*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Si7.5 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 2.251 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 7.50000 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=-166.1522888644191 (Hartree) NormRD= 0.0790433125227 SCF= 2 Eeigen=-166.0770197439386 (Hartree) NormRD= 0.0607434876986 SCF= 3 Eeigen=-166.0572116188571 (Hartree) NormRD= 0.0601091244816 SCF= 4 Eeigen=-164.1757539583267 (Hartree) NormRD= 0.0160178321781 SCF= 5 Eeigen=-163.2158260008702 (Hartree) NormRD= 0.0026744356251 SCF= 6 Eeigen=-163.0201025082262 (Hartree) NormRD= 0.0002695144648 SCF= 7 Eeigen=-162.9792776497520 (Hartree) NormRD= 0.0000153737860 SCF= 8 Eeigen=-162.9654489831736 (Hartree) NormRD= 0.0000005066176 SCF= 9 Eeigen=-162.9639027156158 (Hartree) NormRD= 0.0000000194064 SCF= 10 Eeigen=-162.9636250492923 (Hartree) NormRD= 0.0000000010918 SCF= 11 Eeigen=-162.9632351964574 (Hartree) NormRD= 0.0000000000766 SCF= 12 Eeigen=-162.9632050293743 (Hartree) NormRD= 0.0000000000043 SCF= 13 Eeigen=-162.9632045287658 (Hartree) NormRD= 0.0000000000038 SCF= 14 Eeigen=-162.9632045211333 (Hartree) NormRD= 0.0000000000036 SCF= 15 Eeigen=-162.9632045063321 (Hartree) NormRD= 0.0000000000036 SCF= 16 Eeigen=-162.9632044915498 (Hartree) NormRD= 0.0000000000036 SCF= 17 Eeigen=-162.9632044767873 (Hartree) NormRD= 0.0000000000036 SCF= 18 Eeigen=-162.9632044620447 (Hartree) NormRD= 0.0000000000036 SCF= 19 Eeigen=-162.9632044473205 (Hartree) NormRD= 0.0000000000036 SCF= 20 Eeigen=-162.9632044326169 (Hartree) NormRD= 0.0000000000036 SCF= 21 Eeigen=-162.9632044179314 (Hartree) NormRD= 0.0000000000036 SCF= 22 Eeigen=-162.9632044032669 (Hartree) NormRD= 0.0000000000036 SCF= 23 Eeigen=-162.9632043886203 (Hartree) NormRD= 0.0000000000036 SCF= 24 Eeigen=-162.9632043739933 (Hartree) NormRD= 0.0000000000035 SCF= 25 Eeigen=-162.9632043593859 (Hartree) NormRD= 0.0000000000035 SCF= 26 Eeigen=-162.9632043448042 (Hartree) NormRD= 0.0000000000035 SCF= 27 Eeigen=-162.9632043302167 (Hartree) NormRD= 0.0000000000035 SCF= 28 Eeigen=-162.9632043156706 (Hartree) NormRD= 0.0000000000035 SCF= 29 Eeigen=-162.9632043011479 (Hartree) NormRD= 0.0000000000035 SCF= 30 Eeigen=-162.9632042866368 (Hartree) NormRD= 0.0000000000035 SCF= 31 Eeigen=-162.9632042721435 (Hartree) NormRD= 0.0000000000035 SCF= 32 Eeigen=-162.9632042576704 (Hartree) NormRD= 0.0000000000035 SCF= 33 Eeigen=-162.9632042432136 (Hartree) NormRD= 0.0000000000035 SCF= 34 Eeigen=-162.9632042287808 (Hartree) NormRD= 0.0000000000035 SCF= 35 Eeigen=-162.9632042143645 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -65.3610792226444 n= 2 l= 0 -5.0872573961745 n= 2 l= 1 -3.5005917264441 n= 3 l= 0 -0.3895672516442 n= 3 l= 1 -0.1419230573869 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -162.9632042143645 Ekin = 289.0366387965209 EHart = 132.3110407105267 Exc = -19.6208516442544 Eec = -690.6962686648229 Etot = Ekin + EHart + Exc + Eec Etot = -288.9694408020297 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.38862438677025 l mu 0 1 0.09858708275428 l mu 0 2 0.58991988432505 l mu 0 3 1.30495088803156 l mu 0 4 2.21040109609668 l mu 1 0 -0.14089661086297 l mu 1 1 0.20816173655449 l mu 1 2 0.72072497339177 l mu 1 3 1.43772630617850 l mu 1 4 2.33320419810100 l mu 2 0 0.12246884438221 l mu 2 1 0.42995811809401 l mu 2 2 0.93864473096272 l mu 2 3 1.64441112832531 l mu 2 4 2.54465741510240 l mu 3 0 0.33180793645316 l mu 3 1 0.79844743193162 l mu 3 2 1.45726601662283 l mu 3 3 2.31848689543046 l mu 3 4 3.38554099953937 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5