*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Si6.5 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 2.140 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 6.50000 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=-166.2703532404838 (Hartree) NormRD= 0.0805191054845 SCF= 2 Eeigen=-166.1952259173249 (Hartree) NormRD= 0.0619412591928 SCF= 3 Eeigen=-166.1737844247481 (Hartree) NormRD= 0.0612890914300 SCF= 4 Eeigen=-164.1528376628452 (Hartree) NormRD= 0.0163306694873 SCF= 5 Eeigen=-163.0481501590907 (Hartree) NormRD= 0.0027250438729 SCF= 6 Eeigen=-162.7677501861964 (Hartree) NormRD= 0.0002782085811 SCF= 7 Eeigen=-162.7082911207317 (Hartree) NormRD= 0.0000168276250 SCF= 8 Eeigen=-162.6908122921899 (Hartree) NormRD= 0.0000005507891 SCF= 9 Eeigen=-162.6884175874919 (Hartree) NormRD= 0.0000000215666 SCF= 10 Eeigen=-162.6878013339888 (Hartree) NormRD= 0.0000000008659 SCF= 11 Eeigen=-162.6875822816181 (Hartree) NormRD= 0.0000000000471 SCF= 12 Eeigen=-162.6875884909992 (Hartree) NormRD= 0.0000000000038 SCF= 13 Eeigen=-162.6875878906353 (Hartree) NormRD= 0.0000000000035 SCF= 14 Eeigen=-162.6875878730511 (Hartree) NormRD= 0.0000000000035 SCF= 15 Eeigen=-162.6875878554905 (Hartree) NormRD= 0.0000000000035 SCF= 16 Eeigen=-162.6875878379504 (Hartree) NormRD= 0.0000000000035 SCF= 17 Eeigen=-162.6875878204274 (Hartree) NormRD= 0.0000000000035 SCF= 18 Eeigen=-162.6875878029476 (Hartree) NormRD= 0.0000000000035 SCF= 19 Eeigen=-162.6875877854807 (Hartree) NormRD= 0.0000000000035 SCF= 20 Eeigen=-162.6875877680395 (Hartree) NormRD= 0.0000000000034 SCF= 21 Eeigen=-162.6875877506202 (Hartree) NormRD= 0.0000000000034 SCF= 22 Eeigen=-162.6875877332259 (Hartree) NormRD= 0.0000000000034 SCF= 23 Eeigen=-162.6875877158546 (Hartree) NormRD= 0.0000000000034 SCF= 24 Eeigen=-162.6875876985052 (Hartree) NormRD= 0.0000000000034 SCF= 25 Eeigen=-162.6875876811820 (Hartree) NormRD= 0.0000000000034 SCF= 26 Eeigen=-162.6875876638815 (Hartree) NormRD= 0.0000000000034 SCF= 27 Eeigen=-162.6875876466036 (Hartree) NormRD= 0.0000000000034 SCF= 28 Eeigen=-162.6875876293497 (Hartree) NormRD= 0.0000000000034 SCF= 29 Eeigen=-162.6875876121185 (Hartree) NormRD= 0.0000000000034 SCF= 30 Eeigen=-162.6875875949112 (Hartree) NormRD= 0.0000000000034 SCF= 31 Eeigen=-162.6875875777284 (Hartree) NormRD= 0.0000000000034 SCF= 32 Eeigen=-162.6875875605681 (Hartree) NormRD= 0.0000000000034 SCF= 33 Eeigen=-162.6875875434299 (Hartree) NormRD= 0.0000000000034 SCF= 34 Eeigen=-162.6875875263166 (Hartree) NormRD= 0.0000000000033 SCF= 35 Eeigen=-162.6875875092256 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -65.3382628612872 n= 2 l= 0 -5.0663081916145 n= 2 l= 1 -3.4795782029775 n= 3 l= 0 -0.3754703076269 n= 3 l= 1 -0.1250177851518 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -162.6875875092256 Ekin = 289.1141335132655 EHart = 132.5772324216192 Exc = -19.6409185962888 Eec = -691.0043814900441 Etot = Ekin + EHart + Exc + Eec Etot = -288.9539341514483 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.37453462041516 l mu 0 1 0.18911598717324 l mu 0 2 0.88089853688667 l mu 0 3 1.85322791804370 l mu 0 4 3.04865181556755 l mu 1 0 -0.12389313959296 l mu 1 1 0.32914864306189 l mu 1 2 1.03609096658037 l mu 1 3 1.99830994653482 l mu 1 4 3.18253825929217 l mu 2 0 0.16766662080694 l mu 2 1 0.58771716774156 l mu 2 2 1.27792517168932 l mu 2 3 2.23207758740459 l mu 2 4 3.45015787481526 l mu 3 0 0.44382203723731 l mu 3 1 1.07469702326587 l mu 3 2 1.97056967885391 l mu 3 3 3.14542860625078 l mu 3 4 4.59795828043045 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5