*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name As6.0 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 33 max.ocupied.N 4 total.electron 33.0000 valence.electron 5.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 grid.num 7000 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 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.type Polynomial local.part.vps 2 local.cutoff 2.10000 local.origin.ratio 2.50000 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.25000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 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=-1403.0927970321409 (Hartree) NormRD= 23.1786619234229 SCF= 2 Eeigen=-1363.7762128278562 (Hartree) NormRD= 36.7812002575061 SCF= 3 Eeigen=-1363.6465332448897 (Hartree) NormRD= 36.6773026122148 SCF= 4 Eeigen=-1341.6051670510360 (Hartree) NormRD= 5.6697254481970 SCF= 5 Eeigen=-1328.0378131383738 (Hartree) NormRD= 1.8003499665186 SCF= 6 Eeigen=-1304.7032019440496 (Hartree) NormRD= 4.5879187196968 SCF= 7 Eeigen=-1303.2254827914485 (Hartree) NormRD= 3.2418834837942 SCF= 8 Eeigen=-1299.2928449576775 (Hartree) NormRD= 0.6852964348665 SCF= 9 Eeigen=-1298.1177113839753 (Hartree) NormRD= 0.1360686083986 SCF= 10 Eeigen=-1297.4720976200517 (Hartree) NormRD= 0.0272752852783 SCF= 11 Eeigen=-1297.2102115525013 (Hartree) NormRD= 0.0055836346100 SCF= 12 Eeigen=-1297.0886206906198 (Hartree) NormRD= 0.0011632480753 SCF= 13 Eeigen=-1297.0350231907819 (Hartree) NormRD= 0.0002472590207 SCF= 14 Eeigen=-1297.0104708086658 (Hartree) NormRD= 0.0000534960985 SCF= 15 Eeigen=-1296.9995987883872 (Hartree) NormRD= 0.0000117876476 SCF= 16 Eeigen=-1296.9945999162630 (Hartree) NormRD= 0.0000026408709 SCF= 17 Eeigen=-1296.9923122087985 (Hartree) NormRD= 0.0000006007274 SCF= 18 Eeigen=-1296.9912606667349 (Hartree) NormRD= 0.0000001385129 SCF= 19 Eeigen=-1296.9907738296636 (Hartree) NormRD= 0.0000000323168 SCF= 20 Eeigen=-1296.9905472067205 (Hartree) NormRD= 0.0000000076168 SCF= 21 Eeigen=-1296.9904524727026 (Hartree) NormRD= 0.0000000018115 SCF= 22 Eeigen=-1296.9904039740757 (Hartree) NormRD= 0.0000000004338 SCF= 23 Eeigen=-1296.9903814349614 (Hartree) NormRD= 0.0000000001044 SCF= 24 Eeigen=-1296.9903717808586 (Hartree) NormRD= 0.0000000000634 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -423.4333595979049 n= 2 l= 0 -53.0909537994664 n= 2 l= 1 -47.5361734871371 n= 3 l= 0 -6.6882985934782 n= 3 l= 1 -4.8307061237594 n= 3 l= 2 -1.4886341197396 n= 4 l= 0 -0.4915022711414 n= 4 l= 1 -0.1648414647006 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1296.9903717808586 Ekin = 2224.4662839611706 EHart = 963.3802613973971 Exc = -79.7505861504922 Eec = -5342.5773045489723 Etot = Ekin + EHart + Exc + Eec Etot = -2234.4813453408965 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.49063065396501 l mu 0 1 0.21892765581548 l mu 0 2 1.03738623210116 l mu 0 3 2.15586169061842 l mu 0 4 3.48293309652064 l mu 1 0 -0.16336884571863 l mu 1 1 0.39780148115210 l mu 1 2 1.27108313231853 l mu 1 3 2.47174241994382 l mu 1 4 3.95325508465409 l mu 2 0 0.20933093200379 l mu 2 1 0.77506487649000 l mu 2 2 1.73687263463147 l mu 2 3 3.06835451757446 l mu 2 4 4.72898455925340 l mu 3 0 0.51994756804288 l mu 3 1 1.24913139092972 l mu 3 2 2.30698958164209 l mu 3 3 3.72539453626602 l mu 3 4 5.49727525159975 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5