***************************************************** ***************************************************** 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 # # Na_opt.dat, Na13a_1.pao # # # Nabcc_opt.dat, Na13b_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Na13.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Na13.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 11 max.occupied.N 3 total.electron 11.0 valence.electron 9.0 # # parameters for solving 1D-differential equations # grid.xmin -8.5 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.5 # 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 0.050 # 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 6 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 0 # default=0 local.cutoff 1.50 # default=smallest_cutoff_vps local.origin.ratio 2.30 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.5 # 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 0.08 # 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 13.0 # 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 30.000 # 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=-86.5109297011176 (Hartree) NormRD= 0.0161442704164 SCF= 2 Eeigen=-87.0431340157440 (Hartree) NormRD= 0.0386367968618 SCF= 3 Eeigen=-87.0425221243072 (Hartree) NormRD= 0.0385641530215 SCF= 4 Eeigen=-86.6916534327227 (Hartree) NormRD= 0.0076662794621 SCF= 5 Eeigen=-86.5730601947230 (Hartree) NormRD= 0.0007487524810 SCF= 6 Eeigen=-86.5321548692613 (Hartree) NormRD= 0.0000418546531 SCF= 7 Eeigen=-86.5263426349539 (Hartree) NormRD= 0.0000016403592 SCF= 8 Eeigen=-86.5239658865051 (Hartree) NormRD= 0.0000000507410 SCF= 9 Eeigen=-86.5244210341850 (Hartree) NormRD= 0.0000000044806 SCF= 10 Eeigen=-86.5239609487449 (Hartree) NormRD= 0.0000000009594 SCF= 11 Eeigen=-86.5242100564193 (Hartree) NormRD= 0.0000000003719 SCF= 12 Eeigen=-86.5240541919538 (Hartree) NormRD= 0.0000000001119 SCF= 13 Eeigen=-86.5240856403476 (Hartree) NormRD= 0.0000000000199 SCF= 14 Eeigen=-86.5240871173300 (Hartree) NormRD= 0.0000000000174 SCF= 15 Eeigen=-86.5240871605698 (Hartree) NormRD= 0.0000000000174 SCF= 16 Eeigen=-86.5240872037118 (Hartree) NormRD= 0.0000000000173 SCF= 17 Eeigen=-86.5240872467662 (Hartree) NormRD= 0.0000000000172 SCF= 18 Eeigen=-86.5240872897329 (Hartree) NormRD= 0.0000000000171 SCF= 19 Eeigen=-86.5240873326119 (Hartree) NormRD= 0.0000000000171 SCF= 20 Eeigen=-86.5240873754033 (Hartree) NormRD= 0.0000000000170 SCF= 21 Eeigen=-86.5240874181067 (Hartree) NormRD= 0.0000000000169 SCF= 22 Eeigen=-86.5240874607238 (Hartree) NormRD= 0.0000000000169 SCF= 23 Eeigen=-86.5240875032543 (Hartree) NormRD= 0.0000000000168 SCF= 24 Eeigen=-86.5240875456980 (Hartree) NormRD= 0.0000000000167 SCF= 25 Eeigen=-86.5240875880549 (Hartree) NormRD= 0.0000000000167 SCF= 26 Eeigen=-86.5240876303257 (Hartree) NormRD= 0.0000000000166 SCF= 27 Eeigen=-86.5240876725101 (Hartree) NormRD= 0.0000000000165 SCF= 28 Eeigen=-86.5240877146089 (Hartree) NormRD= 0.0000000000165 SCF= 29 Eeigen=-86.5240877566215 (Hartree) NormRD= 0.0000000000164 SCF= 30 Eeigen=-86.5240877985483 (Hartree) NormRD= 0.0000000000163 SCF= 31 Eeigen=-86.5240878403896 (Hartree) NormRD= 0.0000000000163 SCF= 32 Eeigen=-86.5240878821459 (Hartree) NormRD= 0.0000000000162 SCF= 33 Eeigen=-86.5240879238167 (Hartree) NormRD= 0.0000000000161 SCF= 34 Eeigen=-86.5240879654022 (Hartree) NormRD= 0.0000000000161 SCF= 35 Eeigen=-86.5240880069035 (Hartree) NormRD= 0.0000000000160 SCF= 36 Eeigen=-86.5240880483198 (Hartree) NormRD= 0.0000000000159 SCF= 37 Eeigen=-86.5240880896522 (Hartree) NormRD= 