*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zr8.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 40 max.ocupied.N 5 total.electron 40.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.351 grid.num 11000 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.20000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-2862.4548734576401 (Hartree) NormRD=11177.6834278824554 SCF= 2 Eeigen=-2499.0469724917452 (Hartree) NormRD=10555.5430451633893 SCF= 3 Eeigen=-2496.7440935821642 (Hartree) NormRD=10161.9415201221473 SCF= 4 Eeigen=-2505.1868839646318 (Hartree) NormRD=2423.4239596869161 SCF= 5 Eeigen=-2209.1002073616764 (Hartree) NormRD=296.4159290657764 SCF= 6 Eeigen=-2172.6970810094208 (Hartree) NormRD= 24.2179044622044 SCF= 7 Eeigen=-2140.2353297735281 (Hartree) NormRD= 0.9729264720268 SCF= 8 Eeigen=-2156.0576885323148 (Hartree) NormRD= 0.1283788953835 SCF= 9 Eeigen=-2145.6205696167349 (Hartree) NormRD= 0.0262347479144 SCF= 10 Eeigen=-2152.5038246282134 (Hartree) NormRD= 0.0114323962218 SCF= 11 Eeigen=-2147.7744657924650 (Hartree) NormRD= 0.0049282697543 SCF= 12 Eeigen=-2151.0098883929741 (Hartree) NormRD= 0.0023102174195 SCF= 13 Eeigen=-2148.7692171188460 (Hartree) NormRD= 0.0010892658354 SCF= 14 Eeigen=-2150.3142332021539 (Hartree) NormRD= 0.0005191359819 SCF= 15 Eeigen=-2149.2437004523285 (Hartree) NormRD= 0.0002478510732 SCF= 16 Eeigen=-2149.9832975333875 (Hartree) NormRD= 0.0001183342053 SCF= 17 Eeigen=-2149.4714119886075 (Hartree) NormRD= 0.0000566198121 SCF= 18 Eeigen=-2149.8254851143447 (Hartree) NormRD= 0.0000270938962 SCF= 19 Eeigen=-2149.5804945052596 (Hartree) NormRD= 0.0000129287739 SCF= 20 Eeigen=-2149.7497623250838 (Hartree) NormRD= 0.0000061512255 SCF= 21 Eeigen=-2149.6329146949452 (Hartree) NormRD= 0.0000029140212 SCF= 22 Eeigen=-2149.7134026082986 (Hartree) NormRD= 0.0000013970824 SCF= 23 Eeigen=-2149.6577845322972 (Hartree) NormRD= 0.0000006679913 SCF= 24 Eeigen=-2149.6961310802917 (Hartree) NormRD= 0.0000002848349 SCF= 25 Eeigen=-2149.6712275307486 (Hartree) NormRD= 0.0000001298810 SCF= 26 Eeigen=-2149.6882945414823 (Hartree) NormRD= 0.0000000705788 SCF= 27 Eeigen=-2149.6758273922701 (Hartree) NormRD= 0.0000000341484 SCF= 28 Eeigen=-2149.6842147925136 (Hartree) NormRD= 0.0000000155294 SCF= 29 Eeigen=-2149.6783909219853 (Hartree) NormRD= 0.0000000073795 SCF= 30 Eeigen=-2149.6824020918675 (Hartree) NormRD= 0.0000000035145 SCF= 31 Eeigen=-2149.6796235410911 (Hartree) NormRD= 0.0000000016745 SCF= 32 Eeigen=-2149.6815300892486 (Hartree) NormRD= 0.0000000007966 SCF= 33 Eeigen=-2149.6802074057900 (Hartree) NormRD= 0.0000000003808 SCF= 34 Eeigen=-2149.6809373061187 (Hartree) NormRD= 0.0000000005368 SCF= 35 Eeigen=-2149.6807421530507 (Hartree) NormRD= 0.0000000002005 SCF= 36 Eeigen=-2149.6806891855049 (Hartree) NormRD= 0.0000000001320 SCF= 37 Eeigen=-2149.6806813539765 (Hartree) NormRD= 0.0000000001226 SCF= 38 Eeigen=-2149.6806803741629 (Hartree) NormRD= 0.0000000001215 SCF= 39 Eeigen=-2149.6806800919844 (Hartree) NormRD= 0.0000000001211 SCF= 40 Eeigen=-2149.6806798103526 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -653.7596733729363 n= 2 l= 0 -90.6273615199182 n= 2 l= 1 -80.9213178093657 n= 3 l= 0 -14.8139421851452 n= 3 l= 1 -11.6738162086115 n= 3 l= 2 -6.4037278643311 n= 4 l= 0 -1.9878263409431 n= 4 l= 1 -1.1876970372518 n= 4 l= 2 -0.1263023355403 n= 5 l= 0 -0.1581016633509 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2149.6806798103526 Ekin = 3698.3385032853535 EHart = 1482.4163340916709 Exc = -110.0856411152535 Eec = -8666.9378825990934 Etot = Ekin + EHart + Exc + Eec Etot = -3596.2686863373224 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.98581269821297 l mu 0 1 -0.15950335936362 l mu 0 2 0.16095432142941 l mu 0 3 0.62332588723424 l mu 0 4 1.26912544522353 l mu 1 0 -1.18441321241596 l mu 1 1 -0.03370449723254 l mu 1 2 0.27445181300043 l mu 1 3 0.76705364134636 l mu 1 4 1.43802666212083 l mu 2 0 -0.12469823731295 l mu 2 1 0.14988137366510 l mu 2 2 0.51925991256844 l mu 2 3 1.05962217813626 l mu 2 4 1.76191770090038 l mu 3 0 0.21934564483032 l mu 3 1 0.53544367477861 l mu 3 2 0.96334065473154 l mu 3 3 1.52005101197443 l mu 3 4 2.22375299004957 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5