*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name O3.5 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 1.705 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 3.50000 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=-40.4088567016349 (Hartree) NormRD= 0.0175347876250 SCF= 2 Eeigen=-40.5351399844835 (Hartree) NormRD= 0.0140495040577 SCF= 3 Eeigen=-40.5273551167005 (Hartree) NormRD= 0.0137835826505 SCF= 4 Eeigen=-40.2210203584708 (Hartree) NormRD= 0.0054174530780 SCF= 5 Eeigen=-40.0175674557871 (Hartree) NormRD= 0.0022108105264 SCF= 6 Eeigen=-39.8815909929117 (Hartree) NormRD= 0.0009740794072 SCF= 7 Eeigen=-39.7899946089601 (Hartree) NormRD= 0.0004803998207 SCF= 8 Eeigen=-39.7277217801560 (Hartree) NormRD= 0.0002674854836 SCF= 9 Eeigen=-39.6849373033579 (Hartree) NormRD= 0.0001638728424 SCF= 10 Eeigen=-39.6552014350985 (Hartree) NormRD= 0.0001062242207 SCF= 11 Eeigen=-39.6342788040573 (Hartree) NormRD= 0.0000705891165 SCF= 12 Eeigen=-39.6193703955145 (Hartree) NormRD= 0.0000472020333 SCF= 13 Eeigen=-39.6086069278714 (Hartree) NormRD= 0.0000314743235 SCF= 14 Eeigen=-39.6007404790414 (Hartree) NormRD= 0.0000208558805 SCF= 15 Eeigen=-39.5949204647574 (Hartree) NormRD= 0.0000137218548 SCF= 16 Eeigen=-39.5905660965223 (Hartree) NormRD= 0.0000089677825 SCF= 17 Eeigen=-39.5872727405489 (Hartree) NormRD= 0.0000058262420 SCF= 18 Eeigen=-39.5847624773347 (Hartree) NormRD= 0.0000037671503 SCF= 19 Eeigen=-39.5828325276386 (Hartree) NormRD= 0.0000024261982 SCF= 20 Eeigen=-39.5813386009456 (Hartree) NormRD= 0.0000015576930 SCF= 21 Eeigen=-39.5801755065752 (Hartree) NormRD= 0.0000009976523 SCF= 22 Eeigen=-39.5792656099913 (Hartree) NormRD= 0.0000006377643 SCF= 23 Eeigen=-39.5785506716089 (Hartree) NormRD= 0.0000004071427 SCF= 24 Eeigen=-39.5779873858091 (Hartree) NormRD= 0.0000002596483 SCF= 25 Eeigen=-39.5775423570751 (Hartree) NormRD= 0.0000001654681 SCF= 26 Eeigen=-39.5771901149467 (Hartree) NormRD= 0.0000001053908 SCF= 27 Eeigen=-39.5769107292690 (Hartree) NormRD= 0.0000000671051 SCF= 28 Eeigen=-39.5766888272192 (Hartree) NormRD= 0.0000000427225 SCF= 29 Eeigen=-39.5765125074880 (Hartree) NormRD= 0.0000000271947 SCF= 30 Eeigen=-39.5763721773824 (Hartree) NormRD= 0.0000000173112 SCF= 31 Eeigen=-39.5762604172374 (Hartree) NormRD= 0.0000000110207 SCF= 32 Eeigen=-39.5761713644104 (Hartree) NormRD= 0.0000000070171 SCF= 33 Eeigen=-39.5761003765452 (Hartree) NormRD= 0.0000000044686 SCF= 34 Eeigen=-39.5760437712238 (Hartree) NormRD= 0.0000000028463 SCF= 35 Eeigen=-39.5759986234384 (Hartree) NormRD= 0.0000000018133 SCF= 36 Eeigen=-39.5759626072910 (Hartree) NormRD= 0.0000000011555 SCF= 37 Eeigen=-39.5759338716635 (Hartree) NormRD= 0.0000000007365 SCF= 38 Eeigen=-39.5759109423163 (Hartree) NormRD= 0.0000000004695 SCF= 39 Eeigen=-39.5758974662989 (Hartree) NormRD= 0.0000000003405 SCF= 40 Eeigen=-39.5758920800443 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -18.6099466862407 n= 2 l= 0 -0.7604504360334 n= 2 l= 1 -0.2087744588740 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -39.5758920800443 Ekin = 74.8920177187776 EHart = 37.3889844067061 Exc = -7.9187537471111 Eec = -178.8111925477703 Etot = Ekin + EHart + Exc + Eec Etot = -74.4489441693977 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.75762855119145 l mu 0 1 0.91387567398413 l mu 0 2 3.30461634095973 l mu 0 3 6.68182238109791 l mu 0 4 10.91666412105186 l mu 1 0 -0.20647993852938 l mu 1 1 1.13085864260629 l mu 1 2 3.43791065796497 l mu 1 3 6.80966294852084 l mu 1 4 11.18378484032547 l mu 2 0 1.06671838969705 l mu 2 1 2.90879726283619 l mu 2 2 5.66939478793839 l mu 2 3 9.37952091255320 l mu 2 4 14.04339631033229 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5