*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Si6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 14 max.ocupied.N 3 total.electron 14.0000 valence.electron 4.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 grid.num 10000 grid.num.output 2000 <<< SCF >>> scf.maxIter 35 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 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.50000 local.origin.ratio 4.80000 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 0.02000 pcc.ratio.origin 8.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 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=-166.3375805643634 (Hartree) NormRD= 0.0822352556299 SCF= 2 Eeigen=-166.2625768679544 (Hartree) NormRD= 0.0633671204452 SCF= 3 Eeigen=-166.2396436584233 (Hartree) NormRD= 0.0626925221905 SCF= 4 Eeigen=-164.1012979059436 (Hartree) NormRD= 0.0167088155063 SCF= 5 Eeigen=-162.8800412905333 (Hartree) NormRD= 0.0027969161237 SCF= 6 Eeigen=-162.5325395394013 (Hartree) NormRD= 0.0002892083249 SCF= 7 Eeigen=-162.4560974519985 (Hartree) NormRD= 0.0000182905019 SCF= 8 Eeigen=-162.4355131328780 (Hartree) NormRD= 0.0000006066626 SCF= 9 Eeigen=-162.4324210604541 (Hartree) NormRD= 0.0000000231103 SCF= 10 Eeigen=-162.4316725618066 (Hartree) NormRD= 0.0000000010389 SCF= 11 Eeigen=-162.4315216107433 (Hartree) NormRD= 0.0000000001101 SCF= 12 Eeigen=-162.4314406120160 (Hartree) NormRD= 0.0000000000133 SCF= 13 Eeigen=-162.4314427708978 (Hartree) NormRD= 0.0000000000102 SCF= 14 Eeigen=-162.4314427950617 (Hartree) NormRD= 0.0000000000102 SCF= 15 Eeigen=-162.4314428156862 (Hartree) NormRD= 0.0000000000101 SCF= 16 Eeigen=-162.4314428362735 (Hartree) NormRD= 0.0000000000101 SCF= 17 Eeigen=-162.4314428568235 (Hartree) NormRD= 0.0000000000101 SCF= 18 Eeigen=-162.4314428773378 (Hartree) NormRD= 0.0000000000101 SCF= 19 Eeigen=-162.4314428978150 (Hartree) NormRD= 0.0000000000100 SCF= 20 Eeigen=-162.4314429182552 (Hartree) NormRD= 0.0000000000100 SCF= 21 Eeigen=-162.4314429386590 (Hartree) NormRD= 0.0000000000100 SCF= 22 Eeigen=-162.4314429590268 (Hartree) NormRD= 0.0000000000100 SCF= 23 Eeigen=-162.4314429793572 (Hartree) NormRD= 0.0000000000099 SCF= 24 Eeigen=-162.4314429996526 (Hartree) NormRD= 0.0000000000099 SCF= 25 Eeigen=-162.4314430199102 (Hartree) NormRD= 0.0000000000099 SCF= 26 Eeigen=-162.4314430401324 (Hartree) NormRD= 0.0000000000098 SCF= 27 Eeigen=-162.4314430603179 (Hartree) NormRD= 0.0000000000098 SCF= 28 Eeigen=-162.4314430804685 (Hartree) NormRD= 0.0000000000098 SCF= 29 Eeigen=-162.4314431005810 (Hartree) NormRD= 0.0000000000098 SCF= 30 Eeigen=-162.4314431206598 (Hartree) NormRD= 0.0000000000097 SCF= 31 Eeigen=-162.4314431407009 (Hartree) NormRD= 0.0000000000097 SCF= 32 Eeigen=-162.4314431607074 (Hartree) NormRD= 0.0000000000097 SCF= 33 Eeigen=-162.4314431806780 (Hartree) NormRD= 0.0000000000097 SCF= 34 Eeigen=-162.4314432006109 (Hartree) NormRD= 0.0000000000096 SCF= 35 Eeigen=-162.4314432205096 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -65.3170953442245 n= 2 l= 0 -5.0469140806729 n= 2 l= 1 -3.4601015367259 n= 3 l= 0 -0.3624832449161 n= 3 l= 1 -0.1089243302636 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -162.4314432205096 Ekin = 289.1959608903896 EHart = 132.8223814943335 Exc = -19.6594364983423 Eec = -691.2963352783632 Etot = Ekin + EHart + Exc + Eec Etot = -288.9374293919824 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.36154418762402 l mu 0 1 0.26489497068355 l mu 0 2 1.09949786634741 l mu 0 3 2.24653604908162 l mu 0 4 3.62911433610964 l mu 1 0 -0.10770679555006 l mu 1 1 0.42416724715700 l mu 1 2 1.26734204808823 l mu 1 3 2.39575884071093 l mu 1 4 3.78139425137376 l mu 2 0 0.20236013616968 l mu 2 1 0.70312312915931 l mu 2 2 1.52204884810474 l mu 2 3 2.65276406436390 l mu 2 4 4.09801003174582 l mu 3 0 0.52447226953785 l mu 3 1 1.27320596175716 l mu 3 2 2.34020957943625 l mu 3 3 3.74003741955694 l mu 3 4 5.46485031793859 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5