***************************************************** ***************************************************** 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 # Si8.0_2p_p.pao # SiO_oo8.dat -> Si0_8_1.pao *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Si8.0_2p_p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Si8.0_2p_p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 14 max.occupied.N 3 total.electron 14.0 valence.electron 10.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.5 # 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 0.500 # 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 6 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.30 # default=smallest_cutoff_vps local.origin.ratio 3.00 # 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 70 # 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 0.322 # default=1.0 pcc.ratio.origin 3.0 # 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 30000.0 # 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 60.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.67 # default=0.67 PAO.potential.charge 1.0 # default=0.0 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-221.3847083550718 (Hartree) NormRD=155.0162547836128 SCF= 2 Eeigen=-222.0666994259892 (Hartree) NormRD=155.4740639323848 SCF= 3 Eeigen=-222.0487184651360 (Hartree) NormRD=155.1627503186691 SCF= 4 Eeigen=-216.5990466326186 (Hartree) NormRD= 49.3140977366090 SCF= 5 Eeigen=-208.1283648361281 (Hartree) NormRD= 19.9055165280982 SCF= 6 Eeigen=-153.0291878359602 (Hartree) NormRD= 6.5204427462725 SCF= 7 Eeigen=-165.7339508297686 (Hartree) NormRD= 1.2532857336181 SCF= 8 Eeigen=-164.3020764968846 (Hartree) NormRD= 0.1927962293494 SCF= 9 Eeigen=-163.8416228147298 (Hartree) NormRD= 0.0359443383859 SCF= 10 Eeigen=-163.6503365494023 (Hartree) NormRD= 0.0074958977011 SCF= 11 Eeigen=-163.5615602806682 (Hartree) NormRD= 0.0016668999215 SCF= 12 Eeigen=-163.5187793676673 (Hartree) NormRD= 0.0003852651913 SCF= 13 Eeigen=-163.4978435431138 (Hartree) NormRD= 0.0000912590412 SCF= 14 Eeigen=-163.4875117700896 (Hartree) NormRD= 0.0000219787594 SCF= 15 Eeigen=-163.4823858512277 (Hartree) NormRD= 0.0000053570516 SCF= 16 Eeigen=-163.4798335398206 (Hartree) NormRD= 0.0000013177322 SCF= 17 Eeigen=-163.4785593869931 (Hartree) NormRD= 0.0000003265417 SCF= 18 Eeigen=-163.4779220229663 (Hartree) NormRD= 0.0000000814229 SCF= 19 Eeigen=-163.4776026448247 (Hartree) NormRD= 0.0000000204119 SCF= 20 Eeigen=-163.4774423608920 (Hartree) NormRD= 0.0000000051413 SCF= 21 Eeigen=-163.4773617986984 (Hartree) NormRD= 0.0000000013005 SCF= 22 Eeigen=-163.4773212469941 (Hartree) NormRD= 0.0000000003302 SCF= 23 Eeigen=-163.4773008044411 (Hartree) NormRD= 0.0000000000841 SCF= 24 Eeigen=-163.4772973965912 (Hartree) NormRD= 0.0000000000589 SCF= 25 Eeigen=-163.4772971566680 (Hartree) NormRD= 0.0000000000573 SCF= 26 Eeigen=-163.4772971396321 (Hartree) NormRD= 0.0000000000572 SCF= 27 Eeigen=-163.4772971226161 (Hartree) NormRD= 0.0000000000571 SCF= 28 Eeigen=-163.4772971056177 (Hartree) NormRD= 0.0000000000570 SCF= 29 Eeigen=-163.4772970886356 (Hartree) NormRD= 0.0000000000568 SCF= 30 Eeigen=-163.4772970716676 (Hartree) NormRD= 0.0000000000567 SCF= 31 Eeigen=-163.4772970547195 (Hartree) NormRD= 0.0000000000566 SCF= 32 Eeigen=-163.4772970377869 (Hartree) NormRD= 0.0000000000565 SCF= 33 Eeigen=-163.4772970208721 (Hartree) NormRD= 0.0000000000564 SCF= 34 Eeigen=-163.4772970039703 (Hartree) NormRD= 0.0000000000563 SCF= 35 Eeigen=-163.4772969870875 (Hartree) NormRD= 0.0000000000562 SCF= 36 Eeigen=-163.4772969702201 (Hartree) NormRD= 0.0000000000561 SCF= 37 Eeigen=-163.4772969533751 (Hartree) NormRD= 