***************************************************** ***************************************************** 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 # # Si_opt8H.dat, Si8Ha_1.pao # # # Sidia_opt8H.dat, Si8Hb_1.pao # *************************************************** Input file *************************************************** *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Si8.0Hp Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Si8.0Hp # 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 0.2999 # 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 -0.18966354603562 l mu 0 2 0.20813020792014 l mu 0 3 0.80164821866071 l mu 0 4 1.56336737199272 l mu 0 5 2.46221372657481 l mu 0 6 3.48655031345939 l mu 0 7 4.65956795860394 l mu 0 8 6.00927089660170 l mu 0 9 7.53838453948751 l mu 0 10 9.23480355109548 l mu 0 11 11.08821954741152 l mu 0 12 13.09668223750673 l mu 0 13 15.26445200892369 l mu 0 14 17.59561777358331 l mu 1 0 -3.50130361277628 l mu 1 1 -0.14063192465448 l mu 1 2 -0.12885372342628 l mu 1 3 0.26721533020513 l mu 1 4 0.87043017132266 l mu 1 5 1.66462140603392 l mu 1 6 2.64198151967426 l mu 1 7 3.79832517581898 l mu 1 8 5.13092280988966 l mu 1 9 6.63765870095061 l mu 1 10 8.31663354886495 l mu 1 11 10.16613662782615 l mu 1 12 12.18481274303525 l mu 1 13 14.37181221080296 l mu 1 14 16.72674798964423 l mu 2 0 -0.25904424953637 l mu 2 1 0.03963583156255 l mu 2 2 0.45223360506513 l mu 2 3 1.04253764750275 l mu 2 4 1.80574379690781 l mu 2 5 2.74214680870500 l mu 2 6 3.85293669577045 l mu 2 7 5.13824720206635 l mu 2 8 6.59720504921207 l mu 2 9 8.22833644301700 l mu 2 10 10.02999730447183 l mu 2 11 12.00064075003960 l mu 2 12 14.13885809038979 l mu 2 13 16.44326904752842 l mu 2 14 18.91244093286599 l mu 3 0 0.07652824763415 l mu 3 1 0.42952694315724 l mu 3 2 0.96991824679812 l mu 3 3 1.69421786113580 l mu 3 4 2.60096172476280 l mu 3 5 3.68633170647163 l mu 3 6 4.94367356042080 l mu 3 7 6.36531470564541 l mu 3 8 7.94583431847071 l mu 3 9 9.68433270646385 l mu 3 10 11.58300360660755 l mu 3 11 13.64402321596882 l mu 3 12 15.86848482669422 l mu 3 13 18.25687512032213 l mu 3 14 20.80897380403587 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15