***************************************************** ***************************************************** 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 # # Pt_opt.dat, Pt9a_1.pao # # # Ptfcc_opt.dat, Pt9b_1.pao # # # Pt2_opt.dat, Pt9c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Pt9.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Pt9.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 78 max.occupied.N 6 total.electron 78.0 valence.electron 16.0 # # 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 500 # default=2000 # # SCF # scf.maxIter 70 # 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 0.400 # 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 5 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 2.15 # default=smallest_cutoff_vps local.origin.ratio 2.10 # 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 0.2 # 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 9.0 # 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 2000 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-14655.8450019647062 (Hartree) NormRD=222289.2274123664538 SCF= 2 Eeigen=-12580.8742002693161 (Hartree) NormRD=225086.3307399167097 SCF= 3 Eeigen=-12354.5367149262693 (Hartree) NormRD=211725.3018129056145 SCF= 4 Eeigen=-12356.4766837142452 (Hartree) NormRD=204381.5736473600264 SCF= 5 Eeigen=-12690.5316406182137 (Hartree) NormRD=67807.0758647532493 SCF= 6 Eeigen=-11572.5905120488605 (Hartree) NormRD=22488.8926295493693 SCF= 7 Eeigen=-11395.6921546432313 (Hartree) NormRD=7577.1889958621277 SCF= 8 Eeigen=-11350.1991516190537 (Hartree) NormRD=2589.2586258574688 SCF= 9 Eeigen=-11337.8684309910332 (Hartree) NormRD=892.1892753089204 SCF= 10 Eeigen=-11337.1004689662277 (Hartree) NormRD=309.6405288155772 SCF= 11 Eeigen=-11338.7609353659827 (Hartree) NormRD=108.0919918620898 SCF= 12 Eeigen=-11339.7435784168847 (Hartree) NormRD= 37.9128911756717 SCF= 13 Eeigen=-11339.9266406232982 (Hartree) NormRD= 13.3487665124766 SCF= 14 Eeigen=-11339.7843490000978 (Hartree) NormRD= 4.7142719476958 SCF= 15 Eeigen=-11339.5708714891443 (Hartree) NormRD= 1.6688772988491 SCF= 16 Eeigen=-11339.3779250114731 (Hartree) NormRD= 0.5918856159159 SCF= 17 Eeigen=-11339.2288882450066 (Hartree) NormRD= 0.2102157485830 SCF= 18 Eeigen=-11339.1222096666625 (Hartree) NormRD= 0.0747402222968 SCF= 19 Eeigen=-11339.0491923611826 (Hartree) NormRD= 0.0265940274885 SCF= 20 Eeigen=-11339.0006825892779 (Hartree) NormRD= 0.0094680209961 SCF= 21 Eeigen=-11338.9691164656069 (Hartree) NormRD= 0.0033721389156 SCF= 22 Eeigen=-11338.9488940283900 (Hartree) NormRD= 0.0012013388254 SCF= 23 Eeigen=-11338.9360861264940 (Hartree) NormRD= 0.0004280509826 SCF= 24 Eeigen=-11338.9280612044568 (Hartree) NormRD= 0.0001525325032 SCF= 25 Eeigen=-11338.9230671019759 (Hartree) NormRD= 0.0000543551935 SCF= 26 Eeigen=-11338.9199799237085 (Hartree) NormRD= 0.0000193692661 SCF= 27 Eeigen=-11338.9180816213266 (Hartree) NormRD= 0.0000069018447 SCF= 28 Eeigen=-11338.9169121822379 (Hartree) NormRD= 0.0000024591562 SCF= 29 Eeigen=-11338.9162052547290 (Hartree) NormRD= 0.0000008761425 SCF= 30 Eeigen=-11338.9157749269707 (Hartree) NormRD= 0.0000003121205 SCF= 31 Eeigen=-11338.9155148098489 (Hartree) NormRD= 0.0000001111803 SCF= 32 Eeigen=-11338.9153506953826 (Hartree) NormRD= 0.0000000395979 SCF= 33 Eeigen=-11338.9152580670852 (Hartree) NormRD= 0.0000000141028 SCF= 34 Eeigen=-11338.9152015038035 (Hartree) NormRD= 0.0000000050221 SCF= 35 Eeigen=-11338.9151687088888 (Hartree) NormRD= 0.0000000017883 SCF= 36 Eeigen=-11338.9151421740062 (Hartree) NormRD= 0.0000000006365 SCF= 37 Eeigen=-11338.9151338801166 (Hartree) NormRD= 0.0000000002267 SCF= 38 Eeigen=-11338.9151285035350 (Hartree) NormRD= 0.0000000001252 SCF= 39 Eeigen=-11338.9151276732173 (Hartree) NormRD= 0.0000000001111 SCF= 40 Eeigen=-11338.9151274644846 (Hartree) NormRD= 0.0000000001095 SCF= 41 Eeigen=-11338.9151273975676 (Hartree) NormRD= 0.0000000001093 SCF= 42 Eeigen=-11338.9151273444568 (Hartree) NormRD= 0.0000000001090 SCF= 43 Eeigen=-11338.9151272982617 (Hartree) NormRD= 0.0000000001088 SCF= 44 Eeigen=-11338.9151272555191 (Hartree) NormRD= 0.0000000001086 SCF= 45 Eeigen=-11338.9151272145136 (Hartree) NormRD= 0.0000000001084 SCF= 46 Eeigen=-11338.9151271744249 (Hartree) NormRD= 0.0000000001082 SCF= 47 Eeigen=-11338.9151271348546 (Hartree) NormRD= 0.0000000001079 SCF= 48 Eeigen=-11338.9151270956008 (Hartree) NormRD= 0.0000000001077 SCF= 49 Eeigen=-11338.9151270565108 (Hartree) NormRD= 0.0000000001075 SCF= 50 Eeigen=-11338.9151270175735 (Hartree) NormRD= 0.0000000001073 SCF= 51 Eeigen=-11338.9151269787344 (Hartree) NormRD= 0.0000000001071 SCF= 52 Eeigen=-11338.9151269400027 (Hartree) NormRD= 0.0000000001069 SCF= 53 Eeigen=-11338.9151269013928 (Hartree) NormRD= 0.0000000001066 SCF= 54 Eeigen=-11338.9151268628775 (Hartree) NormRD= 0.0000000001064 SCF= 55 Eeigen=-11338.9151268244223 (Hartree) NormRD= 0.0000000001062 SCF= 56 Eeigen=-11338.9151267860580 (Hartree) NormRD= 0.0000000001060 SCF= 57 Eeigen=-11338.9151267478046 (Hartree) NormRD= 0.0000000001058 SCF= 58 Eeigen=-11338.9151267096713 (Hartree) NormRD= 0.0000000001056 SCF= 59 Eeigen=-11338.9151266715871 (Hartree) NormRD= 0.0000000001054 SCF= 60 Eeigen=-11338.9151266335703 (Hartree) NormRD= 0.0000000001051 SCF= 61 Eeigen=-11338.9151265956571 (Hartree) NormRD= 0.0000000001049 SCF= 62 Eeigen=-11338.9151265578512 (Hartree) NormRD= 0.0000000001047 SCF= 63 Eeigen=-11338.9151265201162 (Hartree) NormRD= 0.0000000001045 SCF= 64 Eeigen=-11338.9151264825232 (Hartree) NormRD= 0.0000000001043 SCF= 65 Eeigen=-11338.9151264449501 (Hartree) NormRD= 0.0000000001041 SCF= 66 Eeigen=-11338.9151264074444 (Hartree) NormRD= 0.0000000001039 SCF= 67 Eeigen=-11338.9151263700696 (Hartree) NormRD= 0.0000000001037 SCF= 68 Eeigen=-11338.9151263327913 (Hartree) NormRD= 