***************************************************** ***************************************************** 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, S8a_1.pao # # # Sbcc_opt.dat, S8b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name S8.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile S8.0p # 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 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 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=-232.8097477050701 (Hartree) NormRD= 0.2061016219003 SCF= 2 Eeigen=-233.3787636283058 (Hartree) NormRD= 0.2709939285179 SCF= 3 Eeigen=-233.3720680689895 (Hartree) NormRD= 0.2705007971359 SCF= 4 Eeigen=-229.6401466287149 (Hartree) NormRD= 0.0451361274005 SCF= 5 Eeigen=-229.2065889785145 (Hartree) NormRD= 0.0050369743131 SCF= 6 Eeigen=-229.1240866957445 (Hartree) NormRD= 0.0003131999016 SCF= 7 Eeigen=-229.0672404148728 (Hartree) NormRD= 0.0000114452561 SCF= 8 Eeigen=-229.0676577839708 (Hartree) NormRD= 0.0000004769724 SCF= 9 Eeigen=-229.0621433900024 (Hartree) NormRD= 0.0000000245434 SCF= 10 Eeigen=-229.0636912910093 (Hartree) NormRD= 0.0000000029994 SCF= 11 Eeigen=-229.0627541634218 (Hartree) NormRD= 0.0000000005329 SCF= 12 Eeigen=-229.0631540929997 (Hartree) NormRD= 0.0000000001167 SCF= 13 Eeigen=-229.0630492735002 (Hartree) NormRD= 0.0000000000058 SCF= 14 Eeigen=-229.0630465748142 (Hartree) NormRD= 0.0000000000048 SCF= 15 Eeigen=-229.0630465254751 (Hartree) NormRD= 0.0000000000048 SCF= 16 Eeigen=-229.0630464762092 (Hartree) NormRD= 0.0000000000048 SCF= 17 Eeigen=-229.0630464270326 (Hartree) NormRD= 0.0000000000047 SCF= 18 Eeigen=-229.0630463779456 (Hartree) NormRD= 0.0000000000047 SCF= 19 Eeigen=-229.0630463289473 (Hartree) NormRD= 0.0000000000047 SCF= 20 Eeigen=-229.0630462800391 (Hartree) NormRD= 0.0000000000047 SCF= 21 Eeigen=-229.0630462312184 (Hartree) NormRD= 0.0000000000047 SCF= 22 Eeigen=-229.0630461824856 (Hartree) NormRD= 0.0000000000047 SCF= 23 Eeigen=-229.0630461338407 (Hartree) NormRD= 0.0000000000046 SCF= 24 Eeigen=-229.0630460852838 (Hartree) NormRD= 0.0000000000046 SCF= 25 Eeigen=-229.0630460368154 (Hartree) NormRD= 0.0000000000046 SCF= 26 Eeigen=-229.0630459884354 (Hartree) NormRD= 0.0000000000046 SCF= 27 Eeigen=-229.0630459401429 (Hartree) NormRD= 0.0000000000046 SCF= 28 Eeigen=-229.0630458919364 (Hartree) NormRD= 0.0000000000046 SCF= 29 Eeigen=-229.0630458438168 (Hartree) NormRD= 0.0000000000045 SCF= 30 Eeigen=-229.0630457957868 (Hartree) NormRD= 0.0000000000045 SCF= 31 Eeigen=-229.0630457478426 (Hartree) NormRD= 0.0000000000045 SCF= 32 Eeigen=-229.0630456999862 (Hartree) NormRD= 0.0000000000045 SCF= 33 Eeigen=-229.0630456522151 (Hartree) NormRD= 0.0000000000045 SCF= 34 Eeigen=-229.0630456045299 (Hartree) NormRD= 0.0000000000045 SCF= 35 Eeigen=-229.0630455569291 (Hartree) NormRD= 0.0000000000045 SCF= 36 Eeigen=-229.0630455094150 (Hartree) NormRD= 0.0000000000044 SCF= 37 Eeigen=-229.0630454619896 (Hartree) NormRD= 0.0000000000044 SCF= 38 Eeigen=-229.0630454146506 (Hartree) NormRD= 0.0000000000044 SCF= 39 Eeigen=-229.0630453673940 (Hartree) NormRD= 0.0000000000044 SCF= 40 Eeigen=-229.0630453202246 (Hartree) NormRD= 0.0000000000044 SCF= 41 Eeigen=-229.0630452731403 (Hartree) NormRD= 0.0000000000044 SCF= 42 Eeigen=-229.0630452261420 (Hartree) NormRD= 