***************************************************** ***************************************************** 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 # # Cr_opt.dat, Cr10a_1.pao # # # Crbcc_opt.dat, Cr10b_1.pao # # # Cr2_opt.dat, Cr10c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Cr10.0p Log.print off # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Cr10.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 24 max.occupied.N 4 total.electron 24.0 valence.electron 14.0 # # parameters for solving 1D-differential equations # grid.xmin -8.0 # 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 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 7 # default=6 scf.criterion 1.0e-14 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 7 Blochl.projector.num 4 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.40 # default=smallest_cutoff_vps local.origin.ratio 2.20 # 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 100 # 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 0.06 # default=1.0 pcc.ratio.origin 12.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 3 # default=2 num.pao 15 # default=7 radial.cutoff.pao 10.0 # 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 60.000 # default=20.000 (Hartree) num.of.partition 2200 # default=300 matching.point.ratio 0.67 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-624.9114794665393 (Hartree) NormRD= 2.6460592156400 SCF= 2 Eeigen=-625.2368327377231 (Hartree) NormRD= 2.8843979671321 SCF= 3 Eeigen=-625.2393383077618 (Hartree) NormRD= 2.8816984416372 SCF= 4 Eeigen=-623.9597376103341 (Hartree) NormRD= 0.1151875786578 SCF= 5 Eeigen=-624.0836181825505 (Hartree) NormRD= 0.0043326105371 SCF= 6 Eeigen=-623.8464026195658 (Hartree) NormRD= 0.0002210033916 SCF= 7 Eeigen=-624.1248882000679 (Hartree) NormRD= 0.0001124778582 SCF= 8 Eeigen=-623.7984656250052 (Hartree) NormRD= 0.0001430356594 SCF= 9 Eeigen=-623.9677679299954 (Hartree) NormRD= 0.0000003089977 SCF= 10 Eeigen=-623.9743562552271 (Hartree) NormRD= 0.0000000406812 SCF= 11 Eeigen=-623.9746758956350 (Hartree) NormRD= 0.0000000142142 SCF= 12 Eeigen=-623.9746455621812 (Hartree) NormRD= 0.0000000019778 SCF= 13 Eeigen=-623.9746947893764 (Hartree) NormRD= 0.0000000001497 SCF= 14 Eeigen=-623.9746567530474 (Hartree) NormRD= 0.0000000000086 SCF= 15 Eeigen=-623.9746640383271 (Hartree) NormRD= 0.0000000000060 SCF= 16 Eeigen=-623.9746640811311 (Hartree) NormRD= 0.0000000000060 SCF= 17 Eeigen=-623.9746641234844 (Hartree) NormRD= 0.0000000000060 SCF= 18 Eeigen=-623.9746641657332 (Hartree) NormRD= 0.0000000000060 SCF= 19 Eeigen=-623.9746642078668 (Hartree) NormRD= 0.0000000000059 SCF= 20 Eeigen=-623.9746642498906 (Hartree) NormRD= 0.0000000000059 SCF= 21 Eeigen=-623.9746642918085 (Hartree) NormRD= 0.0000000000059 SCF= 22 Eeigen=-623.9746643336090 (Hartree) NormRD= 0.0000000000059 SCF= 23 Eeigen=-623.9746643752984 (Hartree) NormRD= 0.0000000000059 SCF= 24 Eeigen=-623.9746644168707 (Hartree) NormRD= 0.0000000000059 SCF= 25 Eeigen=-623.9746644583441 (Hartree) NormRD= 0.0000000000059 SCF= 26 Eeigen=-623.9746644997050 (Hartree) NormRD= 0.0000000000058 SCF= 27 Eeigen=-623.9746645409560 (Hartree) NormRD= 0.0000000000058 SCF= 28 Eeigen=-623.9746645820970 (Hartree) NormRD= 0.0000000000058 SCF= 29 Eeigen=-623.9746646231271 (Hartree) NormRD= 0.0000000000058 SCF= 30 Eeigen=-623.9746646640469 (Hartree) NormRD= 0.0000000000058 SCF= 31 Eeigen=-623.9746647048512 (Hartree) NormRD= 0.0000000000058 SCF= 32 Eeigen=-623.9746647455504 (Hartree) NormRD= 0.0000000000058 SCF= 33 Eeigen=-623.9746647861449 (Hartree) NormRD= 0.0000000000057 SCF= 34 Eeigen=-623.9746648266295 (Hartree) NormRD= 0.0000000000057 SCF= 35 Eeigen=-623.9746648670060 (Hartree) NormRD= 0.0000000000057 SCF= 36 Eeigen=-623.9746649072756 (Hartree) NormRD= 