***************************************************** ***************************************************** 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, Nb7_1.pao # # # Nbbcc_opt.dat, Nb7b_1.pao # # # Nb2_opt.dat, Nb7c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Nb7.0 Log.print OFF # ON|OFF System.UseRestartfile YES # NO|YES, default=NO System.Restartfile Nb7.0 # 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 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 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=-3069.9500984818401 (Hartree) NormRD=12408.0797211383579 SCF= 2 Eeigen=-2648.3458372252180 (Hartree) NormRD=11771.4345891859939 SCF= 3 Eeigen=-2643.4341914886786 (Hartree) NormRD=11291.4362779081384 SCF= 4 Eeigen=-2634.0311606291930 (Hartree) NormRD=2794.2466892466491 SCF= 5 Eeigen=-2319.8189736469835 (Hartree) NormRD=314.9210036349142 SCF= 6 Eeigen=-2291.3422786137808 (Hartree) NormRD= 21.5847786412201 SCF= 7 Eeigen=-2289.3842064581554 (Hartree) NormRD= 1.0218376265641 SCF= 8 Eeigen=-2287.2067930245839 (Hartree) NormRD= 0.0369033196039 SCF= 9 Eeigen=-2287.7794853308778 (Hartree) NormRD= 0.0016071446810 SCF= 10 Eeigen=-2287.2418444077234 (Hartree) NormRD= 0.0000941972441 SCF= 11 Eeigen=-2287.5974586555958 (Hartree) NormRD= 0.0000311890550 SCF= 12 Eeigen=-2287.3400434143518 (Hartree) NormRD= 0.0000136251343 SCF= 13 Eeigen=-2287.5249599499612 (Hartree) NormRD= 0.0000071606262 SCF= 14 Eeigen=-2287.3919365739566 (Hartree) NormRD= 0.0000036798487 SCF= 15 Eeigen=-2287.4878128813639 (Hartree) NormRD= 0.0000019119890 SCF= 16 Eeigen=-2287.4187499709437 (Hartree) NormRD= 0.0000009919616 SCF= 17 Eeigen=-2287.4685178113723 (Hartree) NormRD= 0.0000005150518 SCF= 18 Eeigen=-2287.4326567598323 (Hartree) NormRD= 0.0000002674187 SCF= 19 Eeigen=-2287.4584973203973 (Hartree) NormRD= 0.0000001388524 SCF= 20 Eeigen=-2287.4398768515412 (Hartree) NormRD= 0.0000000720978 SCF= 21 Eeigen=-2287.4532942945875 (Hartree) NormRD= 0.0000000374363 SCF= 22 Eeigen=-2287.4436257967254 (Hartree) NormRD= 0.0000000194386 SCF= 23 Eeigen=-2287.4505927440646 (Hartree) NormRD= 0.0000000100933 SCF= 24 Eeigen=-2287.4455724460117 (Hartree) NormRD= 0.0000000052409 SCF= 25 Eeigen=-2287.4491899866139 (Hartree) NormRD= 0.0000000027213 SCF= 26 Eeigen=-2287.4465832346727 (Hartree) NormRD= 0.0000000014130 SCF= 27 Eeigen=-2287.4484616201498 (Hartree) NormRD= 0.0000000007337 SCF= 28 Eeigen=-2287.4471080888529 (Hartree) NormRD= 0.0000000003810 SCF= 29 Eeigen=-2287.4478236816913 (Hartree) NormRD= 0.0000000000262 SCF= 30 Eeigen=-2287.4477521543827 (Hartree) NormRD= 0.0000000000071 SCF= 31 Eeigen=-2287.4477511815567 (Hartree) NormRD= 0.0000000000069 SCF= 32 Eeigen=-2287.4477510176080 (Hartree) NormRD= 0.0000000000069 SCF= 33 Eeigen=-2287.4477508540108 (Hartree) NormRD= 0.0000000000068 SCF= 34 Eeigen=-2287.4477506907642 (Hartree) NormRD= 0.0000000000068 SCF= 35 Eeigen=-2287.4477505278669 (Hartree) NormRD= 0.0000000000068 SCF= 36 Eeigen=-2287.4477503653256 (Hartree) NormRD= 0.0000000000067 SCF= 37 Eeigen=-2287.4477502031291 (Hartree) NormRD= 0.0000000000067 SCF= 38 Eeigen=-2287.4477500412813 (Hartree) NormRD= 0.0000000000067 SCF= 39 Eeigen=-2287.4477498797824 (Hartree) NormRD= 0.0000000000067 SCF= 40 Eeigen=-2287.4477497186426 (Hartree) NormRD= 0.0000000000066 SCF= 41 Eeigen=-2287.4477495578371 (Hartree) NormRD= 0.0000000000066 SCF= 42 Eeigen=-2287.4477493973923 (Hartree) NormRD= 0.0000000000066 SCF= 43 Eeigen=-2287.4477492372766 (Hartree) NormRD= 0.0000000000065 SCF= 44 Eeigen=-2287.4477490775048 (Hartree) NormRD= 0.0000000000065 SCF= 45 Eeigen=-2287.4477489180822 (Hartree) NormRD= 0.0000000000065 SCF= 46 Eeigen=-2287.4477487589975 (Hartree) NormRD= 0.0000000000065 SCF= 47 Eeigen=-2287.4477486002579 (Hartree) NormRD= 0.0000000000064 SCF= 48 