***************************************************** ***************************************************** 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 # # H_opt.dat, H7.0opt1.pao # # # H2O_opt.dat, H7.0opt2.pao # # # H2_opt.dat, H7.0opt3.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrentDir ./ # default=./ System.Name H7.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile H7.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 1 max.ocupied.N 1 total.electron 1.0 valence.electron 1.0 # # parameters for solving 1D-differential equations # grid.xmin -7.8 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.0 # 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 0.700 # 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 2 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 0 # default=0 local.cutoff 0.80 # default=smallest_cutoff_vps local.origin.ratio 4.20 # 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 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 0.2 # default=1.0 pcc.ratio.origin 6.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 7.0 # 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 80.000 # 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= -0.4239651187084 (Hartree) NormRD= 0.0113820036793 SCF= 2 Eeigen= -0.4714032381101 (Hartree) NormRD= 0.0139085752804 SCF= 3 Eeigen= -0.4711516969039 (Hartree) NormRD= 0.0138737206875 SCF= 4 Eeigen= -0.3675955867574 (Hartree) NormRD= 0.0032686497626 SCF= 5 Eeigen= -0.2898039549318 (Hartree) NormRD= 0.0002736414907 SCF= 6 Eeigen= -0.2549968590206 (Hartree) NormRD= 0.0000229918820 SCF= 7 Eeigen= -0.2416923029039 (Hartree) NormRD= 0.0000082460143 SCF= 8 Eeigen= -0.2372559492540 (Hartree) NormRD= 0.0000018265586 SCF= 9 Eeigen= -0.2362736554423 (Hartree) NormRD= 0.0000002343854 SCF= 10 Eeigen= -0.2360343195831 (Hartree) NormRD= 0.0000000244951 SCF= 11 Eeigen= -0.2359715211847 (Hartree) NormRD= 0.0000000023341 SCF= 12 Eeigen= -0.2359542025099 (Hartree) NormRD= 0.0000000002124 SCF= 13 Eeigen= -0.2359492806425 (Hartree) NormRD= 0.0000000000189 SCF= 14 Eeigen= -0.2359489786360 (Hartree) NormRD= 0.0000000000136 SCF= 15 Eeigen= -0.2359489737997 (Hartree) NormRD= 0.0000000000136 SCF= 16 Eeigen= -0.2359489720787 (Hartree) NormRD= 0.0000000000135 SCF= 17 Eeigen= -0.2359489703594 (Hartree) NormRD= 0.0000000000135 SCF= 18 Eeigen= -0.2359489686419 (Hartree) NormRD= 0.0000000000135 SCF= 19 Eeigen= -0.2359489669261 (Hartree) NormRD= 0.0000000000134 SCF= 20 Eeigen= -0.2359489652120 (Hartree) NormRD= 0.0000000000134 SCF= 21 Eeigen= -0.2359489634997 (Hartree) NormRD= 0.0000000000134 SCF= 22 Eeigen= -0.2359489617891 (Hartree) NormRD= 0.0000000000134 SCF= 23 Eeigen= -0.2359489600802 (Hartree) NormRD= 0.0000000000133 SCF= 24 Eeigen= -0.2359489583731 (Hartree) NormRD= 0.0000000000133 SCF= 25 Eeigen= -0.2359489566677 (Hartree) NormRD= 0.0000000000133 SCF= 26 Eeigen= -0.2359489549640 (Hartree) NormRD= 0.0000000000133 SCF= 27 Eeigen= -0.2359489532620 (Hartree) NormRD= 0.0000000000132 SCF= 28 Eeigen= -0.2359489515618 (Hartree) NormRD= 0.0000000000132 SCF= 29 Eeigen= -0.2359489498633 (Hartree) NormRD= 0.0000000000132 SCF= 30 Eeigen= -0.2359489481665 (Hartree) NormRD= 0.0000000000132 SCF= 31 Eeigen= -0.2359489464714 (Hartree) NormRD= 0.0000000000131 SCF= 32 Eeigen= -0.2359489447780 (Hartree) NormRD= 0.0000000000131 SCF= 33 Eeigen= -0.2359489430864 (Hartree) NormRD= 0.0000000000131 SCF= 34 Eeigen= -0.2359489413965 (Hartree) NormRD= 0.0000000000130 SCF= 35 Eeigen= -0.2359489397082 (Hartree) NormRD= 0.0000000000130 SCF= 36 Eeigen= -0.2359489380217 (Hartree) NormRD= 