*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Si7.0 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 2.197 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 7.00000 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=-166.2080895104082 (Hartree) NormRD= 0.0795734090143 SCF= 2 Eeigen=-166.1328740688178 (Hartree) NormRD= 0.0611700300268 SCF= 3 Eeigen=-166.1124069870216 (Hartree) NormRD= 0.0605295265808 SCF= 4 Eeigen=-164.1730856660960 (Hartree) NormRD= 0.0161268597495 SCF= 5 Eeigen=-163.1522741227176 (Hartree) NormRD= 0.0026896626673 SCF= 6 Eeigen=-162.9205411715171 (Hartree) NormRD= 0.0002723787612 SCF= 7 Eeigen=-162.8722098461452 (Hartree) NormRD= 0.0000159334792 SCF= 8 Eeigen=-162.8568401688675 (Hartree) NormRD= 0.0000005219105 SCF= 9 Eeigen=-162.8549421598690 (Hartree) NormRD= 0.0000000207885 SCF= 10 Eeigen=-162.8544766326164 (Hartree) NormRD= 0.0000000008241 SCF= 11 Eeigen=-162.8541810046817 (Hartree) NormRD= 0.0000000000581 SCF= 12 Eeigen=-162.8541975912067 (Hartree) NormRD= 0.0000000000037 SCF= 13 Eeigen=-162.8541968155291 (Hartree) NormRD= 0.0000000000035 SCF= 14 Eeigen=-162.8541967963223 (Hartree) NormRD= 0.0000000000035 SCF= 15 Eeigen=-162.8541967771435 (Hartree) NormRD= 0.0000000000034 SCF= 16 Eeigen=-162.8541967579913 (Hartree) NormRD= 0.0000000000034 SCF= 17 Eeigen=-162.8541967388637 (Hartree) NormRD= 0.0000000000034 SCF= 18 Eeigen=-162.8541967197616 (Hartree) NormRD= 0.0000000000034 SCF= 19 Eeigen=-162.8541967006854 (Hartree) NormRD= 0.0000000000034 SCF= 20 Eeigen=-162.8541966816355 (Hartree) NormRD= 0.0000000000034 SCF= 21 Eeigen=-162.8541966626063 (Hartree) NormRD= 0.0000000000034 SCF= 22 Eeigen=-162.8541966436103 (Hartree) NormRD= 0.0000000000034 SCF= 23 Eeigen=-162.8541966246346 (Hartree) NormRD= 0.0000000000034 SCF= 24 Eeigen=-162.8541966056846 (Hartree) NormRD= 0.0000000000034 SCF= 25 Eeigen=-162.8541965867617 (Hartree) NormRD= 0.0000000000034 SCF= 26 Eeigen=-162.8541965678615 (Hartree) NormRD= 0.0000000000034 SCF= 27 Eeigen=-162.8541965489884 (Hartree) NormRD= 0.0000000000034 SCF= 28 Eeigen=-162.8541965301400 (Hartree) NormRD= 0.0000000000034 SCF= 29 Eeigen=-162.8541965113161 (Hartree) NormRD= 0.0000000000033 SCF= 30 Eeigen=-162.8541964925178 (Hartree) NormRD= 0.0000000000033 SCF= 31 Eeigen=-162.8541964737445 (Hartree) NormRD= 0.0000000000033 SCF= 32 Eeigen=-162.8541964549957 (Hartree) NormRD= 0.0000000000033 SCF= 33 Eeigen=-162.8541964362716 (Hartree) NormRD= 0.0000000000033 SCF= 34 Eeigen=-162.8541964175748 (Hartree) NormRD= 0.0000000000033 SCF= 35 Eeigen=-162.8541963989001 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -65.3520436970828 n= 2 l= 0 -5.0789649832960 n= 2 l= 1 -3.4922787960851 n= 3 l= 0 -0.3839544939570 n= 3 l= 1 -0.1352986368587 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -162.8541963989001 Ekin = 289.0656994267391 EHart = 132.4165949404800 Exc = -19.6287988450677 Eec = -690.8170571400250 Etot = Ekin + EHart + Exc + Eec Etot = -288.9635616178736 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.38301655845839 l mu 0 1 0.13620269218988 l mu 0 2 0.71617226828709 l mu 0 3 1.54668673076216 l mu 0 4 2.58466837944249 l mu 1 0 -0.13423406661634 l mu 1 1 0.25977115050925 l mu 1 2 0.85881693027418 l mu 1 3 1.68622909346237 l mu 1 4 2.71136342326568 l mu 2 0 0.14196863061899 l mu 2 1 0.49922242474366 l mu 2 2 1.08849145340893 l mu 2 3 1.90449580817187 l mu 2 4 2.94552688235332 l mu 3 0 0.38129512690955 l mu 3 1 0.92060066722443 l mu 3 2 1.68402420278873 l mu 3 3 2.68382702453138 l mu 3 4 3.92194162833133 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5