Eeigen=-2287.4477484418458 (Hartree) NormRD= 0.0000000000064 SCF= 49 Eeigen=-2287.4477482837856 (Hartree) NormRD= 0.0000000000064 SCF= 50 Eeigen=-2287.4477481260665 (Hartree) NormRD= 0.0000000000063 SCF= 51 Eeigen=-2287.4477479686934 (Hartree) NormRD= 0.0000000000063 SCF= 52 Eeigen=-2287.4477478116451 (Hartree) NormRD= 0.0000000000063 SCF= 53 Eeigen=-2287.4477476549555 (Hartree) NormRD= 0.0000000000063 SCF= 54 Eeigen=-2287.4477474985702 (Hartree) NormRD= 0.0000000000062 SCF= 55 Eeigen=-2287.4477473425432 (Hartree) NormRD= 0.0000000000062 SCF= 56 Eeigen=-2287.4477471868313 (Hartree) NormRD= 0.0000000000062 SCF= 57 Eeigen=-2287.4477470314773 (Hartree) NormRD= 0.0000000000062 SCF= 58 Eeigen=-2287.4477468764426 (Hartree) NormRD= 0.0000000000061 SCF= 59 Eeigen=-2287.4477467217594 (Hartree) NormRD= 0.0000000000061 SCF= 60 Eeigen=-2287.4477465674054 (Hartree) NormRD= 0.0000000000061 SCF= 61 Eeigen=-2287.4477464133779 (Hartree) NormRD= 0.0000000000061 SCF= 62 Eeigen=-2287.4477462596765 (Hartree) NormRD= 0.0000000000060 SCF= 63 Eeigen=-2287.4477461063152 (Hartree) NormRD= 0.0000000000060 SCF= 64 Eeigen=-2287.4477459532745 (Hartree) NormRD= 0.0000000000060 SCF= 65 Eeigen=-2287.4477458005676 (Hartree) NormRD= 0.0000000000060 SCF= 66 Eeigen=-2287.4477456481927 (Hartree) NormRD= 0.0000000000059 SCF= 67 Eeigen=-2287.4477454961457 (Hartree) NormRD= 0.0000000000059 SCF= 68 Eeigen=-2287.4477453444210 (Hartree) NormRD= 0.0000000000059 SCF= 69 Eeigen=-2287.4477451930206 (Hartree) NormRD= 0.0000000000058 SCF= 70 Eeigen=-2287.4477450419554 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -690.6153713527754 n= 2 l= 0 -96.6548907678381 n= 2 l= 1 -86.3401230177485 n= 3 l= 0 -16.1765660025566 n= 3 l= 1 -12.8000695779057 n= 3 l= 2 -7.2713167535220 n= 4 l= 0 -2.1982800541724 n= 4 l= 1 -1.3177314693803 n= 4 l= 2 -0.1391140022304 n= 5 l= 0 -0.1397373775764 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2287.4477450419554 Ekin = 3940.3694656610646 EHart = 1566.9249786508167 Exc = -119.1625891466160 Eec = -9207.0773075625457 Etot = Ekin + EHart + Exc + Eec Etot = -3818.9454523972804 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.19830026601640 l mu 0 1 -0.14374313934771 l mu 0 2 0.32461329559780 l mu 0 3 1.04148952913054 l mu 0 4 2.02735268865869 l mu 0 5 3.24647927396639 l mu 0 6 4.67269276720384 l mu 0 7 6.28388906001283 l mu 0 8 8.07287440200392 l mu 0 9 10.05343438364280 l mu 0 10 12.24689658191842 l mu 0 11 14.66283975396263 l mu 0 12 17.29765973123848 l mu 0 13 20.14465745315572 l mu 0 14 23.20116489776061 l mu 1 0 -1.31774835239048 l mu 1 1 0.00707507711130 l mu 1 2 0.48566842293339 l mu 1 3 1.24548249073133 l mu 1 4 2.26836961836529 l mu 1 5 3.53064410884620 l mu 1 6 5.01792080605802 l mu 1 7 6.71825823483186 l mu 1 8 8.62469095992284 l mu 1 9 10.73578791441189 l mu 1 10 13.05458758221832 l mu 1 11 15.58523159671132 l mu 1 12 18.32961559813562 l mu 1 13 21.28685855913238 l mu 1 14 24.45508173150812 l mu 2 0 -0.13909725664178 l mu 2 1 0.25206681629268 l mu 2 2 0.81299146942592 l mu 2 3 1.63151267700623 l mu 2 4 2.68592326306502 l mu 2 5 3.96664316751280 l mu 2 6 5.46883924506072 l mu 2 7 7.19077207157186 l mu 2 8 9.13457523258138 l mu 2 9 11.30273723532200 l mu 2 10 13.69498190733018 l mu 2 11 16.30808025755757 l mu 2 12 19.13753705128384 l mu 2 13 22.17978123342241 l mu 2 14 25.43363134540483 l mu 3 0 0.33576566802333 l mu 3 1 0.78335358140290 l mu 3 2 1.38490588269119 l mu 3 3 2.19999126615462 l mu 3 4 3.25124593251238 l mu 3 5 4.53818515966585 l mu 3 6 6.06258960125388 l mu 3 7 7.82529934297104 l mu 3 8 9.82451280185995 l mu 3 9 12.05633040663848 l mu 3 10 14.51522329304409 l mu 3 11 17.19551986841203 l mu 3 12 20.09316205582090 l mu 3 13 23.20657754271943 l mu 3 14 26.53623682303438 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15