*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name P5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 15 max.ocupied.N 3 total.electron 15.0000 valence.electron 5.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 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 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.70000 local.origin.ratio 3.50000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.15000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.72000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-198.4407743904234 (Hartree) NormRD= 0.1284385587444 SCF= 2 Eeigen=-198.3185415064144 (Hartree) NormRD= 0.1026739257286 SCF= 3 Eeigen=-198.2855479704727 (Hartree) NormRD= 0.1014107973128 SCF= 4 Eeigen=-195.6276635219980 (Hartree) NormRD= 0.0271737484779 SCF= 5 Eeigen=-194.1497301597031 (Hartree) NormRD= 0.0047675899347 SCF= 6 Eeigen=-193.7522198254735 (Hartree) NormRD= 0.0004999755401 SCF= 7 Eeigen=-193.6593413025782 (Hartree) NormRD= 0.0000304983520 SCF= 8 Eeigen=-193.6285393840483 (Hartree) NormRD= 0.0000009952056 SCF= 9 Eeigen=-193.6243470875809 (Hartree) NormRD= 0.0000000383859 SCF= 10 Eeigen=-193.6233046168730 (Hartree) NormRD= 0.0000000021932 SCF= 11 Eeigen=-193.6228207522936 (Hartree) NormRD= 0.0000000001479 SCF= 12 Eeigen=-193.6228626613968 (Hartree) NormRD= 0.0000000000074 SCF= 13 Eeigen=-193.6228570030627 (Hartree) NormRD= 0.0000000000050 SCF= 14 Eeigen=-193.6228569638453 (Hartree) NormRD= 0.0000000000050 SCF= 15 Eeigen=-193.6228569246860 (Hartree) NormRD= 0.0000000000050 SCF= 16 Eeigen=-193.6228568855874 (Hartree) NormRD= 0.0000000000050 SCF= 17 Eeigen=-193.6228568465456 (Hartree) NormRD= 0.0000000000050 SCF= 18 Eeigen=-193.6228568075659 (Hartree) NormRD= 0.0000000000049 SCF= 19 Eeigen=-193.6228567686421 (Hartree) NormRD= 0.0000000000049 SCF= 20 Eeigen=-193.6228567297769 (Hartree) NormRD= 0.0000000000049 SCF= 21 Eeigen=-193.6228566909717 (Hartree) NormRD= 0.0000000000049 SCF= 22 Eeigen=-193.6228566522248 (Hartree) NormRD= 0.0000000000049 SCF= 23 Eeigen=-193.6228566135378 (Hartree) NormRD= 0.0000000000049 SCF= 24 Eeigen=-193.6228565749068 (Hartree) NormRD= 0.0000000000049 SCF= 25 Eeigen=-193.6228565363346 (Hartree) NormRD= 0.0000000000048 SCF= 26 Eeigen=-193.6228564978206 (Hartree) NormRD= 0.0000000000048 SCF= 27 Eeigen=-193.6228564593663 (Hartree) NormRD= 0.0000000000048 SCF= 28 Eeigen=-193.6228564209567 (Hartree) NormRD= 0.0000000000048 SCF= 29 Eeigen=-193.6228563826273 (Hartree) NormRD= 0.0000000000048 SCF= 30 Eeigen=-193.6228563443458 (Hartree) NormRD= 0.0000000000048 SCF= 31 Eeigen=-193.6228563061221 (Hartree) NormRD= 0.0000000000048 SCF= 32 Eeigen=-193.6228562679565 (Hartree) NormRD= 0.0000000000047 SCF= 33 Eeigen=-193.6228562298475 (Hartree) NormRD= 0.0000000000047 SCF= 34 Eeigen=-193.6228561917963 (Hartree) NormRD= 0.0000000000047 SCF= 35 Eeigen=-193.6228561538030 (Hartree) NormRD= 0.0000000000047 SCF= 36 Eeigen=-193.6228561158653 (Hartree) NormRD= 0.0000000000047 SCF= 37 Eeigen=-193.6228560779871 (Hartree) NormRD= 0.0000000000047 SCF= 38 Eeigen=-193.6228560401654 (Hartree) NormRD= 0.0000000000047 SCF= 39 Eeigen=-193.6228560024004 (Hartree) NormRD= 0.0000000000046 SCF= 40 Eeigen=-193.6228559646919 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -76.2485480609781 n= 2 l= 0 -6.3050141087626 n= 2 l= 1 -4.5161237703593 n= 3 l= 0 -0.4721455889900 n= 3 l= 1 -0.1582326083582 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -193.6228559646919 Ekin = 341.4672258186551 EHart = 154.3671766271315 Exc = -21.9171427118393 Eec = -814.8595756229804 Etot = Ekin + EHart + Exc + Eec Etot = -340.9423158890331 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.47119453303761 l mu 0 1 0.30453795536373 l mu 0 2 1.29126074644010 l mu 0 3 2.64381911374215 l mu 0 4 4.26399797931995 l mu 1 0 -0.15662467330836 l mu 1 1 0.48403509688427 l mu 1 2 1.49095122012046 l mu 1 3 2.86219021925437 l mu 1 4 4.56249161097934 l mu 2 0 0.23754986511217 l mu 2 1 0.81050194741684 l mu 2 2 1.78847882745796 l mu 2 3 3.17138440003909 l mu 2 4 4.96313275975860 l mu 3 0 0.63727421018757 l mu 3 1 1.52352941879606 l mu 3 2 2.78657862319251 l mu 3 3 4.44812207131194 l mu 3 4 6.49986309062974 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5