0.0000000000159 SCF= 38 Eeigen=-86.5240881308998 (Hartree) NormRD= 0.0000000000158 SCF= 39 Eeigen=-86.5240881720637 (Hartree) NormRD= 0.0000000000157 SCF= 40 Eeigen=-86.5240882131427 (Hartree) NormRD= 0.0000000000157 SCF= 41 Eeigen=-86.5240882541388 (Hartree) NormRD= 0.0000000000156 SCF= 42 Eeigen=-86.5240882950513 (Hartree) NormRD= 0.0000000000156 SCF= 43 Eeigen=-86.5240883358798 (Hartree) NormRD= 0.0000000000155 SCF= 44 Eeigen=-86.5240883766255 (Hartree) NormRD= 0.0000000000154 SCF= 45 Eeigen=-86.5240884172877 (Hartree) NormRD= 0.0000000000154 SCF= 46 Eeigen=-86.5240884578672 (Hartree) NormRD= 0.0000000000153 SCF= 47 Eeigen=-86.5240884983648 (Hartree) NormRD= 0.0000000000152 SCF= 48 Eeigen=-86.5240885387784 (Hartree) NormRD= 0.0000000000152 SCF= 49 Eeigen=-86.5240885791104 (Hartree) NormRD= 0.0000000000151 SCF= 50 Eeigen=-86.5240886193603 (Hartree) NormRD= 0.0000000000151 SCF= 51 Eeigen=-86.5240886595277 (Hartree) NormRD= 0.0000000000150 SCF= 52 Eeigen=-86.5240886996133 (Hartree) NormRD= 0.0000000000149 SCF= 53 Eeigen=-86.5240887396164 (Hartree) NormRD= 0.0000000000149 SCF= 54 Eeigen=-86.5240887795384 (Hartree) NormRD= 0.0000000000148 SCF= 55 Eeigen=-86.5240888193792 (Hartree) NormRD= 0.0000000000148 SCF= 56 Eeigen=-86.5240888591387 (Hartree) NormRD= 0.0000000000147 SCF= 57 Eeigen=-86.5240888988169 (Hartree) NormRD= 0.0000000000146 SCF= 58 Eeigen=-86.5240889384141 (Hartree) NormRD= 0.0000000000146 SCF= 59 Eeigen=-86.5240889779308 (Hartree) NormRD= 0.0000000000145 SCF= 60 Eeigen=-86.5240890173668 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -37.9706548358760 n= 2 l= 0 -2.0835973587684 n= 2 l= 1 -1.0525904153611 n= 3 l= 0 -0.1000421359115 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -86.5240890173668 Ekin = 162.4171925389706 EHart = 79.9558842907132 Exc = -14.2917910239105 Eec = -390.4549316570671 Etot = Ekin + EHart + Exc + Eec Etot = -162.3736458512938 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.08360879733558 l mu 0 1 -0.10120790303724 l mu 0 2 0.03448979817742 l mu 0 3 0.19436702241604 l mu 0 4 0.42481862361736 l mu 0 5 0.72531412228383 l mu 0 6 1.09356178115753 l mu 0 7 1.52760254287825 l mu 0 8 2.02567833420185 l mu 0 9 2.58620198965386 l mu 0 10 3.20814250348122 l mu 0 11 3.89118345852422 l mu 0 12 4.63527905994945 l mu 0 13 5.44009498214791 l mu 0 14 6.30493391001605 l mu 1 0 -1.05259319593099 l mu 1 1 -0.02254444021467 l mu 1 2 0.08591842629597 l mu 1 3 0.26161668345794 l mu 1 4 0.50385314575126 l mu 1 5 0.81276599137555 l mu 1 6 1.18863558734151 l mu 1 7 1.63097618963934 l mu 1 8 2.13899227177824 l mu 1 9 2.71163655230887 l mu 1 10 3.34793492562346 l mu 1 11 4.04739432624055 l mu 1 12 4.80993928468932 l mu 1 13 5.63544008781682 l mu 1 14 6.52333125884300 l mu 2 0 0.04454999196968 l mu 2 1 0.16356791427787 l mu 2 2 0.34913361964810 l mu 2 3 0.59374552915841 l mu 2 4 0.89382075233464 l mu 2 5 1.25248280243130 l mu 2 6 1.67195908276637 l mu 2 7 2.15219962733823 l mu 2 8 2.69221555706115 l mu 2 9 3.29177774446442 l mu 2 10 3.95194545013377 l mu 2 11 4.67393058614774 l mu 2 12 5.45800702738019 l mu 2 13 6.30373654487663 l mu 2 14 7.21083802652081 l mu 3 0 0.10517150987686 l mu 3 1 0.26207501368148 l mu 3 2 0.48275205804003 l mu 3 3 0.76959439723700 l mu 3 4 1.11909253339226 l mu 3 5 1.53031060271090 l mu 3 6 2.00381730192963 l mu 3 7 2.53988073462980 l mu 3 8 3.13774604477278 l mu 3 9 3.79540159064109 l mu 3 10 4.51012411978865 l mu 3 11 5.27999734780304 l mu 3 12 6.10541173174539 l mu 3 13 6.98887923244274 l mu 3 14 7.93298911150568 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15