0.0000000000057 SCF= 37 Eeigen=-623.9746649474355 (Hartree) NormRD= 0.0000000000057 SCF= 38 Eeigen=-623.9746649874889 (Hartree) NormRD= 0.0000000000057 SCF= 39 Eeigen=-623.9746650274353 (Hartree) NormRD= 0.0000000000057 SCF= 40 Eeigen=-623.9746650672764 (Hartree) NormRD= 0.0000000000056 SCF= 41 Eeigen=-623.9746651070028 (Hartree) NormRD= 0.0000000000056 SCF= 42 Eeigen=-623.9746651466312 (Hartree) NormRD= 0.0000000000056 SCF= 43 Eeigen=-623.9746651861497 (Hartree) NormRD= 0.0000000000056 SCF= 44 Eeigen=-623.9746652255733 (Hartree) NormRD= 0.0000000000056 SCF= 45 Eeigen=-623.9746652648845 (Hartree) NormRD= 0.0000000000056 SCF= 46 Eeigen=-623.9746653040861 (Hartree) NormRD= 0.0000000000056 SCF= 47 Eeigen=-623.9746653431965 (Hartree) NormRD= 0.0000000000055 SCF= 48 Eeigen=-623.9746653822004 (Hartree) NormRD= 0.0000000000055 SCF= 49 Eeigen=-623.9746654210959 (Hartree) NormRD= 0.0000000000055 SCF= 50 Eeigen=-623.9746654598896 (Hartree) NormRD= 0.0000000000055 SCF= 51 Eeigen=-623.9746654985823 (Hartree) NormRD= 0.0000000000055 SCF= 52 Eeigen=-623.9746655371727 (Hartree) NormRD= 0.0000000000055 SCF= 53 Eeigen=-623.9746655756536 (Hartree) NormRD= 0.0000000000055 SCF= 54 Eeigen=-623.9746656140383 (Hartree) NormRD= 0.0000000000054 SCF= 55 Eeigen=-623.9746656523208 (Hartree) NormRD= 0.0000000000054 SCF= 56 Eeigen=-623.9746656905052 (Hartree) NormRD= 0.0000000000054 SCF= 57 Eeigen=-623.9746657285889 (Hartree) NormRD= 0.0000000000054 SCF= 58 Eeigen=-623.9746657665675 (Hartree) NormRD= 0.0000000000054 SCF= 59 Eeigen=-623.9746658044447 (Hartree) NormRD= 0.0000000000054 SCF= 60 Eeigen=-623.9746658422131 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -216.1356795737728 n= 2 l= 0 -24.6667824522181 n= 2 l= 1 -20.7603053740381 n= 3 l= 0 -2.8618616144538 n= 3 l= 1 -1.8085376035003 n= 3 l= 2 -0.2187339540191 n= 4 l= 0 -0.1790124400083 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -623.9746658422131 Ekin = 1061.5985059539307 EHart = 440.6627651632278 Exc = -48.4709721878087 Eec = -2504.2100681330630 Etot = Ekin + EHart + Exc + Eec Etot = -1050.4197692037133 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul=15 l mu 0 0 -2.86188379233231 l mu 0 1 -0.18449084711856 l mu 0 2 0.06714348603747 l mu 0 3 0.35272734869574 l mu 0 4 0.76676155065649 l mu 0 5 1.30286392941306 l mu 0 6 1.95432628272597 l mu 0 7 2.71655032371892 l mu 0 8 3.58539625459621 l mu 0 9 4.55702345645731 l mu 0 10 5.62832912471486 l mu 0 11 6.79740609867645 l mu 0 12 8.06389148911231 l mu 0 13 9.42898789213421 l mu 0 14 10.89496024654841 l mu 1 0 -1.80853765110101 l mu 1 1 -0.04590525083399 l mu 1 2 0.14511063962522 l mu 1 3 0.45482224627493 l mu 1 4 0.88654545708666 l mu 1 5 1.43753304038771 l mu 1 6 2.10338579551029 l mu 1 7 2.88064734405818 l mu 1 8 3.76654266610078 l mu 1 9 4.75878008565020 l mu 1 10 5.85589111865074 l mu 1 11 7.05738757109542 l mu 1 12 8.36349218871319 l mu 1 13 9.77460737570524 l mu 1 14 11.29083749776101 l mu 2 0 -0.21873502146150 l mu 2 1 0.08965687994610 l mu 2 2 0.30839840681479 l mu 2 3 0.65005762053658 l mu 2 4 1.10721553714097 l mu 2 5 1.67656307317298 l mu 2 6 2.35873184302522 l mu 2 7 3.15394716172417 l mu 2 8 4.06198489584543 l mu 2 9 5.08183675411923 l mu 2 10 6.21180202646527 l mu 2 11 7.44981514881655 l mu 2 12 8.79372949370854 l mu 2 13 10.24159742370828 l mu 2 14 11.79199763640539 l mu 3 0 0.18216841786348 l mu 3 1 0.43687292220279 l mu 3 2 0.78976572968797 l mu 3 3 1.24157741580833 l mu 3 4 1.78689825980853 l mu 3 5 2.42794521492429 l mu 3 6 3.16842591626410 l mu 3 7 4.01126812990082 l mu 3 8 4.95800287569461 l mu 3 9 6.00957281140431 l mu 3 10 7.16695956754437 l mu 3 11 8.43104528218956 l mu 3 12 9.80237935908180 l mu 3 13 11.28118443403356 l mu 3 14 12.86746839698656 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 15