***************************************************** ***************************************************** 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 # # Nb_opt.dat, Nb11_1.pao # # # Nbbcc_opt.dat, Nb11b_1.pao # # # Nb2_opt.dat, Nb11c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Nb11.0 Log.print OFF # ON|OFF System.UseRestartfile YES # NO|YES, default=NO System.Restartfile Nb11.0 # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 41 max.occupied.N 5 total.electron 41.0 valence.electron 13.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.6 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # 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 0.800 # 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 8 Blochl.projector.num 3 # default=1 which means KB-form local.type polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.60 # default=smallest_cutoff_vps local.origin.ratio 2.30 # 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 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 on # ON|OFF pcc.ratio 0.1 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 11.0 # 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 50.000 # default=20.000 (Hartree) num.of.partition 1200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-3069.9501291691408 (Hartree) NormRD=12407.6979850588032 SCF= 2 Eeigen=-2648.3421423791997 (Hartree) NormRD=11771.3745370791166 SCF= 3 Eeigen=-2643.4196293264145 (Hartree) NormRD=11291.0289090766746 SCF= 4 Eeigen=-2633.9374941088413 (Hartree) NormRD=2796.6696322433418 SCF= 5 Eeigen=-2320.6598710422882 (Hartree) NormRD=315.0855283684512 SCF= 6 Eeigen=-2291.2311230688756 (Hartree) NormRD= 21.5841810160932 SCF= 7 Eeigen=-2290.3417595436690 (Hartree) NormRD= 1.0209601095501 SCF= 8 Eeigen=-2288.5049061306445 (Hartree) NormRD= 0.0368512112961 SCF= 9 Eeigen=-2289.1789082647529 (Hartree) NormRD= 0.0016210814150 SCF= 10 Eeigen=-2288.6101304097924 (Hartree) NormRD= 0.0001029308233 SCF= 11 Eeigen=-2289.0367372073124 (Hartree) NormRD= 0.0000419241908 SCF= 12 Eeigen=-2288.6988043681995 (Hartree) NormRD= 0.0000228571571 SCF= 13 Eeigen=-2288.9677889301561 (Hartree) NormRD= 0.0000146207438 SCF= 14 Eeigen=-2288.7532220886765 (Hartree) NormRD= 0.0000092494957 SCF= 15 Eeigen=-2288.9246194782995 (Hartree) NormRD= 0.0000059030164 SCF= 16 Eeigen=-2288.7876630741421 (Hartree) NormRD= 0.0000037668796 SCF= 17 Eeigen=-2288.8970932275456 (Hartree) NormRD= 0.0000024052992 SCF= 18 Eeigen=-2288.8096347806500 (Hartree) NormRD= 0.0000015360004 SCF= 19 Eeigen=-2288.8795200938384 (Hartree) NormRD= 0.0000009809264 SCF= 20 Eeigen=-2288.8236671554473 (Hartree) NormRD= 0.0000006264532 SCF= 21 Eeigen=-2288.8682991309406 (Hartree) NormRD= 0.0000004000756 SCF= 22 Eeigen=-2288.8326297504377 (Hartree) NormRD= 0.0000002555030 SCF= 23 Eeigen=-2288.8611337114507 (Hartree) NormRD= 0.0000001631737 SCF= 24 Eeigen=-2288.8383540818022 (Hartree) NormRD= 0.0000001042091 SCF= 25 Eeigen=-2288.8565579185483 (Hartree) NormRD= 0.0000000665524 SCF= 26 Eeigen=-2288.8420100226299 (Hartree) NormRD= 0.0000000425033 SCF= 27 Eeigen=-2288.8536357877010 (Hartree) NormRD= 0.0000000271443 SCF= 28 Eeigen=-2288.8443449404072 (Hartree) NormRD= 0.0000000173354 SCF= 29 Eeigen=-2288.8517696477711 (Hartree) NormRD= 0.0000000110711 SCF= 30 Eeigen=-2288.8458361501935 (Hartree) NormRD= 0.0000000070704 SCF= 31 Eeigen=-2288.8505778691369 (Hartree) NormRD= 0.0000000045154 SCF= 32 Eeigen=-2288.8467885095820 (Hartree) NormRD= 0.0000000028837 SCF= 33 Eeigen=-2288.8498167566208 (Hartree) NormRD= 0.0000000018417 SCF= 34 Eeigen=-2288.8473967312821 (Hartree) NormRD= 0.0000000011762 SCF= 35 Eeigen=-2288.8493306853784 (Hartree) NormRD= 0.0000000007511 SCF= 36 Eeigen=-2288.8477851587413 (Hartree) NormRD= 0.0000000004797 SCF= 37 Eeigen=-2288.8487128940242 (Hartree) NormRD= 