***************************************************** ***************************************************** 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 4 # # three s-orbitals of Li8.0p.pao # # # two p-orbitals of Li8.0p.pao # # # Li2_opt.dat, a part of Li8.0opt2.pao # # # LiO_opt.dat, a part of Li8.0opt3.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name Li8.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Li8.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 3 max.occupied.N 2 total.electron 3.0 valence.electron 3.0 # # parameters for solving 1D-differential equations # grid.xmin -7.8 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 2.8 # 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 0.20 # default=0.300 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.600 # 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 3 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 0 # default=0 local.cutoff 1.00 # default=smallest_cutoff_vps local.origin.ratio 2.00 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.3 # 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 0.08 # default=1.0 pcc.ratio.origin 13.0 # 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 50.000 # 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= -3.8372361012647 (Hartree) NormRD= 0.0006516196584 SCF= 2 Eeigen= -4.0103012415653 (Hartree) NormRD= 0.0034879245039 SCF= 3 Eeigen= -4.0101155601577 (Hartree) NormRD= 0.0034791931460 SCF= 4 Eeigen= -3.9352511444668 (Hartree) NormRD= 0.0008597692142 SCF= 5 Eeigen= -3.8808370854842 (Hartree) NormRD= 0.0000974077009 SCF= 6 Eeigen= -3.8564604777369 (Hartree) NormRD= 0.0000068984952 SCF= 7 Eeigen= -3.8485382154682 (Hartree) NormRD= 0.0000006188899 SCF= 8 Eeigen= -3.8459110476934 (Hartree) NormRD= 0.0000000742031 SCF= 9 Eeigen= -3.8450166134534 (Hartree) NormRD= 0.0000000109526 SCF= 10 Eeigen= -3.8447064454000 (Hartree) NormRD= 0.0000000018156 SCF= 11 Eeigen= -3.8445978615456 (Hartree) NormRD= 0.0000000003208 SCF= 12 Eeigen= -3.8445598200019 (Hartree) NormRD= 0.0000000000589 SCF= 13 Eeigen= -3.8445555786298 (Hartree) NormRD= 0.0000000000394 SCF= 14 Eeigen= -3.8445553816507 (Hartree) NormRD= 0.0000000000385 SCF= 15 Eeigen= -3.8445553644913 (Hartree) NormRD= 0.0000000000385 SCF= 16 Eeigen= -3.8445553473513 (Hartree) NormRD= 0.0000000000384 SCF= 17 Eeigen= -3.8445553302301 (Hartree) NormRD= 0.0000000000383 SCF= 18 Eeigen= -3.8445553131278 (Hartree) NormRD= 0.0000000000383 SCF= 19 Eeigen= -3.8445552960444 (Hartree) NormRD= 0.0000000000382 SCF= 20 Eeigen= -3.8445552789797 (Hartree) NormRD= 0.0000000000381 SCF= 21 Eeigen= -3.8445552619338 (Hartree) NormRD= 0.0000000000380 SCF= 22 Eeigen= -3.8445552449067 (Hartree) NormRD= 0.0000000000380 SCF= 23 Eeigen= -3.8445552278984 (Hartree) NormRD= 0.0000000000379 SCF= 24 Eeigen= -3.8445552109087 (Hartree) NormRD= 0.0000000000378 SCF= 25 Eeigen= -3.8445551939378 (Hartree) NormRD= 0.0000000000377 SCF= 26 Eeigen= -3.8445551769855 (Hartree) NormRD= 0.0000000000377 SCF= 27 Eeigen= -3.8445551600519 (Hartree) NormRD= 0.0000000000376 SCF= 28 Eeigen= -3.8445551431369 (Hartree) NormRD= 0.0000000000375 SCF= 29 Eeigen= -3.8445551262406 (Hartree) NormRD= 0.0000000000375 SCF= 30 Eeigen= -3.8445551093628 (Hartree) NormRD= 0.0000000000374 SCF= 31 Eeigen= -3.8445550925036 (Hartree) NormRD= 0.0000000000373 SCF= 32 Eeigen= -3.8445550756630 (Hartree) NormRD= 0.0000000000373 SCF= 33 Eeigen= -3.8445550588409 (Hartree) NormRD= 0.0000000000372 SCF= 34 Eeigen= -3.8445550420374 (Hartree) NormRD= 0.0000000000371 SCF= 35 Eeigen= -3.8445550252523 (Hartree) NormRD= 0.0000000000370 SCF= 36 Eeigen= -3.8445550084857 (Hartree) NormRD= 0.0000000000370 SCF= 37 Eeigen= -3.8445549917375 (Hartree) NormRD= 0.0000000000369 SCF= 38 Eeigen= -3.8445549750078 (Hartree) NormRD= 0.0000000000368 SCF= 39 Eeigen= -3.8445549582965 (Hartree) NormRD= 0.0000000000368 SCF= 40 Eeigen= -3.8445549416036 (Hartree) NormRD= 0.0000000000367 SCF= 41 Eeigen= -3.8445549249291 (Hartree) NormRD= 0.0000000000366 SCF= 42 Eeigen= -3.8445549082730 (Hartree) NormRD= 0.0000000000366 SCF= 43 Eeigen= -3.8445548916351 (Hartree) NormRD= 0.0000000000365 SCF= 44 Eeigen= -3.8445548750157 (Hartree) NormRD= 0.0000000000364 SCF= 45 Eeigen= -3.8445548584145 (Hartree) NormRD= 0.0000000000363 SCF= 46 Eeigen= -3.8445548418315 (Hartree) NormRD= 0.0000000000363 SCF= 47 Eeigen= -3.8445548252668 (Hartree) NormRD= 0.0000000000362 SCF= 48 Eeigen= -3.8445548087204 (Hartree) NormRD= 0.0000000000361 SCF= 49 Eeigen= -3.8445547921922 (Hartree) NormRD= 0.0000000000361 SCF= 50 Eeigen= -3.8445547756822 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -1.8791783558216 n= 2 l= 0 -0.0861980640390 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -3.8445547756822 Ekin = 7.4503730889655 EHart = 4.0986689098712 Exc = -1.8015404080500 Eec = -17.1902032691095 Etot = Ekin + EHart + Exc + Eec Etot = -7.4427016783228 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -1.87921457998649 l mu 0 1 -0.08595580273405 l mu 0 2 0.21206626695318 l mu 0 3 0.67522109199820 l mu 0 4 1.32340718014182 l mu 0 5 2.14635537047392 l mu 0 6 3.14342075119313 l mu 0 7 4.31170501749595 l mu 0 8 5.64651866503140 l mu 0 9 7.14476677685813 l mu 0 10 8.80753981566943 l mu 0 11 10.63762808453266 l mu 0 12 12.63509655441358 l mu 0 13 14.79702927839260 l mu 0 14 17.12116231818005 l mu 1 0 -0.00824182038270 l mu 1 1 0.25540123889035 l mu 1 2 0.67373478120182 l mu 1 3 1.26247618402835 l mu 1 4 2.02066054106796 l mu 1 5 2.94752429354033 l mu 1 6 4.03711427679988 l mu 1 7 5.28672260095036 l mu 1 8 6.69934152880724 l mu 1 9 8.27837269024777 l mu 1 10 10.02228776824735 l mu 1 11 11.92718840490688 l mu 1 12 13.99238210968705 l mu 1 13 16.22064973987637 l mu 1 14 18.61361177131548 l mu 2 0 0.15374071426572 l mu 2 1 0.51142959159913 l mu 2 2 1.05455998142199 l mu 2 3 1.76844926657883 l mu 2 4 2.64857008298699 l mu 2 5 3.68669258632357 l mu 2 6 4.87589109050060 l mu 2 7 6.21356208770411 l mu 2 8 7.70456288352904 l mu 2 9 9.35908862664765 l mu 2 10 11.18462605419406 l mu 2 11 13.17988504894678 l mu 2 12 15.33750285118107 l mu 2 13 17.65206101979371 l mu 2 14 20.12488081433929 l mu 3 0 0.30048789106671 l mu 3 1 0.74090442146760 l mu 3 2 1.36220993645416 l mu 3 3 2.15111050617898 l mu 3 4 3.10875559987165 l mu 3 5 4.23259300624491 l mu 3 6 5.51880215690857 l mu 3 7 6.96256449429009 l mu 3 8 8.55904074149921 l mu 3 9 10.30587774936251 l mu 3 10 12.20676926327189 l mu 3 11 14.27022459255478 l mu 3 12 16.50206963812870 l mu 3 13 18.90057697897601 l mu 3 14 21.46005668125589 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15