*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ni4.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 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 -7.500 grid.xmax 1.872 grid.num 9000 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 7.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 4.50000 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=-895.7928168391320 (Hartree) NormRD= 7.8790199092940 SCF= 2 Eeigen=-894.5504844133080 (Hartree) NormRD= 7.5093678455269 SCF= 3 Eeigen=-894.1049188990276 (Hartree) NormRD= 7.1695077854268 SCF= 4 Eeigen=-889.5544870356487 (Hartree) NormRD= 4.0894409363127 SCF= 5 Eeigen=-941.7575417370117 (Hartree) NormRD= 10.1925849580919 SCF= 6 Eeigen=-919.4433806776615 (Hartree) NormRD= 3.1125011799666 SCF= 7 Eeigen=-892.4370338374562 (Hartree) NormRD= 0.2008188437503 SCF= 8 Eeigen=-885.3082680365329 (Hartree) NormRD= 0.1023607200832 SCF= 9 Eeigen=-884.1120098910973 (Hartree) NormRD= 0.0033909205846 SCF= 10 Eeigen=-884.0828753391390 (Hartree) NormRD= 0.0002077377562 SCF= 11 Eeigen=-883.7345537350461 (Hartree) NormRD= 0.0002515367221 SCF= 12 Eeigen=-883.9438914532376 (Hartree) NormRD= 0.0000057079941 SCF= 13 Eeigen=-883.9122229843387 (Hartree) NormRD= 0.0000004378177 SCF= 14 Eeigen=-883.9171886548183 (Hartree) NormRD= 0.0000001027080 SCF= 15 Eeigen=-883.9152481221515 (Hartree) NormRD= 0.0000000215386 SCF= 16 Eeigen=-883.9159844556062 (Hartree) NormRD= 0.0000000036236 SCF= 17 Eeigen=-883.9147027680601 (Hartree) NormRD= 0.0000000041646 SCF= 18 Eeigen=-883.9155778814280 (Hartree) NormRD= 0.0000000001447 SCF= 19 Eeigen=-883.9154263415035 (Hartree) NormRD= 0.0000000000177 SCF= 20 Eeigen=-883.9154311997266 (Hartree) NormRD= 0.0000000000133 SCF= 21 Eeigen=-883.9154312453915 (Hartree) NormRD= 0.0000000000132 SCF= 22 Eeigen=-883.9154312909064 (Hartree) NormRD= 0.0000000000132 SCF= 23 Eeigen=-883.9154313362781 (Hartree) NormRD= 0.0000000000132 SCF= 24 Eeigen=-883.9154313814992 (Hartree) NormRD= 0.0000000000131 SCF= 25 Eeigen=-883.9154314265775 (Hartree) NormRD= 0.0000000000131 SCF= 26 Eeigen=-883.9154314715104 (Hartree) NormRD= 0.0000000000131 SCF= 27 Eeigen=-883.9154315162967 (Hartree) NormRD= 0.0000000000130 SCF= 28 Eeigen=-883.9154315609401 (Hartree) NormRD= 0.0000000000130 SCF= 29 Eeigen=-883.9154316054393 (Hartree) NormRD= 0.0000000000129 SCF= 30 Eeigen=-883.9154316497921 (Hartree) NormRD= 0.0000000000129 SCF= 31 Eeigen=-883.9154316940105 (Hartree) NormRD= 0.0000000000129 SCF= 32 Eeigen=-883.9154317380786 (Hartree) NormRD= 0.0000000000128 SCF= 33 Eeigen=-883.9154317820096 (Hartree) NormRD= 0.0000000000128 SCF= 34 Eeigen=-883.9154318257935 (Hartree) NormRD= 0.0000000000128 SCF= 35 Eeigen=-883.9154318694397 (Hartree) NormRD= 0.0000000000127 SCF= 36 Eeigen=-883.9154319129486 (Hartree) NormRD= 0.0000000000127 SCF= 37 Eeigen=-883.9154319563147 (Hartree) NormRD= 0.0000000000127 SCF= 38 Eeigen=-883.9154319995413 (Hartree) NormRD= 0.0000000000126 SCF= 39 Eeigen=-883.9154320426270 (Hartree) NormRD= 0.0000000000126 SCF= 40 Eeigen=-883.9154320855721 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -300.9607805133746 n= 2 l= 0 -35.8896685335171 n= 2 l= 1 -30.9167845612425 n= 3 l= 0 -3.9341853558969 n= 3 l= 1 -2.5047440385316 n= 3 l= 2 -0.2103112937749 n= 4 l= 0 -0.0672506655755 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -883.9154320855721 Ekin = 1538.3623983695409 EHart = 654.4724193136190 Exc = -60.9028408383239 Eec = -3650.5884226754301 Etot = Ekin + EHart + Exc + Eec Etot = -1518.6564458305943 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.06614023480613 l mu 0 1 1.04184524634927 l mu 0 2 2.65850774123551 l mu 0 3 4.51796070576854 l mu 0 4 6.82988425810824 l mu 1 0 -2.49951410170341 l mu 1 1 0.19533664287882 l mu 1 2 1.35725704323379 l mu 1 3 3.21183771225631 l mu 1 4 5.68373035953480 l mu 2 0 -0.20262309475292 l mu 2 1 0.67204641162065 l mu 2 2 2.06326569445479 l mu 2 3 4.15995073242089 l mu 2 4 6.89509558456251 l mu 3 0 0.99031299521131 l mu 3 1 2.30422280951685 l mu 3 2 4.09499174829494 l mu 3 3 6.45889415406445 l mu 3 4 9.44863362276392 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5