*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Si5.0R 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 8000 grid.num.output 2000 <<< SCF >>> scf.maxIter 30 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.40000 local.origin.ratio 10.00000 log.deri.RadF.calc OFF log.deri.MinE -4.00000 log.deri.MaxE 2.00000 log.deri.num 60 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=-165.8511436032353 (Hartree) NormRD= 0.0630970017319 SCF= 2 Eeigen=-165.7781404136183 (Hartree) NormRD= 0.0484036842743 SCF= 3 Eeigen=-165.7581026218025 (Hartree) NormRD= 0.0479466984960 SCF= 4 Eeigen=-163.6480253105748 (Hartree) NormRD= 0.0124406398884 SCF= 5 Eeigen=-162.4644944701066 (Hartree) NormRD= 0.0017149850253 SCF= 6 Eeigen=-162.1203956881396 (Hartree) NormRD= 0.0001443793516 SCF= 7 Eeigen=-162.0375679705567 (Hartree) NormRD= 0.0000067892479 SCF= 8 Eeigen=-162.0212187068775 (Hartree) NormRD= 0.0000002424765 SCF= 9 Eeigen=-162.0181789635386 (Hartree) NormRD= 0.0000000097011 SCF= 10 Eeigen=-162.0177672330061 (Hartree) NormRD= 0.0000000018587 SCF= 11 Eeigen=-162.0173945127881 (Hartree) NormRD= 0.0000000001879 SCF= 12 Eeigen=-162.0174701902796 (Hartree) NormRD= 0.0000000000095 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -65.3719310351339 n= 2 l= 0 -5.0709752982874 n= 2 l= 1 -3.4850487532243 n= 3 l= 0 -0.3512223195568 n= 3 l= 1 -0.0787963754671 n= 3 l= 2 0.2867550241506 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -162.0174701902796 Ekin = 289.3426936606574 EHart = 132.5607801073913 Exc = -19.6409379037003 Eec = -690.5324188291160 Etot = Ekin + EHart + Exc + Eec Etot = -288.2698829647675 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.34979470660911 l mu 0 1 0.50838736107238 l mu 0 2 1.75103767341024 l mu 0 3 3.30161808091061 l mu 0 4 5.10449795312221 l mu 1 0 -0.07670918927798 l mu 1 1 0.71252288948521 l mu 1 2 1.93436608834480 l mu 1 3 3.47473222830803 l mu 1 4 5.43412948300691 l mu 2 0 0.28973025475841 l mu 2 1 1.03183567668791 l mu 2 2 2.23855847127013 l mu 2 3 3.89506222446627 l mu 2 4 6.00111502845894 l mu 3 0 0.75505495053821 l mu 3 1 1.86549895613963 l mu 3 2 3.46675216453396 l mu 3 3 5.56443080539748 l mu 3 4 8.11498772528612 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5