0.0000000000559 SCF= 38 Eeigen=-163.4772969365422 (Hartree) NormRD= 0.0000000000558 SCF= 39 Eeigen=-163.4772969197248 (Hartree) NormRD= 0.0000000000557 SCF= 40 Eeigen=-163.4772969029249 (Hartree) NormRD= 0.0000000000556 SCF= 41 Eeigen=-163.4772968861426 (Hartree) NormRD= 0.0000000000555 SCF= 42 Eeigen=-163.4772968693799 (Hartree) NormRD= 0.0000000000554 SCF= 43 Eeigen=-163.4772968526297 (Hartree) NormRD= 0.0000000000553 SCF= 44 Eeigen=-163.4772968358971 (Hartree) NormRD= 0.0000000000552 SCF= 45 Eeigen=-163.4772968191798 (Hartree) NormRD= 0.0000000000551 SCF= 46 Eeigen=-163.4772968024800 (Hartree) NormRD= 0.0000000000550 SCF= 47 Eeigen=-163.4772967857980 (Hartree) NormRD= 0.0000000000549 SCF= 48 Eeigen=-163.4772967691319 (Hartree) NormRD= 0.0000000000547 SCF= 49 Eeigen=-163.4772967524816 (Hartree) NormRD= 0.0000000000546 SCF= 50 Eeigen=-163.4772967358460 (Hartree) NormRD= 0.0000000000545 SCF= 51 Eeigen=-163.4772967192315 (Hartree) NormRD= 0.0000000000544 SCF= 52 Eeigen=-163.4772967026284 (Hartree) NormRD= 0.0000000000543 SCF= 53 Eeigen=-163.4772966860425 (Hartree) NormRD= 0.0000000000542 SCF= 54 Eeigen=-163.4772966694724 (Hartree) NormRD= 0.0000000000541 SCF= 55 Eeigen=-163.4772966529222 (Hartree) NormRD= 0.0000000000540 SCF= 56 Eeigen=-163.4772966363864 (Hartree) NormRD= 0.0000000000539 SCF= 57 Eeigen=-163.4772966198648 (Hartree) NormRD= 0.0000000000538 SCF= 58 Eeigen=-163.4772966033617 (Hartree) NormRD= 0.0000000000537 SCF= 59 Eeigen=-163.4772965868721 (Hartree) NormRD= 0.0000000000536 SCF= 60 Eeigen=-163.4772965704043 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -65.5893184195727 n= 2 l= 0 -5.1140756528524 n= 2 l= 1 -3.5011819192653 n= 3 l= 0 -0.3897539283221 n= 3 l= 1 -0.1419545266592 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -163.4772965704043 Ekin = 290.5132896411466 EHart = 132.2926161923542 Exc = -20.6409661582900 Eec = -691.9705576999075 Etot = Ekin + EHart + Exc + Eec Etot = -289.8056180246967 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.38975483210856 l mu 0 1 -0.18958098541000 l mu 0 2 0.20828574128592 l mu 0 3 0.80197315519304 l mu 0 4 1.56402200826908 l mu 0 5 2.46340675844170 l mu 0 6 3.48830793858123 l mu 0 7 4.66160795668678 l mu 0 8 6.01133654274760 l mu 0 9 7.54041934689092 l mu 0 10 9.23683976303567 l mu 0 11 11.09028580422559 l mu 0 12 13.09878733281631 l mu 0 13 15.26660607982035 l mu 0 14 17.59785025427277 l mu 1 0 -3.50130361277628 l mu 1 1 -0.14063192465448 l mu 1 2 -0.12867644645703 l mu 1 3 0.26749263462033 l mu 1 4 0.87080683144884 l mu 1 5 1.66508355970365 l mu 1 6 2.64251829699415 l mu 1 7 3.79893022584008 l mu 1 8 5.13159515554290 l mu 1 9 6.63840237264590 l mu 1 10 8.31745538608577 l mu 1 11 10.16704408072416 l mu 1 12 12.18581142975760 l mu 1 13 14.37290359695324 l mu 1 14 16.72792975468342 l mu 2 0 -0.25894409232342 l mu 2 1 0.03971264610314 l mu 2 2 0.45237795125698 l mu 2 3 1.04276186577075 l mu 2 4 1.80605784446336 l mu 2 5 2.74255333050460 l mu 2 6 3.85343423002717 l mu 2 7 5.13883270307271 l mu 2 8 6.59787421939083 l mu 2 9 8.22908293905256 l mu 2 10 10.03081182894134 l mu 2 11 12.00151104377957 l mu 2 12 14.13976994009862 l mu 2 13 16.44420804143733 l mu 2 14 18.91339430801024 l mu 3 0 0.07658949392587 l mu 3 1 0.42980839222678 l mu 3 2 0.97031461059174 l mu 3 3 1.69412368979977 l mu 3 4 2.59971331264000 l mu 3 5 3.68409578587829 l mu 3 6 4.94176934597843 l mu 3 7 6.36532846086189 l mu 3 8 7.94818468499949 l mu 3 9 9.68801253333686 l mu 3 10 11.58700204040601 l mu 3 11 13.64837356065759 l mu 3 12 15.87357780494239 l mu 3 13 18.26256229968972 l mu 3 14 20.81486899606494 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15