0.0000000000130 SCF= 37 Eeigen= -0.2359489363369 (Hartree) NormRD= 0.0000000000130 SCF= 38 Eeigen= -0.2359489346538 (Hartree) NormRD= 0.0000000000129 SCF= 39 Eeigen= -0.2359489329724 (Hartree) NormRD= 0.0000000000129 SCF= 40 Eeigen= -0.2359489312927 (Hartree) NormRD= 0.0000000000129 SCF= 41 Eeigen= -0.2359489296147 (Hartree) NormRD= 0.0000000000129 SCF= 42 Eeigen= -0.2359489279384 (Hartree) NormRD= 0.0000000000128 SCF= 43 Eeigen= -0.2359489262638 (Hartree) NormRD= 0.0000000000128 SCF= 44 Eeigen= -0.2359489245909 (Hartree) NormRD= 0.0000000000128 SCF= 45 Eeigen= -0.2359489229197 (Hartree) NormRD= 0.0000000000128 SCF= 46 Eeigen= -0.2359489212502 (Hartree) NormRD= 0.0000000000127 SCF= 47 Eeigen= -0.2359489195824 (Hartree) NormRD= 0.0000000000127 SCF= 48 Eeigen= -0.2359489179162 (Hartree) NormRD= 0.0000000000127 SCF= 49 Eeigen= -0.2359489162518 (Hartree) NormRD= 0.0000000000127 SCF= 50 Eeigen= -0.2359489145890 (Hartree) NormRD= 0.0000000000126 SCF= 51 Eeigen= -0.2359489129279 (Hartree) NormRD= 0.0000000000126 SCF= 52 Eeigen= -0.2359489112685 (Hartree) NormRD= 0.0000000000126 SCF= 53 Eeigen= -0.2359489096108 (Hartree) NormRD= 0.0000000000126 SCF= 54 Eeigen= -0.2359489079547 (Hartree) NormRD= 0.0000000000125 SCF= 55 Eeigen= -0.2359489063003 (Hartree) NormRD= 0.0000000000125 SCF= 56 Eeigen= -0.2359489046476 (Hartree) NormRD= 0.0000000000125 SCF= 57 Eeigen= -0.2359489029966 (Hartree) NormRD= 0.0000000000125 SCF= 58 Eeigen= -0.2359489013473 (Hartree) NormRD= 0.0000000000124 SCF= 59 Eeigen= -0.2359488996996 (Hartree) NormRD= 0.0000000000124 SCF= 60 Eeigen= -0.2359488980536 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -0.2359488980536 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -0.2359488980536 Ekin = 0.4520631609581 EHart = 0.2923661178131 Exc = -0.2531788696340 Eec = -0.9495791539934 Etot = Ekin + EHart + Exc + Eec Etot = -0.4583287448561 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -0.23595211038442 l mu 0 1 0.14109389991827 l mu 0 2 0.61751730037441 l mu 0 3 1.31890671598573 l mu 0 4 2.24052765608302 l mu 0 5 3.37954791544661 l mu 0 6 4.73488369825610 l mu 0 7 6.30608874470710 l mu 0 8 8.09282718517299 l mu 0 9 10.09464035732420 l mu 0 10 12.31085267019158 l mu 0 11 14.74057314485273 l mu 0 12 17.38277845742691 l mu 0 13 20.23645090753857 l mu 0 14 23.30073926597344 l mu 1 0 0.10914684890465 l mu 1 1 0.47776040452236 l mu 1 2 1.06988680483686 l mu 1 3 1.88261331124981 l mu 1 4 2.91175885838084 l mu 1 5 4.15601184789448 l mu 1 6 5.61454131060210 l mu 1 7 7.28681796296307 l mu 1 8 9.17254361476158 l mu 1 9 11.27156766390586 l mu 1 10 13.58381334569800 l mu 1 11 16.10921637499960 l mu 1 12 18.84767560575107 l mu 1 13 21.79902110024685 l mu 1 14 24.96300480798286 l mu 2 0 0.27851528500170 l mu 2 1 0.76970400958463 l mu 2 2 1.47576814497054 l mu 2 3 2.39881523735167 l mu 2 4 3.53713346447754 l mu 2 5 4.88953751868038 l mu 2 6 6.45534884931636 l mu 2 7 8.23403284747429 l mu 2 8 10.22511394027682 l mu 2 9 12.42817774686350 l mu 2 10 14.84290056421529 l mu 2 11 17.46908905545253 l mu 2 12 20.30671159798764 l mu 2 13 23.35590165377663 l mu 2 14 26.61692352756467 l mu 3 0 0.45825061957646 l mu 3 1 1.06654381839715 l mu 3 2 1.88624374869403 l mu 3 3 2.91939979856245 l mu 3 4 4.16646052677101 l mu 3 5 5.62687707720656 l mu 3 6 7.30023313346585 l mu 3 7 9.18625176593100 l mu 3 8 11.28471141135206 l mu 3 9 13.59539968869089 l mu 3 10 16.11809151322421 l mu 3 11 18.85254290839920 l mu 3 12 21.79850302519949 l mu 3 13 24.95574225321088 l mu 3 14 28.32409022622436 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15