*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name S6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 16 max.ocupied.N 3 total.electron 16.0000 valence.electron 6.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.140 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 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 0.00000000000100 <<< 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 3.50000 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 0.10000 pcc.ratio.origin 5.00000 <<< 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 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-233.2326089204199 (Hartree) NormRD= 0.1876378728450 SCF= 2 Eeigen=-233.0579832109869 (Hartree) NormRD= 0.1543024957565 SCF= 3 Eeigen=-233.0177182874409 (Hartree) NormRD= 0.1521841431367 SCF= 4 Eeigen=-230.1181805357670 (Hartree) NormRD= 0.0411158455281 SCF= 5 Eeigen=-228.7552444512358 (Hartree) NormRD= 0.0073301359848 SCF= 6 Eeigen=-228.5209749646866 (Hartree) NormRD= 0.0007126485738 SCF= 7 Eeigen=-228.4232374243361 (Hartree) NormRD= 0.0000374036796 SCF= 8 Eeigen=-228.3993134412551 (Hartree) NormRD= 0.0000012931920 SCF= 9 Eeigen=-228.3944178616408 (Hartree) NormRD= 0.0000000466677 SCF= 10 Eeigen=-228.3937038206988 (Hartree) NormRD= 0.0000000022813 SCF= 11 Eeigen=-228.3937692704783 (Hartree) NormRD= 0.0000000005952 SCF= 12 Eeigen=-228.3933966214103 (Hartree) NormRD= 0.0000000000888 SCF= 13 Eeigen=-228.3934594017722 (Hartree) NormRD= 0.0000000000047 SCF= 14 Eeigen=-228.3934599570132 (Hartree) NormRD= 0.0000000000041 SCF= 15 Eeigen=-228.3934599689355 (Hartree) NormRD= 0.0000000000041 SCF= 16 Eeigen=-228.3934599808323 (Hartree) NormRD= 0.0000000000041 SCF= 17 Eeigen=-228.3934599927029 (Hartree) NormRD= 0.0000000000041 SCF= 18 Eeigen=-228.3934600045471 (Hartree) NormRD= 0.0000000000041 SCF= 19 Eeigen=-228.3934600163635 (Hartree) NormRD= 0.0000000000041 SCF= 20 Eeigen=-228.3934600281565 (Hartree) NormRD= 0.0000000000041 SCF= 21 Eeigen=-228.3934600399229 (Hartree) NormRD= 0.0000000000041 SCF= 22 Eeigen=-228.3934600516617 (Hartree) NormRD= 0.0000000000040 SCF= 23 Eeigen=-228.3934600633776 (Hartree) NormRD= 0.0000000000040 SCF= 24 Eeigen=-228.3934600750649 (Hartree) NormRD= 0.0000000000040 SCF= 25 Eeigen=-228.3934600867267 (Hartree) NormRD= 0.0000000000040 SCF= 26 Eeigen=-228.3934600983653 (Hartree) NormRD= 0.0000000000040 SCF= 27 Eeigen=-228.3934601099777 (Hartree) NormRD= 0.0000000000040 SCF= 28 Eeigen=-228.3934601215638 (Hartree) NormRD= 0.0000000000040 SCF= 29 Eeigen=-228.3934601331233 (Hartree) NormRD= 0.0000000000040 SCF= 30 Eeigen=-228.3934601446580 (Hartree) NormRD= 0.0000000000040 SCF= 31 Eeigen=-228.3934601561675 (Hartree) NormRD= 0.0000000000039 SCF= 32 Eeigen=-228.3934601676512 (Hartree) NormRD= 0.0000000000039 SCF= 33 Eeigen=-228.3934601791104 (Hartree) NormRD= 0.0000000000039 SCF= 34 Eeigen=-228.3934601905440 (Hartree) NormRD= 0.0000000000039 SCF= 35 Eeigen=-228.3934602019523 (Hartree) NormRD= 0.0000000000039 SCF= 36 Eeigen=-228.3934602133353 (Hartree) NormRD= 0.0000000000039 SCF= 37 Eeigen=-228.3934602246928 (Hartree) NormRD= 0.0000000000039 SCF= 38 Eeigen=-228.3934602360259 (Hartree) NormRD= 0.0000000000039 SCF= 39 Eeigen=-228.3934602473326 (Hartree) NormRD= 0.0000000000039 SCF= 40 Eeigen=-228.3934602586154 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -88.1009473358397 n= 2 l= 0 -7.7383224403822 n= 2 l= 1 -5.7425760493142 n= 3 l= 0 -0.6252948145153 n= 3 l= 1 -0.2522186953139 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -228.3934602586154 Ekin = 398.6287772821261 EHart = 177.4602035252388 Exc = -24.2410342601355 Eec = -949.8999324130142 Etot = Ekin + EHart + Exc + Eec Etot = -398.0519858657848 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.62385921032619 l mu 0 1 0.12194516188470 l mu 0 2 0.76067285560592 l mu 0 3 1.70735688559282 l mu 0 4 2.91483253317321 l mu 1 0 -0.25071520410114 l mu 1 1 0.25283759876470 l mu 1 2 0.92322830281479 l mu 1 3 1.88456321270014 l mu 1 4 3.11058330514656 l mu 2 0 0.17262810558876 l mu 2 1 0.54536802805383 l mu 2 2 1.20340154608967 l mu 2 3 2.14218616575225 l mu 2 4 3.35822678892671 l mu 3 0 0.46721203934011 l mu 3 1 1.08961376276095 l mu 3 2 1.95804843339835 l mu 3 3 3.09351529331642 l mu 3 4 4.50448436305355 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5