***************************************************** ***************************************************** 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 3 # # Au_opt.dat, Au7a_1.pao # # # Aufcc_opt.dat, Au7b_1.pao # # # Au2_opt.dat, Au7c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Au7.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Au7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 79 max.occupied.N 6 total.electron 79.0 valence.electron 17.0 # # parameters for solving 1D-differential equations # grid.xmin -10.0 # 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 1000 # 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 0.300 # 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 2 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.20 # default=smallest_cutoff_vps local.origin.ratio 2.50 # 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 0.2 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 7.0 # 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 -4.000 # default=-3.000 (Hartree) search.UpperE 50.000 # default=20.000 (Hartree) num.of.partition 4000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-15319.5785109179142 (Hartree) NormRD=35354.6392657683100 SCF= 2 Eeigen=-11926.4705235357469 (Hartree) NormRD=23841.6816380413038 SCF= 3 Eeigen=-11925.6269974090446 (Hartree) NormRD=23694.0783695420760 SCF= 4 Eeigen=-11913.5883609300417 (Hartree) NormRD=10913.7634394249581 SCF= 5 Eeigen=-11905.6404739093359 (Hartree) NormRD=5499.5372403424990 SCF= 6 Eeigen=-11804.5403717902864 (Hartree) NormRD=2701.9018953308155 SCF= 7 Eeigen=-11758.8665219187751 (Hartree) NormRD=1329.7236859046216 SCF= 8 Eeigen=-11739.3382919723026 (Hartree) NormRD=640.5215789945563 SCF= 9 Eeigen=-11729.7724657492217 (Hartree) NormRD=308.7079946542212 SCF= 10 Eeigen=-11724.1843699215406 (Hartree) NormRD=148.9134590321773 SCF= 11 Eeigen=-11720.7153098795152 (Hartree) NormRD= 71.8776504616429 SCF= 12 Eeigen=-11718.5021214164917 (Hartree) NormRD= 34.7117414712259 SCF= 13 Eeigen=-11717.0689269171471 (Hartree) NormRD= 16.7706259536030 SCF= 14 Eeigen=-11716.1322280703807 (Hartree) NormRD= 8.1056858866180 SCF= 15 Eeigen=-11715.5162514993044 (Hartree) NormRD= 3.9190488853379 SCF= 16 Eeigen=-11715.1094217146456 (Hartree) NormRD= 1.8954321591761 SCF= 17 Eeigen=-11714.8398700637335 (Hartree) NormRD= 0.9169824643660 SCF= 18 Eeigen=-11714.6608250942936 (Hartree) NormRD= 0.4437406949464 SCF= 19 Eeigen=-11714.5416655983900 (Hartree) NormRD= 0.2147852281778 SCF= 20 Eeigen=-11714.4622187355981 (Hartree) NormRD= 0.1039869701930 SCF= 21 Eeigen=-11714.4091770386549 (Hartree) NormRD= 0.0503554021930 SCF= 22 Eeigen=-11714.3737083417800 (Hartree) NormRD= 0.0243893232912 SCF= 23 Eeigen=-11714.3499681618432 (Hartree) NormRD= 0.0118150208834 SCF= 24 Eeigen=-11714.3340513815419 (Hartree) NormRD= 0.0057246015331 SCF= 25 Eeigen=-11714.3233751898952 (Hartree) NormRD= 0.0027741347599 SCF= 26 Eeigen=-11714.3161986625000 (Hartree) NormRD= 0.0013445505989 SCF= 27 Eeigen=-11714.3113772167344 (Hartree) NormRD= 0.0006517639281 SCF= 28 Eeigen=-11714.3081268972492 (Hartree) NormRD= 0.0003159828090 SCF= 29 Eeigen=-11714.3059413282099 (Hartree) NormRD= 0.0001532122628 SCF= 30 Eeigen=-11714.3044625351304 (Hartree) NormRD= 0.0000742980364 SCF= 31 Eeigen=-11714.3034688633270 (Hartree) NormRD= 0.0000360340034 SCF= 32 Eeigen=-11714.3027927056519 (Hartree) NormRD= 0.0000174781745 SCF= 33 Eeigen=-11714.3023402401814 (Hartree) NormRD= 0.0000084786435 SCF= 34 Eeigen=-11714.3020290756940 (Hartree) NormRD= 0.0000041133942 SCF= 35 Eeigen=-11714.3018234868305 (Hartree) NormRD= 0.0000019958014 SCF= 36 Eeigen=-11714.3016787100187 (Hartree) NormRD= 0.0000009684420 SCF= 37 Eeigen=-11714.3015866452060 (Hartree) NormRD= 0.0000004699702 SCF= 38 Eeigen=-11714.3015172547111 (Hartree) NormRD= 0.0000002280861 SCF= 39 Eeigen=-11714.3014725542525 (Hartree) NormRD= 0.0000001107053 SCF= 40 Eeigen=-11714.3014443757947 (Hartree) NormRD= 0.0000000537375 SCF= 41 Eeigen=-11714.3014263337354 (Hartree) NormRD= 0.0000000260864 SCF= 42 