*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ni6.5 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 2.140 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 6.50000 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=-895.8090779097487 (Hartree) NormRD= 7.7655217381078 SCF= 2 Eeigen=-894.5701813282656 (Hartree) NormRD= 7.4022293302096 SCF= 3 Eeigen=-894.2100380761105 (Hartree) NormRD= 7.0684582600659 SCF= 4 Eeigen=-890.5553424734248 (Hartree) NormRD= 3.2132786956645 SCF= 5 Eeigen=-932.8875140993744 (Hartree) NormRD= 5.4072018766261 SCF= 6 Eeigen=-914.2007541123930 (Hartree) NormRD= 1.9681231509458 SCF= 7 Eeigen=-883.7295174070822 (Hartree) NormRD= 2.8350021409874 SCF= 8 Eeigen=-896.8280145851894 (Hartree) NormRD= 0.2714935230757 SCF= 9 Eeigen=-891.0169480162481 (Hartree) NormRD= 0.0758598888402 SCF= 10 Eeigen=-887.5306014749694 (Hartree) NormRD= 0.0413736455296 SCF= 11 Eeigen=-886.4078849805272 (Hartree) NormRD= 0.0053173603120 SCF= 12 Eeigen=-887.5500020170722 (Hartree) NormRD= 0.0032056285803 SCF= 13 Eeigen=-885.7951890257083 (Hartree) NormRD= 0.0089805913053 SCF= 14 Eeigen=-886.5800019686770 (Hartree) NormRD= 0.0007655960612 SCF= 15 Eeigen=-886.8277384593532 (Hartree) NormRD= 0.0000449554389 SCF= 16 Eeigen=-886.8896838736146 (Hartree) NormRD= 0.0000025179306 SCF= 17 Eeigen=-886.9028409129730 (Hartree) NormRD= 0.0000003799896 SCF= 18 Eeigen=-886.9057382518827 (Hartree) NormRD= 0.0000001426919 SCF= 19 Eeigen=-886.9072027793180 (Hartree) NormRD= 0.0000000359043 SCF= 20 Eeigen=-886.9073155103484 (Hartree) NormRD= 0.0000000057439 SCF= 21 Eeigen=-886.9084009980473 (Hartree) NormRD= 0.0000000016286 SCF= 22 Eeigen=-886.9072576277375 (Hartree) NormRD= 0.0000000042929 SCF= 23 Eeigen=-886.9078268461525 (Hartree) NormRD= 0.0000000003207 SCF= 24 Eeigen=-886.9079951048399 (Hartree) NormRD= 0.0000000000187 SCF= 25 Eeigen=-886.9080072760408 (Hartree) NormRD= 0.0000000000117 SCF= 26 Eeigen=-886.9080074495347 (Hartree) NormRD= 0.0000000000116 SCF= 27 Eeigen=-886.9080075709794 (Hartree) NormRD= 0.0000000000116 SCF= 28 Eeigen=-886.9080076920608 (Hartree) NormRD= 0.0000000000115 SCF= 29 Eeigen=-886.9080078127751 (Hartree) NormRD= 0.0000000000115 SCF= 30 Eeigen=-886.9080079331181 (Hartree) NormRD= 0.0000000000114 SCF= 31 Eeigen=-886.9080080530938 (Hartree) NormRD= 0.0000000000114 SCF= 32 Eeigen=-886.9080081727052 (Hartree) NormRD= 0.0000000000113 SCF= 33 Eeigen=-886.9080082919585 (Hartree) NormRD= 0.0000000000112 SCF= 34 Eeigen=-886.9080084108488 (Hartree) NormRD= 0.0000000000112 SCF= 35 Eeigen=-886.9080085293749 (Hartree) NormRD= 0.0000000000111 SCF= 36 Eeigen=-886.9080086475402 (Hartree) NormRD= 0.0000000000111 SCF= 37 Eeigen=-886.9080087653512 (Hartree) NormRD= 0.0000000000110 SCF= 38 Eeigen=-886.9080088828003 (Hartree) NormRD= 0.0000000000110 SCF= 39 Eeigen=-886.9080089998926 (Hartree) NormRD= 0.0000000000109 SCF= 40 Eeigen=-886.9080091166320 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -301.0782617591950 n= 2 l= 0 -35.9973142686806 n= 2 l= 1 -31.0245715797049 n= 3 l= 0 -4.0391524392322 n= 3 l= 1 -2.6093848256278 n= 3 l= 2 -0.3104098644519 n= 4 l= 0 -0.1957674174024 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -886.9080091166320 Ekin = 1537.6313953066349 EHart = 651.6412002307519 Exc = -60.7836020890442 Eec = -3647.3419505529896 Etot = Ekin + EHart + Exc + Eec Etot = -1518.8529571046470 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.19508466397019 l mu 0 1 0.30204680281143 l mu 0 2 1.04948596346406 l mu 0 3 2.05411426513309 l mu 0 4 3.23236701157992 l mu 1 0 -2.60414069289776 l mu 1 1 -0.00184419258708 l mu 1 2 0.47196075331143 l mu 1 3 1.26266779983268 l mu 1 4 2.35398778605176 l mu 2 0 -0.30259409634432 l mu 2 1 0.25757306158152 l mu 2 2 0.83818930943559 l mu 2 3 1.72568993868988 l mu 2 4 2.91862934152245 l mu 3 0 0.45746675055073 l mu 3 1 1.08842303570317 l mu 3 2 1.94407464889125 l mu 3 3 3.03079100853363 l mu 3 4 4.36616556813628 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5