*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Si7.5R 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 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 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=-165.6576230397299 (Hartree) NormRD= 0.1568020877265 SCF= 2 Eeigen=-165.5833202635039 (Hartree) NormRD= 0.1397614426386 SCF= 3 Eeigen=-165.5977002869374 (Hartree) NormRD= 0.1370132365841 SCF= 4 Eeigen=-166.3192939499601 (Hartree) NormRD= 0.0334277344177 SCF= 5 Eeigen=-166.5146381684071 (Hartree) NormRD= 0.0036286270234 SCF= 6 Eeigen=-166.4477491163094 (Hartree) NormRD= 0.0002363764435 SCF= 7 Eeigen=-166.4072781339768 (Hartree) NormRD= 0.0000100380647 SCF= 8 Eeigen=-166.3928528260383 (Hartree) NormRD= 0.0000003225341 SCF= 9 Eeigen=-166.3889887516486 (Hartree) NormRD= 0.0000000159828 SCF= 10 Eeigen=-166.3885565492969 (Hartree) NormRD= 0.0000000021704 SCF= 11 Eeigen=-166.3880646842428 (Hartree) NormRD= 0.0000000001926 SCF= 12 Eeigen=-166.3879745629238 (Hartree) NormRD= 0.0000000000188 SCF= 13 Eeigen=-166.3879771636342 (Hartree) NormRD= 0.0000000000113 SCF= 14 Eeigen=-166.3879771613499 (Hartree) NormRD= 0.0000000000112 SCF= 15 Eeigen=-166.3879771605487 (Hartree) NormRD= 0.0000000000112 SCF= 16 Eeigen=-166.3879771597437 (Hartree) NormRD= 0.0000000000111 SCF= 17 Eeigen=-166.3879771589341 (Hartree) NormRD= 0.0000000000111 SCF= 18 Eeigen=-166.3879771581214 (Hartree) NormRD= 0.0000000000111 SCF= 19 Eeigen=-166.3879771573037 (Hartree) NormRD= 0.0000000000110 SCF= 20 Eeigen=-166.3879771564834 (Hartree) NormRD= 0.0000000000110 SCF= 21 Eeigen=-166.3879771556593 (Hartree) NormRD= 0.0000000000110 SCF= 22 Eeigen=-166.3879771548310 (Hartree) NormRD= 0.0000000000110 SCF= 23 Eeigen=-166.3879771539983 (Hartree) NormRD= 0.0000000000109 SCF= 24 Eeigen=-166.3879771531628 (Hartree) NormRD= 0.0000000000109 SCF= 25 Eeigen=-166.3879771523229 (Hartree) NormRD= 0.0000000000109 SCF= 26 Eeigen=-166.3879771514795 (Hartree) NormRD= 0.0000000000109 SCF= 27 Eeigen=-166.3879771506324 (Hartree) NormRD= 0.0000000000108 SCF= 28 Eeigen=-166.3879771497825 (Hartree) NormRD= 0.0000000000108 SCF= 29 Eeigen=-166.3879771489269 (Hartree) NormRD= 0.0000000000108 SCF= 30 Eeigen=-166.3879771480694 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -65.6957356868531 n= 2 l= 0 -5.3980433838109 n= 2 l= 1 -3.8114211678153 n= 3 l= 0 -0.6159309209786 n= 3 l= 1 -0.3416173699651 n= 3 l= 2 -0.0196047150191 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -166.3879771480694 Ekin = -18325.3139252346773 EHart = 128.5020988658403 Exc = -19.6670543421777 Eec = -686.3396301738751 Etot = Ekin + EHart + Exc + Eec Etot = -18902.8185108848884 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.61440505250866 l mu 0 1 -0.01062937933162 l mu 0 2 0.47055960508497 l mu 0 3 1.17256586832123 l mu 0 4 2.05760146726131 l mu 1 0 -0.33987500779255 l mu 1 1 0.09605869352263 l mu 1 2 0.59570068453847 l mu 1 3 1.30133760598060 l mu 1 4 2.17860741846994 l mu 2 0 -0.01829825852011 l mu 2 1 0.29436252953243 l mu 2 2 0.80074953739428 l mu 2 3 1.50405532369751 l mu 2 4 2.40083067691250 l mu 3 0 0.24286723820157 l mu 3 1 0.68222499582659 l mu 3 2 1.33145860437023 l mu 3 3 2.19004722684284 l mu 3 4 3.25781052002167 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5