*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ni5.0 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 1.946 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 5.00000 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=-895.8011228545013 (Hartree) NormRD= 7.8267230502818 SCF= 2 Eeigen=-894.5611057860525 (Hartree) NormRD= 7.4595326193545 SCF= 3 Eeigen=-894.1542336577867 (Hartree) NormRD= 7.1230529824460 SCF= 4 Eeigen=-890.0082257691525 (Hartree) NormRD= 3.7185959978018 SCF= 5 Eeigen=-938.2804257763894 (Hartree) NormRD= 7.6272556782306 SCF= 6 Eeigen=-917.3787844107078 (Hartree) NormRD= 2.6176655237386 SCF= 7 Eeigen=-887.0944077976254 (Hartree) NormRD= 0.2185922571139 SCF= 8 Eeigen=-885.6613650827991 (Hartree) NormRD= 0.0559121894809 SCF= 9 Eeigen=-885.5412166123610 (Hartree) NormRD= 0.0040061933813 SCF= 10 Eeigen=-885.1154664135065 (Hartree) NormRD= 0.0007262745211 SCF= 11 Eeigen=-885.4308067153439 (Hartree) NormRD= 0.0003433813442 SCF= 12 Eeigen=-884.8707491485839 (Hartree) NormRD= 0.0008660912059 SCF= 13 Eeigen=-885.1255308798100 (Hartree) NormRD= 0.0000583991277 SCF= 14 Eeigen=-885.1961639569126 (Hartree) NormRD= 0.0000027080115 SCF= 15 Eeigen=-885.2117373479500 (Hartree) NormRD= 0.0000001382105 SCF= 16 Eeigen=-885.2146622793597 (Hartree) NormRD= 0.0000000297445 SCF= 17 Eeigen=-885.2155614453228 (Hartree) NormRD= 0.0000000129662 SCF= 18 Eeigen=-885.2152759400033 (Hartree) NormRD= 0.0000000023299 SCF= 19 Eeigen=-885.2158344532635 (Hartree) NormRD= 0.0000000006185 SCF= 20 Eeigen=-885.2151549191377 (Hartree) NormRD= 0.0000000014337 SCF= 21 Eeigen=-885.2155033465879 (Hartree) NormRD= 0.0000000000710 SCF= 22 Eeigen=-885.2155838702347 (Hartree) NormRD= 0.0000000000040 SCF= 23 Eeigen=-885.2155849598286 (Hartree) NormRD= 0.0000000000037 SCF= 24 Eeigen=-885.2155850170506 (Hartree) NormRD= 0.0000000000037 SCF= 25 Eeigen=-885.2155850741035 (Hartree) NormRD= 0.0000000000036 SCF= 26 Eeigen=-885.2155851309857 (Hartree) NormRD= 0.0000000000036 SCF= 27 Eeigen=-885.2155851876947 (Hartree) NormRD= 0.0000000000036 SCF= 28 Eeigen=-885.2155852442362 (Hartree) NormRD= 0.0000000000036 SCF= 29 Eeigen=-885.2155853006068 (Hartree) NormRD= 0.0000000000036 SCF= 30 Eeigen=-885.2155853568103 (Hartree) NormRD= 0.0000000000036 SCF= 31 Eeigen=-885.2155854128503 (Hartree) NormRD= 0.0000000000035 SCF= 32 Eeigen=-885.2155854687151 (Hartree) NormRD= 0.0000000000035 SCF= 33 Eeigen=-885.2155855244199 (Hartree) NormRD= 0.0000000000035 SCF= 34 Eeigen=-885.2155855799505 (Hartree) NormRD= 0.0000000000035 SCF= 35 Eeigen=-885.2155856353210 (Hartree) NormRD= 0.0000000000035 SCF= 36 Eeigen=-885.2155856905257 (Hartree) NormRD= 0.0000000000035 SCF= 37 Eeigen=-885.2155857455652 (Hartree) NormRD= 0.0000000000035 SCF= 38 Eeigen=-885.2155858004394 (Hartree) NormRD= 0.0000000000034 SCF= 39 Eeigen=-885.2155858551513 (Hartree) NormRD= 0.0000000000034 SCF= 40 Eeigen=-885.2155859096971 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -301.0111544774394 n= 2 l= 0 -35.9367295666410 n= 2 l= 1 -30.9639381698252 n= 3 l= 0 -3.9793831292724 n= 3 l= 1 -2.5496525787402 n= 3 l= 2 -0.2532704433645 n= 4 l= 0 -0.1266717623417 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -885.2155859096971 Ekin = 1538.0147964878718 EHart = 653.2488231770068 Exc = -60.8489471044957 Eec = -3649.1634663482678 Etot = Ekin + EHart + Exc + Eec Etot = -1518.7487937878850 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.12575416043317 l mu 0 1 0.74119707816363 l mu 0 2 2.06393266891673 l mu 0 3 3.64405046699665 l mu 0 4 5.49540427362967 l mu 1 0 -2.54439872749717 l mu 1 1 0.10938525417716 l mu 1 2 1.00330583957436 l mu 1 3 2.45640220498243 l mu 1 4 4.41388161867430 l mu 2 0 -0.24554812468881 l mu 2 1 0.50611038803958 l mu 2 2 1.58413524320967 l mu 2 3 3.21811289384270 l mu 2 4 5.38273037608551 l mu 3 0 0.79165475332601 l mu 3 1 1.85731865567514 l mu 3 2 3.29961193132883 l mu 3 3 5.17456663781316 l mu 3 4 7.53402111006889 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5