*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name S5.0 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 1.946 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 5.00000 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=-233.4700211628910 (Hartree) NormRD= 0.1961796573223 SCF= 2 Eeigen=-233.2950806311304 (Hartree) NormRD= 0.1616669137674 SCF= 3 Eeigen=-233.2480392149447 (Hartree) NormRD= 0.1593905222813 SCF= 4 Eeigen=-229.9421065674171 (Hartree) NormRD= 0.0429132148108 SCF= 5 Eeigen=-228.1357146508751 (Hartree) NormRD= 0.0077326296981 SCF= 6 Eeigen=-227.6578141147011 (Hartree) NormRD= 0.0008019454389 SCF= 7 Eeigen=-227.5307074368937 (Hartree) NormRD= 0.0000472177751 SCF= 8 Eeigen=-227.4875141075639 (Hartree) NormRD= 0.0000015653254 SCF= 9 Eeigen=-227.4818897195102 (Hartree) NormRD= 0.0000000608501 SCF= 10 Eeigen=-227.4798422889809 (Hartree) NormRD= 0.0000000024566 SCF= 11 Eeigen=-227.4798605121476 (Hartree) NormRD= 0.0000000001490 SCF= 12 Eeigen=-227.4796619084764 (Hartree) NormRD= 0.0000000000140 SCF= 13 Eeigen=-227.4796661999480 (Hartree) NormRD= 0.0000000000095 SCF= 14 Eeigen=-227.4796662459125 (Hartree) NormRD= 0.0000000000087 SCF= 15 Eeigen=-227.4796662653440 (Hartree) NormRD= 0.0000000000087 SCF= 16 Eeigen=-227.4796662847363 (Hartree) NormRD= 0.0000000000087 SCF= 17 Eeigen=-227.4796663040838 (Hartree) NormRD= 0.0000000000087 SCF= 18 Eeigen=-227.4796663233892 (Hartree) NormRD= 0.0000000000086 SCF= 19 Eeigen=-227.4796663426494 (Hartree) NormRD= 0.0000000000086 SCF= 20 Eeigen=-227.4796663618716 (Hartree) NormRD= 0.0000000000086 SCF= 21 Eeigen=-227.4796663810490 (Hartree) NormRD= 0.0000000000086 SCF= 22 Eeigen=-227.4796664001829 (Hartree) NormRD= 0.0000000000085 SCF= 23 Eeigen=-227.4796664192780 (Hartree) NormRD= 0.0000000000085 SCF= 24 Eeigen=-227.4796664383282 (Hartree) NormRD= 0.0000000000085 SCF= 25 Eeigen=-227.4796664573346 (Hartree) NormRD= 0.0000000000085 SCF= 26 Eeigen=-227.4796664763029 (Hartree) NormRD= 0.0000000000084 SCF= 27 Eeigen=-227.4796664952270 (Hartree) NormRD= 0.0000000000084 SCF= 28 Eeigen=-227.4796665141107 (Hartree) NormRD= 0.0000000000084 SCF= 29 Eeigen=-227.4796665329510 (Hartree) NormRD= 0.0000000000084 SCF= 30 Eeigen=-227.4796665517503 (Hartree) NormRD= 0.0000000000083 SCF= 31 Eeigen=-227.4796665705075 (Hartree) NormRD= 0.0000000000083 SCF= 32 Eeigen=-227.4796665892242 (Hartree) NormRD= 0.0000000000083 SCF= 33 Eeigen=-227.4796666079007 (Hartree) NormRD= 0.0000000000083 SCF= 34 Eeigen=-227.4796666265322 (Hartree) NormRD= 0.0000000000082 SCF= 35 Eeigen=-227.4796666451260 (Hartree) NormRD= 0.0000000000082 SCF= 36 Eeigen=-227.4796666636778 (Hartree) NormRD= 0.0000000000082 SCF= 37 Eeigen=-227.4796666821873 (Hartree) NormRD= 0.0000000000082 SCF= 38 Eeigen=-227.4796667006560 (Hartree) NormRD= 0.0000000000082 SCF= 39 Eeigen=-227.4796667190819 (Hartree) NormRD= 0.0000000000081 SCF= 40 Eeigen=-227.4796667374692 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -88.0321543349228 n= 2 l= 0 -7.6759633447998 n= 2 l= 1 -5.6797621832891 n= 3 l= 0 -0.5825285616275 n= 3 l= 1 -0.2049502887585 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -227.4796667374692 Ekin = 398.9439613272691 EHart = 178.3364724875094 Exc = -24.3073134345214 Eec = -950.9675891404721 Etot = Ekin + EHart + Exc + Eec Etot = -397.9944687602150 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.58122136898538 l mu 0 1 0.37665015691849 l mu 0 2 1.57994530063539 l mu 0 3 3.23821537980175 l mu 0 4 5.23086765222193 l mu 1 0 -0.20323113625123 l mu 1 1 0.58168061552586 l mu 1 2 1.80909843444871 l mu 1 3 3.49803019148751 l mu 1 4 5.60738323799083 l mu 2 0 0.28789951685675 l mu 2 1 0.95963310825926 l mu 2 2 2.13746644634684 l mu 2 3 3.80991232415902 l mu 2 4 5.97909817735782 l mu 3 0 0.78847638419439 l mu 3 1 1.86090994078508 l mu 3 2 3.38921145013627 l mu 3 3 5.40403874440103 l mu 3 4 7.89484265546745 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5