*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Si5.5 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 2.015 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 5.50000 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=-166.4061448056139 (Hartree) NormRD= 0.0854121398547 SCF= 2 Eeigen=-166.3312724616033 (Hartree) NormRD= 0.0660512226699 SCF= 3 Eeigen=-166.3059875835353 (Hartree) NormRD= 0.0653328817935 SCF= 4 Eeigen=-163.9975228888106 (Hartree) NormRD= 0.0174285914725 SCF= 5 Eeigen=-162.6115166830939 (Hartree) NormRD= 0.0029385785369 SCF= 6 Eeigen=-162.1689216332043 (Hartree) NormRD= 0.0003098527573 SCF= 7 Eeigen=-162.0657856004228 (Hartree) NormRD= 0.0000207748306 SCF= 8 Eeigen=-162.0400605987372 (Hartree) NormRD= 0.0000007188355 SCF= 9 Eeigen=-162.0359847745955 (Hartree) NormRD= 0.0000000258965 SCF= 10 Eeigen=-162.0350012787307 (Hartree) NormRD= 0.0000000017168 SCF= 11 Eeigen=-162.0348140109443 (Hartree) NormRD= 0.0000000000788 SCF= 12 Eeigen=-162.0348312075976 (Hartree) NormRD= 0.0000000000034 SCF= 13 Eeigen=-162.0348302228325 (Hartree) NormRD= 0.0000000000029 SCF= 14 Eeigen=-162.0348302086343 (Hartree) NormRD= 0.0000000000028 SCF= 15 Eeigen=-162.0348301944568 (Hartree) NormRD= 0.0000000000028 SCF= 16 Eeigen=-162.0348301802997 (Hartree) NormRD= 0.0000000000028 SCF= 17 Eeigen=-162.0348301661630 (Hartree) NormRD= 0.0000000000028 SCF= 18 Eeigen=-162.0348301520473 (Hartree) NormRD= 0.0000000000028 SCF= 19 Eeigen=-162.0348301379523 (Hartree) NormRD= 0.0000000000028 SCF= 20 Eeigen=-162.0348301238770 (Hartree) NormRD= 0.0000000000028 SCF= 21 Eeigen=-162.0348301098292 (Hartree) NormRD= 0.0000000000028 SCF= 22 Eeigen=-162.0348300957869 (Hartree) NormRD= 0.0000000000028 SCF= 23 Eeigen=-162.0348300817737 (Hartree) NormRD= 0.0000000000028 SCF= 24 Eeigen=-162.0348300677797 (Hartree) NormRD= 0.0000000000028 SCF= 25 Eeigen=-162.0348300538056 (Hartree) NormRD= 0.0000000000028 SCF= 26 Eeigen=-162.0348300398525 (Hartree) NormRD= 0.0000000000028 SCF= 27 Eeigen=-162.0348300259193 (Hartree) NormRD= 0.0000000000028 SCF= 28 Eeigen=-162.0348300120063 (Hartree) NormRD= 0.0000000000028 SCF= 29 Eeigen=-162.0348299981134 (Hartree) NormRD= 0.0000000000027 SCF= 30 Eeigen=-162.0348299842395 (Hartree) NormRD= 0.0000000000027 SCF= 31 Eeigen=-162.0348299703881 (Hartree) NormRD= 0.0000000000027 SCF= 32 Eeigen=-162.0348299565549 (Hartree) NormRD= 0.0000000000027 SCF= 33 Eeigen=-162.0348299427432 (Hartree) NormRD= 0.0000000000027 SCF= 34 Eeigen=-162.0348299289505 (Hartree) NormRD= 0.0000000000027 SCF= 35 Eeigen=-162.0348299151773 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -65.2843567955579 n= 2 l= 0 -5.0170717336648 n= 2 l= 1 -3.4301113958106 n= 3 l= 0 -0.3422255956369 n= 3 l= 1 -0.0834266452973 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -162.0348299151773 Ekin = 289.3360911145057 EHart = 133.1978590664451 Exc = -19.6878173278363 Eec = -691.7538671150337 Etot = Ekin + EHart + Exc + Eec Etot = -288.9077342619192 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.34126965245283 l mu 0 1 0.37563323736941 l mu 0 2 1.39494269193082 l mu 0 3 2.75674296977311 l mu 0 4 4.36537033094086 l mu 1 0 -0.08206593669251 l mu 1 1 0.55711852910480 l mu 1 2 1.57430669553721 l mu 1 3 2.91097913427173 l mu 1 4 4.56367242942988 l mu 2 0 0.25047306986064 l mu 2 1 0.85722366356410 l mu 2 2 1.84387881776082 l mu 2 3 3.20566980550291 l mu 2 4 4.94935292378853 l mu 3 0 0.63108834903548 l mu 3 1 1.53538838553797 l mu 3 2 2.82868474766002 l mu 3 3 4.52299264257309 l mu 3 4 6.59796206180460 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5