0.0000000000043 SCF= 43 Eeigen=-229.0630451792284 (Hartree) NormRD= 0.0000000000043 SCF= 44 Eeigen=-229.0630451323990 (Hartree) NormRD= 0.0000000000043 SCF= 45 Eeigen=-229.0630450856549 (Hartree) NormRD= 0.0000000000043 SCF= 46 Eeigen=-229.0630450389951 (Hartree) NormRD= 0.0000000000043 SCF= 47 Eeigen=-229.0630449924201 (Hartree) NormRD= 0.0000000000043 SCF= 48 Eeigen=-229.0630449459281 (Hartree) NormRD= 0.0000000000043 SCF= 49 Eeigen=-229.0630448995217 (Hartree) NormRD= 0.0000000000042 SCF= 50 Eeigen=-229.0630448531973 (Hartree) NormRD= 0.0000000000042 SCF= 51 Eeigen=-229.0630448069587 (Hartree) NormRD= 0.0000000000042 SCF= 52 Eeigen=-229.0630447608028 (Hartree) NormRD= 0.0000000000042 SCF= 53 Eeigen=-229.0630447147296 (Hartree) NormRD= 0.0000000000042 SCF= 54 Eeigen=-229.0630446687423 (Hartree) NormRD= 0.0000000000042 SCF= 55 Eeigen=-229.0630446228357 (Hartree) NormRD= 0.0000000000041 SCF= 56 Eeigen=-229.0630445770135 (Hartree) NormRD= 0.0000000000041 SCF= 57 Eeigen=-229.0630445312748 (Hartree) NormRD= 0.0000000000041 SCF= 58 Eeigen=-229.0630444856182 (Hartree) NormRD= 0.0000000000041 SCF= 59 Eeigen=-229.0630444400428 (Hartree) NormRD= 0.0000000000041 SCF= 60 Eeigen=-229.0630443945508 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -88.3681510265245 n= 2 l= 0 -7.7743340352735 n= 2 l= 1 -5.7485341173105 n= 3 l= 0 -0.6320008662876 n= 3 l= 1 -0.2557169586292 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -229.0630443945508 Ekin = 400.5251551677125 EHart = 177.3212501755983 Exc = -25.4389806308392 Eec = -951.4150112595146 Etot = Ekin + EHart + Exc + Eec Etot = -399.0075865470430 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.63200629536623 l mu 0 1 0.04426218724854 l mu 0 2 0.42738823658668 l mu 0 3 1.01994762772165 l mu 0 4 1.80094758761497 l mu 0 5 2.75182850904833 l mu 0 6 3.85634142539734 l mu 0 7 5.09940090041199 l mu 0 8 6.47380356657102 l mu 0 9 7.98709456832391 l mu 0 10 9.65579905590304 l mu 0 11 11.49122404997378 l mu 0 12 13.49461579151421 l mu 0 13 15.66227738760759 l mu 0 14 17.99098910108090 l mu 1 0 -0.25571743091744 l mu 1 1 0.13238102880809 l mu 1 2 0.54657828980945 l mu 1 3 1.15363438389336 l mu 1 4 1.94158509446828 l mu 1 5 2.89917043433181 l mu 1 6 4.01939365033727 l mu 1 7 5.29915934182808 l mu 1 8 6.73882065138854 l mu 1 9 8.34032314266900 l mu 1 10 10.10488850903200 l mu 1 11 12.03210943985522 l mu 1 12 14.12069168137289 l mu 1 13 16.36967130853221 l mu 1 14 18.77898399850798 l mu 2 0 0.12690420073787 l mu 2 1 0.36016605300330 l mu 2 2 0.77880631958488 l mu 2 3 1.37665207386567 l mu 2 4 2.14808854511710 l mu 2 5 3.09248087257315 l mu 2 6 4.21087108757902 l mu 2 7 5.50467448575329 l mu 2 8 6.97391698611232 l mu 2 9 8.61693880612597 l mu 2 10 10.43079861444889 l mu 2 11 12.41200850313345 l mu 2 12 14.55742913395147 l mu 2 13 16.86506739830067 l mu 2 14 19.33442192305878 l mu 3 0 0.31166148657124 l mu 3 1 0.72071511758606 l mu 3 2 1.27410374659553 l mu 3 3 2.00128735114896 l mu 3 4 2.91275104546202 l mu 3 5 4.00341749430405 l mu 3 6 5.26080382182288 l mu 3 7 6.67874554659990 l mu 3 8 8.26159488834809 l mu 3 9 10.01354333721956 l mu 3 10 11.93127442947364 l mu 3 11 14.00991594852828 l mu 3 12 16.24920152600468 l mu 3 13 18.65095766999909 l mu 3 14 21.21524317526658 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15