*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name O4.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 8 max.ocupied.N 2 total.electron 8.0000 valence.electron 6.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.872 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 0.20000 scf.Mixing.History 7 scf.Mixing.StartPulay 6 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 1.10000 local.origin.ratio 3.30000 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 0.05000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 4.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-40.5026873178581 (Hartree) NormRD= 0.0039529919764 SCF= 2 Eeigen=-40.6300013267104 (Hartree) NormRD= 0.0018933432143 SCF= 3 Eeigen=-40.6292439859953 (Hartree) NormRD= 0.0018827321050 SCF= 4 Eeigen=-40.5506346556729 (Hartree) NormRD= 0.0009692411370 SCF= 5 Eeigen=-40.5005773523015 (Hartree) NormRD= 0.0005421915645 SCF= 6 Eeigen=-40.4681908098831 (Hartree) NormRD= 0.0003214385052 SCF= 7 Eeigen=-40.4468355947204 (Hartree) NormRD= 0.0001973871086 SCF= 8 Eeigen=-40.4324607819142 (Hartree) NormRD= 0.0001235296822 SCF= 9 Eeigen=-40.4225701941155 (Hartree) NormRD= 0.0000780257866 SCF= 10 Eeigen=-40.4156094442618 (Hartree) NormRD= 0.0000494788509 SCF= 11 Eeigen=-40.4106076487462 (Hartree) NormRD= 0.0000314185032 SCF= 12 Eeigen=-40.4069445860088 (Hartree) NormRD= 0.0000199518275 SCF= 13 Eeigen=-40.4042151304939 (Hartree) NormRD= 0.0000126645748 SCF= 14 Eeigen=-40.4021511389963 (Hartree) NormRD= 0.0000080329999 SCF= 15 Eeigen=-40.4005671680942 (Hartree) NormRD= 0.0000050933116 SCF= 16 Eeigen=-40.3993433989572 (Hartree) NormRD= 0.0000032277902 SCF= 17 Eeigen=-40.3983904791544 (Hartree) NormRD= 0.0000020447145 SCF= 18 Eeigen=-40.3976439364977 (Hartree) NormRD= 0.0000012948532 SCF= 19 Eeigen=-40.3970563469445 (Hartree) NormRD= 0.0000008197886 SCF= 20 Eeigen=-40.3965922348017 (Hartree) NormRD= 0.0000005192464 SCF= 21 Eeigen=-40.3962289990405 (Hartree) NormRD= 0.0000003285739 SCF= 22 Eeigen=-40.3959400059307 (Hartree) NormRD= 0.0000002079077 SCF= 23 Eeigen=-40.3957098998032 (Hartree) NormRD= 0.0000001315512 SCF= 24 Eeigen=-40.3955265775041 (Hartree) NormRD= 0.0000000830918 SCF= 25 Eeigen=-40.3953763909388 (Hartree) NormRD= 0.0000000526097 SCF= 26 Eeigen=-40.3952571470378 (Hartree) NormRD= 0.0000000333002 SCF= 27 Eeigen=-40.3951625442520 (Hartree) NormRD= 0.0000000210767 SCF= 28 Eeigen=-40.3950873828818 (Hartree) NormRD= 0.0000000133396 SCF= 29 Eeigen=-40.3950276037443 (Hartree) NormRD= 0.0000000084426 SCF= 30 Eeigen=-40.3949800209687 (Hartree) NormRD= 0.0000000053434 SCF= 31 Eeigen=-40.3949421238405 (Hartree) NormRD= 0.0000000033819 SCF= 32 Eeigen=-40.3949119275681 (Hartree) NormRD= 0.0000000021406 SCF= 33 Eeigen=-40.3948878594518 (Hartree) NormRD= 0.0000000013549 SCF= 34 Eeigen=-40.3948686711452 (Hartree) NormRD= 0.0000000008577 SCF= 35 Eeigen=-40.3948533704713 (Hartree) NormRD= 0.0000000005429 SCF= 36 Eeigen=-40.3948429051043 (Hartree) NormRD= 0.0000000003693 SCF= 37 Eeigen=-40.3948382095696 (Hartree) NormRD= 0.0000000003024 SCF= 38 Eeigen=-40.3948366389036 (Hartree) NormRD= 0.0000000002815 SCF= 39 Eeigen=-40.3948361805074 (Hartree) NormRD= 0.0000000002755 SCF= 40 Eeigen=-40.3948360528294 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -18.7423984837482 n= 2 l= 0 -0.8443331622841 n= 2 l= 1 -0.3053431901912 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -40.3948360528294 Ekin = 74.3555395420709 EHart = 36.6433379894195 Exc = -7.8119834840712 Eec = -177.7410686309881 Etot = Ekin + EHart + Exc + Eec Etot = -74.5541745835689 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.84148364175319 l mu 0 1 0.37645966081902 l mu 0 2 1.69837092122339 l mu 0 3 3.64645296046031 l mu 0 4 6.16302505653890 l mu 1 0 -0.30341115871477 l mu 1 1 0.55354265059262 l mu 1 2 1.84880122431143 l mu 1 3 3.75875881106899 l mu 1 4 6.27451131733930 l mu 2 0 0.63047708593897 l mu 2 1 1.71567846477334 l mu 2 2 3.32798258989113 l mu 2 3 5.49087691792615 l mu 2 4 8.20921203007981 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5