***************************************************** ***************************************************** 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, Nb9_1.pao # # # Nbbcc_opt.dat, Nb9b_1.pao # # # Nb2_opt.dat, Nb9c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Nb9.0 Log.print OFF # ON|OFF System.UseRestartfile YES # NO|YES, default=NO System.Restartfile Nb9.0 # 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 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 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=-3069.9501415694517 (Hartree) NormRD=12404.4912873658886 SCF= 2 Eeigen=-2648.3436976322018 (Hartree) NormRD=11771.4015919100621 SCF= 3 Eeigen=-2643.3911714064966 (Hartree) NormRD=11288.7743870791583 SCF= 4 Eeigen=-2633.4248091191653 (Hartree) NormRD=2796.0565828923463 SCF= 5 Eeigen=-2321.1204913032798 (Hartree) NormRD=314.8936396108767 SCF= 6 Eeigen=-2291.0925133078922 (Hartree) NormRD= 21.5662718809022 SCF= 7 Eeigen=-2290.3639379361393 (Hartree) NormRD= 1.0208050329892 SCF= 8 Eeigen=-2288.2079707249122 (Hartree) NormRD= 0.0368657504232 SCF= 9 Eeigen=-2289.0364417518217 (Hartree) NormRD= 0.0017053916931 SCF= 10 Eeigen=-2288.3351128845266 (Hartree) NormRD= 0.0001333429703 SCF= 11 Eeigen=-2288.8532465335861 (Hartree) NormRD= 0.0000606633868 SCF= 12 Eeigen=-2288.4506920974900 (Hartree) NormRD= 0.0000327695979 SCF= 13 Eeigen=-2288.7640747893129 (Hartree) NormRD= 0.0000200449072 SCF= 14 Eeigen=-2288.5197019796469 (Hartree) NormRD= 0.0000121304597 SCF= 15 Eeigen=-2288.7104678612664 (Hartree) NormRD= 0.0000073939565 SCF= 16 Eeigen=-2288.5615129564007 (Hartree) NormRD= 0.0000045057702 SCF= 17 Eeigen=-2288.6778110882001 (Hartree) NormRD= 0.0000027471765 SCF= 18 Eeigen=-2288.5869883926034 (Hartree) NormRD= 0.0000016750529 SCF= 19 Eeigen=-2288.6579030400890 (Hartree) NormRD= 0.0000010213761 SCF= 20 Eeigen=-2288.6025234100330 (Hartree) NormRD= 0.0000006228021 SCF= 21 Eeigen=-2288.6457655626341 (Hartree) NormRD= 0.0000003797645 SCF= 22 Eeigen=-2288.6119971510798 (Hartree) NormRD= 0.0000002315685 SCF= 23 Eeigen=-2288.6383651625797 (Hartree) NormRD= 0.0000001412029 SCF= 24 Eeigen=-2288.6177744196475 (Hartree) NormRD= 0.0000000861014 SCF= 25 Eeigen=-2288.6338529123173 (Hartree) NormRD= 0.0000000525023 SCF= 26 Eeigen=-2288.6212973488709 (Hartree) NormRD= 0.0000000320146 SCF= 27 Eeigen=-2288.6311015941251 (Hartree) NormRD= 0.0000000195215 SCF= 28 Eeigen=-2288.6234455989288 (Hartree) NormRD= 0.0000000119036 SCF= 29 Eeigen=-2288.6294239533840 (Hartree) NormRD= 0.0000000072585 SCF= 30 Eeigen=-2288.6247555601194 (Hartree) NormRD= 0.0000000044260 SCF= 31 Eeigen=-2288.6284009881056 (Hartree) NormRD= 0.0000000026988 SCF= 32 Eeigen=-2288.6255543435282 (Hartree) NormRD= 0.0000000016457 SCF= 33 Eeigen=-2288.6277772182034 (Hartree) NormRD= 0.0000000010035 SCF= 34 Eeigen=-2288.6260414242647 (Hartree) NormRD= 0.0000000006119 SCF= 35 Eeigen=-2288.6273968625760 (Hartree) NormRD= 0.0000000003731 SCF= 36 Eeigen=-2288.6267492152638 (Hartree) NormRD= 0.0000000000030 SCF= 37 Eeigen=-2288.6267708926016 (Hartree) NormRD= 0.0000000000011 SCF= 38 Eeigen=-2288.6267709633344 (Hartree) NormRD= 0.0000000000011 SCF= 39 Eeigen=-2288.6267710336101 (Hartree) NormRD= 0.0000000000010 SCF= 40 Eeigen=-2288.6267711037199 (Hartree) NormRD= 0.0000000000010 SCF= 41 Eeigen=-2288.6267711736782 (Hartree) NormRD= 0.0000000000010 SCF= 42 Eeigen=-2288.6267712434801 (Hartree) NormRD= 0.0000000000010 SCF= 43 Eeigen=-2288.6267713131265 (Hartree) NormRD= 0.0000000000010 SCF= 44 Eeigen=-2288.6267713826187 (Hartree) NormRD= 0.0000000000010 SCF= 45 Eeigen=-2288.6267714519440 (Hartree) NormRD= 0.0000000000010 SCF= 46 Eeigen=-2288.6267715211329 (Hartree) NormRD= 0.0000000000010 SCF= 47 Eeigen=-2288.6267715901595 (Hartree) NormRD= 0.0000000000010 SCF= 48 Eeigen=-2288.6267716590351 (Hartree) NormRD= 0.0000000000010 SCF= 49 Eeigen=-2288.6267717277556 (Hartree) NormRD= 0.0000000000010 SCF= 50 Eeigen=-2288.6267717963296 (Hartree) NormRD= 0.0000000000010 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -690.6399211742123 n= 2 l= 0 -96.6842907963946 n= 2 l= 1 -86.3701621062954 n= 3 l= 0 -16.2062223778346 n= 3 l= 1 -12.8298226901783 n= 3 l= 2 -7.3010577450940 n= 4 l= 0 -2.2269056651725 n= 4 l= 1 -1.3459575576946 n= 4 l= 2 -0.1643713092842 n= 5 l= 0 -0.1663731326502 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -2288.6267717963296 Ekin = 3940.1775767714844 EHart = 1565.7467171638816 Exc = -119.1143303406079 Eec = -9205.7666764831520 Etot = Ekin + EHart + Exc + Eec Etot = -3818.9567128883937 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.22692631267511 l mu 0 1 -0.17001821571622 l mu 0 2 0.12188345000120 l mu 0 3 0.51438452526080 l mu 0 4 1.07180531363552 l mu 0 5 1.78006865655462 l mu 0 6 2.62904609532197 l mu 0 7 3.60956411153622 l mu 0 8 4.71253564831495 l mu 0 9 5.93038736229779 l mu 0 10 7.25942931302063 l mu 0 11 8.70208575712559 l mu 0 12 10.26571262864108 l mu 0 13 11.95768272088400 l mu 0 14 13.78136747216346 l mu 1 0 -1.34597482966215 l mu 1 1 -0.03938221353498 l mu 1 2 0.22136779263107 l mu 1 3 0.64509354818502 l mu 1 4 1.22580431124364 l mu 1 5 1.95604833681843 l mu 1 6 2.82861453083161 l mu 1 7 3.83801443737084 l mu 1 8 4.97928409686747 l mu 1 9 6.24840273677502 l mu 1 10 7.64258107274132 l mu 1 11 9.16045670021292 l mu 1 12 10.80214281127835 l mu 1 13 12.56885025513354 l mu 1 14 14.46207286119573 l mu 2 0 -0.16435407570294 l mu 2 1 0.12429282823217 l mu 2 2 0.43455140587170 l mu 2 3 0.90510570381024 l mu 2 4 1.51846784915169 l mu 2 5 2.27057596171995 l mu 2 6 3.15794279454909 l mu 2 7 4.17807997353976 l mu 2 8 5.32925210072918 l mu 2 9 6.61083343492348 l mu 2 10 8.02339605959042 l mu 2 11 9.56796031816007 l mu 2 12 11.24513474916613 l mu 2 13 13.05469328297052 l mu 2 14 14.99560829980849 l mu 3 0 0.20519990962784 l mu 3 1 0.48585400770673 l mu 3 2 0.86822269202705 l mu 3 3 1.35149501980903 l mu 3 4 1.96352345953284 l mu 3 5 2.71367228067353 l mu 3 6 3.60168448585964 l mu 3 7 4.62748272580740 l mu 3 8 5.79185340546993 l mu 3 9 7.09502898630160 l mu 3 10 8.53658835257507 l mu 3 11 10.11555906645509 l mu 3 12 11.83040136272988 l mu 3 13 13.67915362177141 l mu 3 14 15.65977986431940 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15