*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Si5.0 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 1.946 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 5.00000 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=-166.4679561159557 (Hartree) NormRD= 0.0914505471255 SCF= 2 Eeigen=-166.3931327375448 (Hartree) NormRD= 0.0712531628198 SCF= 3 Eeigen=-166.3639778697984 (Hartree) NormRD= 0.0704464193488 SCF= 4 Eeigen=-163.8066008160718 (Hartree) NormRD= 0.0188231883093 SCF= 5 Eeigen=-162.1854152222021 (Hartree) NormRD= 0.0032144025675 SCF= 6 Eeigen=-161.6048225898442 (Hartree) NormRD= 0.0003477601369 SCF= 7 Eeigen=-161.4581028958197 (Hartree) NormRD= 0.0000249376246 SCF= 8 Eeigen=-161.4232110417578 (Hartree) NormRD= 0.0000009533855 SCF= 9 Eeigen=-161.4175473001679 (Hartree) NormRD= 0.0000000345840 SCF= 10 Eeigen=-161.4164664309949 (Hartree) NormRD= 0.0000000029692 SCF= 11 Eeigen=-161.4160970134113 (Hartree) NormRD= 0.0000000001584 SCF= 12 Eeigen=-161.4160688030986 (Hartree) NormRD= 0.0000000000070 SCF= 13 Eeigen=-161.4160683386983 (Hartree) NormRD= 0.0000000000053 SCF= 14 Eeigen=-161.4160683356426 (Hartree) NormRD= 0.0000000000053 SCF= 15 Eeigen=-161.4160683325902 (Hartree) NormRD= 0.0000000000053 SCF= 16 Eeigen=-161.4160683295356 (Hartree) NormRD= 0.0000000000052 SCF= 17 Eeigen=-161.4160683264830 (Hartree) NormRD= 0.0000000000052 SCF= 18 Eeigen=-161.4160683234311 (Hartree) NormRD= 0.0000000000052 SCF= 19 Eeigen=-161.4160683203805 (Hartree) NormRD= 0.0000000000052 SCF= 20 Eeigen=-161.4160683173301 (Hartree) NormRD= 0.0000000000052 SCF= 21 Eeigen=-161.4160683142818 (Hartree) NormRD= 0.0000000000052 SCF= 22 Eeigen=-161.4160683112327 (Hartree) NormRD= 0.0000000000052 SCF= 23 Eeigen=-161.4160683081855 (Hartree) NormRD= 0.0000000000052 SCF= 24 Eeigen=-161.4160683051399 (Hartree) NormRD= 0.0000000000052 SCF= 25 Eeigen=-161.4160683020937 (Hartree) NormRD= 0.0000000000052 SCF= 26 Eeigen=-161.4160682990481 (Hartree) NormRD= 0.0000000000051 SCF= 27 Eeigen=-161.4160682960044 (Hartree) NormRD= 0.0000000000051 SCF= 28 Eeigen=-161.4160682929618 (Hartree) NormRD= 0.0000000000051 SCF= 29 Eeigen=-161.4160682899195 (Hartree) NormRD= 0.0000000000051 SCF= 30 Eeigen=-161.4160682868781 (Hartree) NormRD= 0.0000000000051 SCF= 31 Eeigen=-161.4160682838371 (Hartree) NormRD= 0.0000000000051 SCF= 32 Eeigen=-161.4160682807980 (Hartree) NormRD= 0.0000000000051 SCF= 33 Eeigen=-161.4160682777596 (Hartree) NormRD= 0.0000000000051 SCF= 34 Eeigen=-161.4160682747217 (Hartree) NormRD= 0.0000000000051 SCF= 35 Eeigen=-161.4160682716841 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -65.2333771108972 n= 2 l= 0 -4.9710183837625 n= 2 l= 1 -3.3837934533819 n= 3 l= 0 -0.3098481074897 n= 3 l= 1 -0.0424101735470 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -161.4160682716841 Ekin = 289.5788511143222 EHart = 133.7747728507698 Exc = -19.7315216370735 Eec = -692.4751056599594 Etot = Ekin + EHart + Exc + Eec Etot = -288.8530033319408 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.30884919890177 l mu 0 1 0.54110284545479 l mu 0 2 1.80164180021173 l mu 0 3 3.42532536737900 l mu 0 4 5.32354448289386 l mu 1 0 -0.04082869195400 l mu 1 1 0.74765143935362 l mu 1 2 1.98943907395897 l mu 1 3 3.59585329815027 l mu 1 4 5.62182889040813 l mu 2 0 0.31915635480487 l mu 2 1 1.06862236708105 l mu 2 2 2.27974673610878 l mu 2 3 3.95277751495194 l mu 2 4 6.09952198873455 l mu 3 0 0.77617940623252 l mu 3 1 1.89207121017275 l mu 3 2 3.49254024159413 l mu 3 3 5.57940304392740 l mu 3 4 8.11021622244256 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5