Eeigen=-11714.3014098029889 (Hartree) NormRD= 0.0000000126642 SCF= 43 Eeigen=-11714.3014031602324 (Hartree) NormRD= 0.0000000061485 SCF= 44 Eeigen=-11714.3013904727450 (Hartree) NormRD= 0.0000000029851 SCF= 45 Eeigen=-11714.3013868685466 (Hartree) NormRD= 0.0000000014495 SCF= 46 Eeigen=-11714.3013820843771 (Hartree) NormRD= 0.0000000007039 SCF= 47 Eeigen=-11714.3013813426769 (Hartree) NormRD= 0.0000000003418 SCF= 48 Eeigen=-11714.3013779427274 (Hartree) NormRD= 0.0000000002115 SCF= 49 Eeigen=-11714.3013779223802 (Hartree) NormRD= 0.0000000001818 SCF= 50 Eeigen=-11714.3013777823726 (Hartree) NormRD= 0.0000000001762 SCF= 51 Eeigen=-11714.3013777517626 (Hartree) NormRD= 0.0000000001752 SCF= 52 Eeigen=-11714.3013777370543 (Hartree) NormRD= 0.0000000001749 SCF= 53 Eeigen=-11714.3013777259821 (Hartree) NormRD= 0.0000000001745 SCF= 54 Eeigen=-11714.3013777154247 (Hartree) NormRD= 0.0000000001742 SCF= 55 Eeigen=-11714.3013777049255 (Hartree) NormRD= 0.0000000001738 SCF= 56 Eeigen=-11714.3013776944863 (Hartree) NormRD= 0.0000000001735 SCF= 57 Eeigen=-11714.3013776840435 (Hartree) NormRD= 0.0000000001731 SCF= 58 Eeigen=-11714.3013776735334 (Hartree) NormRD= 0.0000000001728 SCF= 59 Eeigen=-11714.3013776631215 (Hartree) NormRD= 0.0000000001724 SCF= 60 Eeigen=-11714.3013776527841 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2962.3526766079531 n= 2 l= 0 -522.5212147494531 n= 2 l= 1 -452.1198981739631 n= 3 l= 0 -123.3265996316212 n= 3 l= 1 -102.8841514693263 n= 3 l= 2 -80.9230544307264 n= 4 l= 0 -26.7590797928195 n= 4 l= 1 -20.0476309743098 n= 4 l= 2 -11.9542197121720 n= 4 l= 3 -2.9732407454398 n= 5 l= 0 -3.9619883560553 n= 5 l= 1 -2.1853780598771 n= 5 l= 2 -0.2437157678216 n= 6 l= 0 -0.2006377687625 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -11714.3013776527841 Ekin = 21512.2157764903095 EHart = 7398.1551751850775 Exc = -359.3722644738828 Eec = -47555.7117794762598 Etot = Ekin + EHart + Exc + Eec Etot = -19004.7130922747565 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.20064082362611 l mu 0 1 0.25278895298302 l mu 0 2 0.91455861788897 l mu 0 3 1.80839808510287 l mu 0 4 2.84747407250692 l mu 0 5 3.99610943043318 l mu 0 6 5.33794728842091 l mu 0 7 6.91216859291289 l mu 0 8 8.70099034149690 l mu 0 9 10.70402595535807 l mu 0 10 12.92223982098603 l mu 0 11 15.35095429451536 l mu 0 12 17.99093630167597 l mu 0 13 20.84391097304488 l mu 0 14 23.90828143456294 l mu 1 0 -2.18541247819497 l mu 1 1 0.01518350386185 l mu 1 2 0.44301403702485 l mu 1 3 1.16951772465827 l mu 1 4 2.16394426281123 l mu 1 5 3.40877493050330 l mu 1 6 4.88912296924918 l mu 1 7 6.59237359744327 l mu 1 8 8.50807518415679 l mu 1 9 10.62948818735554 l mu 1 10 12.95510740064521 l mu 1 11 15.48803078495478 l mu 1 12 18.23274803457571 l mu 1 13 21.19172968314494 l mu 1 14 24.36437553338008 l mu 2 0 -0.24371733142211 l mu 2 1 0.25585510578240 l mu 2 2 0.80221656194090 l mu 2 3 1.61429115078887 l mu 2 4 2.67382487361902 l mu 2 5 3.96946357066405 l mu 2 6 5.49163719994805 l mu 2 7 7.23485069028142 l mu 2 8 9.19831437276477 l mu 2 9 11.38262608638741 l mu 2 10 13.78634747327100 l mu 2 11 16.40650729298935 l mu 2 12 19.24123549109971 l mu 2 13 22.29033922265726 l mu 2 14 25.55368535461976 l mu 3 0 0.38698864555924 l mu 3 1 0.86907749330398 l mu 3 2 1.51288213852550 l mu 3 3 2.37217868114837 l mu 3 4 3.47992241422111 l mu 3 5 4.83982074945537 l mu 3 6 6.44527426682177 l mu 3 7 8.28453203515911 l mu 3 8 10.34613507692740 l mu 3 9 12.62497454552087 l mu 3 10 15.12220740872322 l mu 3 11 17.83903215439001 l mu 3 12 20.77325079608668 l mu 3 13 23.92215417334800 l mu 3 14 27.28530854542771 l mu 4 0 0.60836525876782 l mu 4 1 1.27505920419398 l mu 4 2 2.14877007153120 l mu 4 3 3.25609610941945 l mu 4 4 4.58179358076038 l mu 4 5 6.11148452412751 l mu 4 6 7.85294867146935 l mu 4 7 9.80785154201919 l mu 4 8 11.98097756736910 l mu 4 9 14.37751238854056 l mu 4 10 16.99446516097446 l mu 4 11 19.83054982362206 l mu 4 12 22.88443538529014 l mu 4 13 26.15487095039339 l mu 4 14 29.63978404417670 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15