRD= 0.0000000000159 SCF= 55 Eeigen= -0.2154263242470 (Hartree) NormRD= 0.0000000000159 SCF= 56 Eeigen= -0.2154263227938 (Hartree) NormRD= 0.0000000000158 SCF= 57 Eeigen= -0.2154263213421 (Hartree) NormRD= 0.0000000000158 SCF= 58 Eeigen= -0.2154263198920 (Hartree) NormRD= 0.0000000000158 SCF= 59 Eeigen= -0.2154263184433 (Hartree) NormRD= 0.0000000000158 SCF= 60 Eeigen= -0.2154263169961 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -0.2154263169961 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -0.2154263169961 Ekin = 0.4908014895462 EHart = 0.3086368977187 Exc = -0.2653258167704 Eec = -0.9847230909950 Etot = Ekin + EHart + Exc + Eec Etot = -0.4506105205004 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.21543370991225 l mu 0 1 0.40074498429807 l mu 0 2 1.38454320266509 l mu 0 3 2.81153331108292 l mu 0 4 4.67482322228515 l mu 0 5 6.97296606041932 l mu 0 6 9.70472650911383 l mu 0 7 12.86779689880765 l mu 0 8 16.45862115106296 l mu 0 9 20.47308359836738 l mu 0 10 24.90771503490573 l mu 0 11 29.76078170493252 l mu 0 12 35.03262093299313 l mu 0 13 40.72497848913189 l mu 0 14 46.83975386480702 l mu 1 0 0.25479473930958 l mu 1 1 1.01050498638626 l mu 1 2 2.21678087224187 l mu 1 3 3.85678235775848 l mu 1 4 5.92765696150306 l mu 1 5 8.42743325544020 l mu 1 6 11.35521985175731 l mu 1 7 14.71068344992900 l mu 1 8 18.49354425541800 l mu 1 9 22.70322381053930 l mu 1 10 27.33871291418733 l mu 1 11 32.39869230392783 l mu 1 12 37.88183470779395 l mu 1 13 43.78713554556428 l mu 1 14 50.11410438739752 l mu 2 0 0.57724401587377 l mu 2 1 1.56997482320100 l mu 2 2 2.99793296141874 l mu 2 3 4.85627556207941 l mu 2 4 7.14249055398926 l mu 2 5 9.85467220328471 l mu 2 6 12.99114299784158 l mu 2 7 16.55068745498960 l mu 2 8 20.53285469676801 l mu 2 9 24.93810547346410 l mu 2 10 29.76758260675106 l mu 2 11 35.02253723952882 l mu 2 12 40.70369361837836 l mu 2 13 46.81088981981642 l mu 2 14 53.34316423784450 l mu 3 0 0.93005327646226 l mu 3 1 2.15536881405705 l mu 3 2 3.80392086731305 l mu 3 3 5.87979326784553 l mu 3 4 8.38183369941891 l mu 3 5 11.30928258796625 l mu 3 6 14.66141542272287 l mu 3 7 18.43738524923564 l mu 3 8 22.63624067918349 l mu 3 9 27.25711894896531 l mu 3 10 32.29954232895118 l mu 3 11 37.76365097392776 l mu 3 12 43.65019776070426 l mu 3 13 49.96025243359590 l mu 3 14 56.69474044018245 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15