*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Y8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 39 max.ocupied.N 5 total.electron 39.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 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 3.30000 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 8.00000 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=-2660.0063684688093 (Hartree) NormRD=10005.3464381315189 SCF= 2 Eeigen=-2356.2353954640612 (Hartree) NormRD=9461.0804442543904 SCF= 3 Eeigen=-2353.4126128697580 (Hartree) NormRD=9098.8641253263413 SCF= 4 Eeigen=-2350.7261164842298 (Hartree) NormRD=2183.7978278738378 SCF= 5 Eeigen=-2057.9622564221236 (Hartree) NormRD=266.3253717520679 SCF= 6 Eeigen=-2029.1742743206141 (Hartree) NormRD= 18.6326751419340 SCF= 7 Eeigen=-2010.8577602025955 (Hartree) NormRD= 0.8320879579508 SCF= 8 Eeigen=-2018.8403623309268 (Hartree) NormRD= 0.0630515229844 SCF= 9 Eeigen=-2013.7907318128819 (Hartree) NormRD= 0.0079252548015 SCF= 10 Eeigen=-2016.7072306855155 (Hartree) NormRD= 0.0026227509683 SCF= 11 Eeigen=-2014.9686038199925 (Hartree) NormRD= 0.0008235736166 SCF= 12 Eeigen=-2015.9942240310388 (Hartree) NormRD= 0.0002879067534 SCF= 13 Eeigen=-2015.3868584946115 (Hartree) NormRD= 0.0000992451019 SCF= 14 Eeigen=-2015.7461075351723 (Hartree) NormRD= 0.0000348146695 SCF= 15 Eeigen=-2015.5332470994845 (Hartree) NormRD= 0.0000121487518 SCF= 16 Eeigen=-2015.6591523589861 (Hartree) NormRD= 0.0000042727508 SCF= 17 Eeigen=-2015.5844875215803 (Hartree) NormRD= 0.0000015044528 SCF= 18 Eeigen=-2015.6287563829433 (Hartree) NormRD= 0.0000005290898 SCF= 19 Eeigen=-2015.6025068065205 (Hartree) NormRD= 0.0000002344237 SCF= 20 Eeigen=-2015.6195170993399 (Hartree) NormRD= 0.0000000815452 SCF= 21 Eeigen=-2015.6093360778548 (Hartree) NormRD= 0.0000000240910 SCF= 22 Eeigen=-2015.6148837843796 (Hartree) NormRD= 0.0000000076828 SCF= 23 Eeigen=-2015.6116016928022 (Hartree) NormRD= 0.0000000026763 SCF= 24 Eeigen=-2015.6133764655151 (Hartree) NormRD= 0.0000000008822 SCF= 25 Eeigen=-2015.6123403419067 (Hartree) NormRD= 0.0000000002999 SCF= 26 Eeigen=-2015.6128851209942 (Hartree) NormRD= 0.0000000068212 SCF= 27 Eeigen=-2015.6128532376472 (Hartree) NormRD= 0.0000000063348 SCF= 28 Eeigen=-2015.6126476331262 (Hartree) NormRD= 0.0000000036141 SCF= 29 Eeigen=-2015.6123480119873 (Hartree) NormRD= 0.0000000007684 SCF= 30 Eeigen=-2015.6122927809513 (Hartree) NormRD= 0.0000000000997 SCF= 31 Eeigen=-2015.6122860474645 (Hartree) NormRD= 0.0000000000266 SCF= 32 Eeigen=-2015.6122856104453 (Hartree) NormRD= 0.0000000000241 SCF= 33 Eeigen=-2015.6122855994215 (Hartree) NormRD= 0.0000000000240 SCF= 34 Eeigen=-2015.6122855903636 (Hartree) NormRD= 0.0000000000240 SCF= 35 Eeigen=-2015.6122855813294 (Hartree) NormRD= 0.0000000000239 SCF= 36 Eeigen=-2015.6122855723061 (Hartree) NormRD= 0.0000000000239 SCF= 37 Eeigen=-2015.6122855632880 (Hartree) NormRD= 0.0000000000238 SCF= 38 Eeigen=-2015.6122855542908 (Hartree) NormRD= 0.0000000000238 SCF= 39 Eeigen=-2015.6122855452898 (Hartree) NormRD= 0.0000000000237 SCF= 40 Eeigen=-2015.6122855363042 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -618.6369346771382 n= 2 l= 0 -84.8017613355687 n= 2 l= 1 -75.5917135021738 n= 3 l= 0 -13.4857351707041 n= 3 l= 1 -10.5186494931942 n= 3 l= 2 -5.5252322896863 n= 4 l= 0 -1.7350991410430 n= 4 l= 1 -1.0061672596874 n= 4 l= 2 -0.0745885848360 n= 5 l= 0 -0.1335659376825 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2015.6122855363042 Ekin = 3474.1596569887006 EHart = 1401.7699921870503 Exc = -105.6715998773857 Eec = -8153.2583360495064 Etot = Ekin + EHart + Exc + Eec Etot = -3383.0002867511412 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.73293150822756 l mu 0 1 -0.13424742086937 l mu 0 2 0.22424405381006 l mu 0 3 0.77165599037190 l mu 0 4 1.52396684769387 l mu 1 0 -1.00291864652894 l mu 1 1 -0.01339544032655 l mu 1 2 0.35244944600923 l mu 1 3 0.93130183964586 l mu 1 4 1.70881748040969 l mu 2 0 -0.07319984293500 l mu 2 1 0.19548468117950 l mu 2 2 0.63011170642253 l mu 2 3 1.25468355247889 l mu 2 4 2.05861747075638 l mu 3 0 0.24224865767490 l mu 3 1 0.60108904760714 l mu 3 2 1.08839849578133 l mu 3 3 1.72804183372192 l mu 3 4 2.53570071956191 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5