*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ni6.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 28 max.ocupied.N 4 total.electron 28.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 grid.num 8000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.80000 local.origin.ratio 2.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 100 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.25000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-883.4414807411814 (Hartree) NormRD= 0.0444601834459 SCF= 2 Eeigen=-882.2379272355030 (Hartree) NormRD= 0.0258186905937 SCF= 3 Eeigen=-882.2162405728460 (Hartree) NormRD= 0.0253703833885 SCF= 4 Eeigen=-880.9640773551263 (Hartree) NormRD= 0.0099316666684 SCF= 5 Eeigen=-879.6763499596947 (Hartree) NormRD= 0.0037985347270 SCF= 6 Eeigen=-878.8721814298655 (Hartree) NormRD= 0.0019874163230 SCF= 7 Eeigen=-878.7024229674395 (Hartree) NormRD= 0.0000972837399 SCF= 8 Eeigen=-878.4123903267313 (Hartree) NormRD= 0.0001631834340 SCF= 9 Eeigen=-878.5564338358926 (Hartree) NormRD= 0.0000005699642 SCF= 10 Eeigen=-878.5610733921744 (Hartree) NormRD= 0.0000002487410 SCF= 11 Eeigen=-878.5666328765808 (Hartree) NormRD= 0.0000002251009 SCF= 12 Eeigen=-878.5505131567119 (Hartree) NormRD= 0.0000005859437 SCF= 13 Eeigen=-878.5569787893108 (Hartree) NormRD= 0.0000000530877 SCF= 14 Eeigen=-878.5591526941079 (Hartree) NormRD= 0.0000000019920 SCF= 15 Eeigen=-878.5594734958250 (Hartree) NormRD= 0.0000000003885 SCF= 16 Eeigen=-878.5593633975794 (Hartree) NormRD= 0.0000000001809 SCF= 17 Eeigen=-878.5593336423029 (Hartree) NormRD= 0.0000000001379 SCF= 18 Eeigen=-878.5593300637570 (Hartree) NormRD= 0.0000000001319 SCF= 19 Eeigen=-878.5593295985836 (Hartree) NormRD= 0.0000000001311 SCF= 20 Eeigen=-878.5593294474756 (Hartree) NormRD= 0.0000000001309 SCF= 21 Eeigen=-878.5593292967664 (Hartree) NormRD= 0.0000000001306 SCF= 22 Eeigen=-878.5593291464345 (Hartree) NormRD= 0.0000000001304 SCF= 23 Eeigen=-878.5593289965060 (Hartree) NormRD= 0.0000000001301 SCF= 24 Eeigen=-878.5593288469438 (Hartree) NormRD= 0.0000000001299 SCF= 25 Eeigen=-878.5593286977836 (Hartree) NormRD= 0.0000000001296 SCF= 26 Eeigen=-878.5593285489948 (Hartree) NormRD= 0.0000000001293 SCF= 27 Eeigen=-878.5593284005978 (Hartree) NormRD= 0.0000000001291 SCF= 28 Eeigen=-878.5593282525780 (Hartree) NormRD= 0.0000000001288 SCF= 29 Eeigen=-878.5593281049389 (Hartree) NormRD= 0.0000000001286 SCF= 30 Eeigen=-878.5593279576880 (Hartree) NormRD= 0.0000000001283 SCF= 31 Eeigen=-878.5593278108030 (Hartree) NormRD= 0.0000000001281 SCF= 32 Eeigen=-878.5593276643020 (Hartree) NormRD= 0.0000000001278 SCF= 33 Eeigen=-878.5593275181731 (Hartree) NormRD= 0.0000000001276 SCF= 34 Eeigen=-878.5593273724292 (Hartree) NormRD= 0.0000000001273 SCF= 35 Eeigen=-878.5593272270540 (Hartree) NormRD= 0.0000000001271 SCF= 36 Eeigen=-878.5593270820458 (Hartree) NormRD= 0.0000000001268 SCF= 37 Eeigen=-878.5593269374133 (Hartree) NormRD= 0.0000000001266 SCF= 38 Eeigen=-878.5593267931563 (Hartree) NormRD= 0.0000000001263 SCF= 39 Eeigen=-878.5593266492683 (Hartree) NormRD= 0.0000000001261 SCF= 40 Eeigen=-878.5593265057419 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -297.9886827646773 n= 2 l= 0 -35.3411908868187 n= 2 l= 1 -30.8992510200363 n= 3 l= 0 -3.9535981165715 n= 3 l= 1 -2.6080568884413 n= 3 l= 2 -0.3440473596841 n= 4 l= 0 -0.1972608470667 n= 4 l= 1 0.0011042057985 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -878.5593265057419 Ekin = 1500.6496750188492 EHart = 647.4954123106827 Exc = -60.2523119601039 Eec = -3594.4266246485527 Etot = Ekin + EHart + Exc + Eec Etot = -1506.5338492791248 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.19670723134460 l mu 0 1 0.38475945287646 l mu 0 2 1.24641453623361 l mu 0 3 2.30730392914245 l mu 0 4 3.58131709283780 l mu 1 0 -2.60098997875607 l mu 1 1 0.02446057908445 l mu 1 2 0.62419510597876 l mu 1 3 1.61399892052757 l mu 1 4 2.94865981763599 l mu 2 0 -0.33601122252338 l mu 2 1 0.29572265474708 l mu 2 2 0.98689589685287 l mu 2 3 2.03848891008637 l mu 2 4 3.44980873198353 l mu 3 0 0.52637953602441 l mu 3 1 1.28646292562380 l mu 3 2 2.35249824842632 l mu 3 3 3.71763787786536 l mu 3 4 5.33295974864556 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5