0.0000000001035 SCF= 69 Eeigen=-11338.9151262955766 (Hartree) NormRD= 0.0000000001033 SCF= 70 Eeigen=-11338.9151262584692 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -2876.3716865982469 n= 2 l= 0 -505.1720313725989 n= 2 l= 1 -438.1792829281397 n= 3 l= 0 -118.6661923760203 n= 3 l= 1 -99.1352410747585 n= 3 l= 2 -77.8388396244725 n= 4 l= 0 -25.4975291551315 n= 4 l= 1 -19.0846749431789 n= 4 l= 2 -11.2631019379226 n= 4 l= 3 -2.5759880758001 n= 5 l= 0 -3.7307689311864 n= 5 l= 1 -2.0556334557260 n= 5 l= 2 -0.2245041405457 n= 6 l= 0 -0.2059290312143 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -11338.9151262584692 Ekin = 20761.4521205778074 EHart = 7173.2675195066367 Exc = -351.3672419861620 Eec = -45990.1754523427298 Etot = Ekin + EHart + Exc + Eec Etot = -18406.8230542444471 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.20592926459492 l mu 0 1 0.10105262571449 l mu 0 2 0.46643636062912 l mu 0 3 0.98345133559428 l mu 0 4 1.61152891287906 l mu 0 5 2.29263708965777 l mu 0 6 3.05038640020102 l mu 0 7 3.97683571151621 l mu 0 8 5.06823764504954 l mu 0 9 6.28548310347089 l mu 0 10 7.61142130200651 l mu 0 11 9.05541823306369 l mu 0 12 10.63182469339034 l mu 0 13 12.34109233904981 l mu 0 14 14.17586936487423 l mu 1 0 -2.05567879483949 l mu 1 1 -0.01883863120284 l mu 1 2 0.21881058442404 l mu 1 3 0.62356909471062 l mu 1 4 1.18910522285019 l mu 1 5 1.90756730941710 l mu 1 6 2.77306949198350 l mu 1 7 3.78065632230366 l mu 1 8 4.92613772952048 l mu 1 9 6.20568520950118 l mu 1 10 7.61568748707039 l mu 1 11 9.15283794147719 l mu 1 12 10.81438561182165 l mu 1 13 12.59847032511603 l mu 1 14 14.50438512235833 l mu 2 0 -0.22450582083359 l mu 2 1 0.13964672366762 l mu 2 2 0.44769806893719 l mu 2 3 0.90998870557077 l mu 2 4 1.52174773123403 l mu 2 5 2.27635141706916 l mu 2 6 3.17006071475268 l mu 2 7 4.19974647098146 l mu 2 8 5.36285140543347 l mu 2 9 6.65762102481629 l mu 2 10 8.08310238832175 l mu 2 11 9.63890012954690 l mu 2 12 11.32479199278577 l mu 2 13 13.14041432845103 l mu 2 14 15.08518204837928 l mu 3 0 0.23678270400120 l mu 3 1 0.55583715138911 l mu 3 2 0.99928965662791 l mu 3 3 1.58705141872464 l mu 3 4 2.31856545712029 l mu 3 5 3.18520127901475 l mu 3 6 4.17690825791236 l mu 3 7 5.28923125761693 l mu 3 8 6.52462990590440 l mu 3 9 7.88808336443843 l mu 3 10 9.38366444728707 l mu 3 11 11.01331207229823 l mu 3 12 12.77604268377280 l mu 3 13 14.66916861076356 l mu 3 14 16.69091835757119 l mu 4 0 0.36628836882565 l mu 4 1 0.77038118277084 l mu 4 2 1.29039775545953 l mu 4 3 1.93914128955644 l mu 4 4 2.72540058671264 l mu 4 5 3.65091100590318 l mu 4 6 4.71087477467790 l mu 4 7 5.89821250919663 l mu 4 8 7.20841652439413 l mu 4 9 8.64068983870652 l mu 4 10 10.19657402909396 l mu 4 11 11.87919224111897 l mu 4 12 13.69204092860914 l mu 4 13 15.63658219200532 l mu 4 14 17.71184107871316 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15