***************************************************** ***************************************************** 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 # # S_opt.dat, S9a_1.pao # # # Sbcc_opt.dat, S9b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name S9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile S9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 16 max.occupied.N 3 total.electron 16.0 valence.electron 6.0 # # parameters for solving 1D-differential equations # grid.xmin -8.5 # 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 4 # default=6 scf.criterion 1.0e-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 5 Blochl.projector.num 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.70 # 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 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 0.10 # default=1.0 pcc.ratio.origin 9.00 # 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 45.000 # default=20.000 (Hartree) num.of.partition 1200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-232.7218360220325 (Hartree) NormRD= 0.2060244076565 SCF= 2 Eeigen=-233.2908316138140 (Hartree) NormRD= 0.2709392237175 SCF= 3 Eeigen=-233.2842904701783 (Hartree) NormRD= 0.2704392149310 SCF= 4 Eeigen=-229.6578324521387 (Hartree) NormRD= 0.0467481897063 SCF= 5 Eeigen=-229.2124296009314 (Hartree) NormRD= 0.0053522524750 SCF= 6 Eeigen=-229.1507165018330 (Hartree) NormRD= 0.0003417215125 SCF= 7 Eeigen=-229.0909594425720 (Hartree) NormRD= 0.0000126385795 SCF= 8 Eeigen=-229.0937236284731 (Hartree) NormRD= 0.0000005517593 SCF= 9 Eeigen=-229.0870862688510 (Hartree) NormRD= 0.0000000327418 SCF= 10 Eeigen=-229.0892130227955 (Hartree) NormRD= 0.0000000048134 SCF= 11 Eeigen=-229.0879759296574 (Hartree) NormRD= 0.0000000009563 SCF= 12 Eeigen=-229.0885269530071 (Hartree) NormRD= 0.0000000002195 SCF= 13 Eeigen=-229.0882650685604 (Hartree) NormRD= 0.0000000000376 SCF= 14 Eeigen=-229.0882886133361 (Hartree) NormRD= 0.0000000000178 SCF= 15 Eeigen=-229.0882892224078 (Hartree) NormRD= 0.0000000000174 SCF= 16 Eeigen=-229.0882893177805 (Hartree) NormRD= 0.0000000000174 SCF= 17 Eeigen=-229.0882894129763 (Hartree) NormRD= 0.0000000000173 SCF= 18 Eeigen=-229.0882895079966 (Hartree) NormRD= 0.0000000000172 SCF= 19 Eeigen=-229.0882896028403 (Hartree) NormRD= 0.0000000000172 SCF= 20 Eeigen=-229.0882896975081 (Hartree) NormRD= 0.0000000000171 SCF= 21 Eeigen=-229.0882897920008 (Hartree) NormRD= 0.0000000000171 SCF= 22 Eeigen=-229.0882898863155 (Hartree) NormRD= 0.0000000000170 SCF= 23 Eeigen=-229.0882899804540 (Hartree) NormRD= 0.0000000000169 SCF= 24 Eeigen=-229.0882900744210 (Hartree) NormRD= 0.0000000000169 SCF= 25 Eeigen=-229.0882901682121 (Hartree) NormRD= 0.0000000000168 SCF= 26 Eeigen=-229.0882902618300 (Hartree) NormRD= 0.0000000000167 SCF= 27 Eeigen=-229.0882903552724 (Hartree) NormRD= 0.0000000000167 SCF= 28 Eeigen=-229.0882904485403 (Hartree) NormRD= 0.0000000000166 SCF= 29 Eeigen=-229.0882905416379 (Hartree) NormRD= 0.0000000000166 SCF= 30 Eeigen=-229.0882906345617 (Hartree) NormRD= 0.0000000000165 SCF= 31 Eeigen=-229.0882907273108 (Hartree) NormRD= 0.0000000000164 SCF= 32 Eeigen=-229.0882908198900 (Hartree) NormRD= 0.0000000000164 SCF= 33 Eeigen=-229.0882909122976 (Hartree) NormRD= 0.0000000000163 SCF= 34 Eeigen=-229.0882910045312 (Hartree) NormRD= 0.0000000000162 SCF= 35 Eeigen=-229.0882910965951 (Hartree) NormRD= 0.0000000000162 SCF= 36 Eeigen=-229.0882911884884 (Hartree) NormRD= 0.0000000000161 SCF= 37 Eeigen=-229.0882912802109 (Hartree) NormRD= 0.0000000000161 SCF= 38 Eeigen=-229.0882913717645 (Hartree) NormRD= 0.0000000000160 SCF= 39 Eeigen=-229.0882914631455 (Hartree) NormRD= 0.0000000000160 SCF= 40 Eeigen=-229.0882915543568 (Hartree) NormRD= 0.0000000000159 SCF= 41 Eeigen=-229.0882916453999 (Hartree) NormRD= 0.0000000000158 SCF= 42 Eeigen=-229.0882917362741 (Hartree) NormRD= 0.0000000000158 SCF= 43 Eeigen=-229.0882918269796 (Hartree) NormRD= 0.0000000000157 SCF= 44 Eeigen=-229.0882919175154 (Hartree) NormRD= 0.0000000000157 SCF= 45 Eeigen=-229.0882920078848 (Hartree) NormRD= 0.0000000000156 SCF= 46 Eeigen=-229.0882920980855 (Hartree) NormRD= 0.0000000000155 SCF= 47 Eeigen=-229.0882921881182 (Hartree) NormRD= 0.0000000000155 SCF= 48 Eeigen=-229.0882922779840 (Hartree) NormRD= 0.0000000000154 SCF= 49 Eeigen=-229.0882923676828 (Hartree) NormRD= 0.0000000000154 SCF= 50 Eeigen=-229.0882924572153 (Hartree) NormRD= 0.0000000000153 SCF= 51 Eeigen=-229.0882925465822 (Hartree) NormRD= 0.0000000000153 SCF= 52 Eeigen=-229.0882926357823 (Hartree) NormRD= 0.0000000000152 SCF= 53 Eeigen=-229.0882927248165 (Hartree) NormRD= 0.0000000000151 SCF= 54 Eeigen=-229.0882928136836 (Hartree) NormRD= 0.0000000000151 SCF= 55 Eeigen=-229.0882929023879 (Hartree) NormRD= 0.0000000000150 SCF= 56 Eeigen=-229.0882929909255 (Hartree) NormRD= 0.0000000000150 SCF= 57 Eeigen=-229.0882930793011 (Hartree) NormRD= 0.0000000000149 SCF= 58 Eeigen=-229.0882931675121 (Hartree) NormRD= 0.0000000000149 SCF= 59 Eeigen=-229.0882932555585 (Hartree) NormRD= 0.0000000000148 SCF= 60 Eeigen=-229.0882933434411 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -88.3699038104879 n= 2 l= 0 -7.7760560795593 n= 2 l= 1 -5.7502686276334 n= 3 l= 0 -0.6333232307636 n= 3 l= 1 -0.2570288340049 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -229.0882933434411 Ekin = 400.5192629069680 EHart = 177.2958727676885 Exc = -25.4370565052932 Eec = -951.3862740305460 Etot = Ekin + EHart + Exc + Eec Etot = -399.0081948611827 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.63332890889691 l mu 0 1 0.02034177554890 l mu 0 2 0.30835410429684 l mu 0 3 0.76033091370338 l mu 0 4 1.36472786246682 l mu 0 5 2.10860012170956 l mu 0 6 2.98184000035830 l mu 0 7 3.97450999754765 l mu 0 8 5.07751819467842 l mu 0 9 6.28641681426092 l mu 0 10 7.60512191865881 l mu 0 11 9.04374926843056 l mu 0 12 10.61115805475236 l mu 0 13 12.31044716350283 l mu 0 14 14.14028915074286 l mu 1 0 -0.25702924559033 l mu 1 1 0.09253084546150 l mu 1 2 0.40656879155578 l mu 1 3 0.87424312662549 l mu 1 4 1.48636608836531 l mu 1 5 2.23524892761618 l mu 1 6 3.11502926833829 l mu 1 7 4.12202696633211 l mu 1 8 5.25463449197780 l mu 1 9 6.51309441587714 l mu 1 10 7.89858436016462 l mu 1 11 9.41203627113899 l mu 1 12 11.05349810792312 l mu 1 13 12.82229444314563 l mu 1 14 14.71761982407031 l mu 2 0 0.10637630326880 l mu 2 1 0.29098452866364 l mu 2 2 0.61242609316782 l mu 2 3 1.07820527697682 l mu 2 4 1.67958578790614 l mu 2 5 2.41606589091458 l mu 2 6 3.28749287481463 l mu 2 7 4.29474294072148 l mu 2 8 5.43862927234891 l mu 2 9 6.71915730958978 l mu 2 10 8.13541317796475 l mu 2 11 9.68573907700601 l mu 2 12 11.36805350005475 l mu 2 13 13.18026253786339 l mu 2 14 15.12068555709173 l mu 3 0 0.24927667382877 l mu 3 1 0.57474228963430 l mu 3 2 1.01136565743908 l mu 3 3 1.57591750413687 l mu 3 4 2.28124290338632 l mu 3 5 3.12949333263575 l mu 3 6 4.11520265089250 l mu 3 7 5.23037060440401 l mu 3 8 6.47140307102794 l mu 3 9 7.84106516978629 l mu 3 10 9.34297488754564 l mu 3 11 10.97635317997736 l mu 3 12 12.73761017755834 l mu 3 13 14.62482241064756 l mu 3 14 16.63878223412112 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15