0.0000000000592 SCF= 38 Eeigen=-2288.8485565006185 (Hartree) NormRD= 0.0000000000073 SCF= 39 Eeigen=-2288.8485532448622 (Hartree) NormRD= 0.0000000000068 SCF= 40 Eeigen=-2288.8485530613893 (Hartree) NormRD= 0.0000000000067 SCF= 41 Eeigen=-2288.8485528783049 (Hartree) NormRD= 0.0000000000067 SCF= 42 Eeigen=-2288.8485526956324 (Hartree) NormRD= 0.0000000000067 SCF= 43 Eeigen=-2288.8485525133847 (Hartree) NormRD= 0.0000000000067 SCF= 44 Eeigen=-2288.8485523315348 (Hartree) NormRD= 0.0000000000066 SCF= 45 Eeigen=-2288.8485521500752 (Hartree) NormRD= 0.0000000000066 SCF= 46 Eeigen=-2288.8485519690526 (Hartree) NormRD= 0.0000000000066 SCF= 47 Eeigen=-2288.8485517884342 (Hartree) NormRD= 0.0000000000065 SCF= 48 Eeigen=-2288.8485516082083 (Hartree) NormRD= 0.0000000000065 SCF= 49 Eeigen=-2288.8485514284021 (Hartree) NormRD= 0.0000000000065 SCF= 50 Eeigen=-2288.8485512490020 (Hartree) NormRD= 0.0000000000064 SCF= 51 Eeigen=-2288.8485510700002 (Hartree) NormRD= 0.0000000000064 SCF= 52 Eeigen=-2288.8485508913909 (Hartree) NormRD= 0.0000000000064 SCF= 53 Eeigen=-2288.8485507131923 (Hartree) NormRD= 0.0000000000064 SCF= 54 Eeigen=-2288.8485505353901 (Hartree) NormRD= 0.0000000000063 SCF= 55 Eeigen=-2288.8485503579955 (Hartree) NormRD= 0.0000000000063 SCF= 56 Eeigen=-2288.8485501810055 (Hartree) NormRD= 0.0000000000063 SCF= 57 Eeigen=-2288.8485500044003 (Hartree) NormRD= 0.0000000000062 SCF= 58 Eeigen=-2288.8485498282057 (Hartree) NormRD= 0.0000000000062 SCF= 59 Eeigen=-2288.8485496523867 (Hartree) NormRD= 0.0000000000062 SCF= 60 Eeigen=-2288.8485494769598 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -690.6411003563944 n= 2 l= 0 -96.6896186030260 n= 2 l= 1 -86.3759857544575 n= 3 l= 0 -16.2119198567561 n= 3 l= 1 -12.8356035928748 n= 3 l= 2 -7.3068344943505 n= 4 l= 0 -2.2325620849660 n= 4 l= 1 -1.3515906656001 n= 4 l= 2 -0.1694850773899 n= 5 l= 0 -0.1711337107026 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2288.8485494769598 Ekin = 3940.1272115209049 EHart = 1565.5146661201270 Exc = -119.0971328624344 Eec = -9205.4932302029392 Etot = Ekin + EHart + Exc + Eec Etot = -3818.9484854243419 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.23258362178248 l mu 0 1 -0.17472066646655 l mu 0 2 0.05124875862242 l mu 0 3 0.29322473514719 l mu 0 4 0.64425574522280 l mu 0 5 1.09887054602050 l mu 0 6 1.65073129178953 l mu 0 7 2.29551533148346 l mu 0 8 3.02933677466662 l mu 0 9 3.84822988710742 l mu 0 10 4.74835976536311 l mu 0 11 5.72648079504306 l mu 0 12 6.78068549113784 l mu 0 13 7.91120850391539 l mu 0 14 9.12052031964468 l mu 1 0 -1.35160869431809 l mu 1 1 -0.05044835311941 l mu 1 2 0.11830118385446 l mu 1 3 0.38380902895177 l mu 1 4 0.75300895667264 l mu 1 5 1.22274107032648 l mu 1 6 1.78910453801521 l mu 1 7 2.44892672072629 l mu 1 8 3.19976431389407 l mu 1 9 4.03936716321646 l mu 1 10 4.96568877924766 l mu 1 11 5.97702247922291 l mu 1 12 7.07207165211545 l mu 1 13 8.25001564064715 l mu 1 14 9.51056205997257 l mu 2 0 -0.16946797819458 l mu 2 1 0.07468660024749 l mu 2 2 0.26960787063181 l mu 2 3 0.56931239887819 l mu 2 4 0.96762338846096 l mu 2 5 1.45860992876396 l mu 2 6 2.04059966061282 l mu 2 7 2.71200001424352 l mu 2 8 3.47155492306114 l mu 2 9 4.31831205227383 l mu 2 10 5.25157601007684 l mu 2 11 6.27108115554771 l mu 2 12 7.37700948996900 l mu 2 13 8.56978804579048 l mu 2 14 9.84981727406824 l mu 3 0 0.14093617658921 l mu 3 1 0.33416442624696 l mu 3 2 0.59814838417124 l mu 3 3 0.93049158797244 l mu 3 4 1.33490486073565 l mu 3 5 1.82499881954895 l mu 3 6 2.40547898766103 l mu 3 7 3.07643749105776 l mu 3 8 3.83749149424363 l mu 3 9 4.68884032591765 l mu 3 10 5.63081738671766 l mu 3 11 6.66351866850523 l mu 3 12 7.78680905443835 l mu 3 13 9.00036573524795 l mu 3 14 10.30366774445245 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15