*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name As7.5 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 2.251 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 7.50000 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=-1403.1119254344208 (Hartree) NormRD= 23.1365201584850 SCF= 2 Eeigen=-1363.8115514054236 (Hartree) NormRD= 36.7789977386565 SCF= 3 Eeigen=-1363.6820582643368 (Hartree) NormRD= 36.6749676730241 SCF= 4 Eeigen=-1341.7206414688276 (Hartree) NormRD= 5.6752592533739 SCF= 5 Eeigen=-1328.3322877620092 (Hartree) NormRD= 1.8059785131515 SCF= 6 Eeigen=-1305.4150405445291 (Hartree) NormRD= 4.5699279296409 SCF= 7 Eeigen=-1303.9801493695163 (Hartree) NormRD= 3.2230938963305 SCF= 8 Eeigen=-1300.1975969501118 (Hartree) NormRD= 0.6806660789796 SCF= 9 Eeigen=-1299.1002556038900 (Hartree) NormRD= 0.1352837481942 SCF= 10 Eeigen=-1298.4847622357420 (Hartree) NormRD= 0.0271607686553 SCF= 11 Eeigen=-1298.2387875551369 (Hartree) NormRD= 0.0055651728035 SCF= 12 Eeigen=-1298.1244397730566 (Hartree) NormRD= 0.0011603799508 SCF= 13 Eeigen=-1298.0744421170043 (Hartree) NormRD= 0.0002466782914 SCF= 14 Eeigen=-1298.0518798226406 (Hartree) NormRD= 0.0000534191014 SCF= 15 Eeigen=-1298.0417308226943 (Hartree) NormRD= 0.0000117762093 SCF= 16 Eeigen=-1298.0371507481771 (Hartree) NormRD= 0.0000026395829 SCF= 17 Eeigen=-1298.0350684302505 (Hartree) NormRD= 0.0000006006478 SCF= 18 Eeigen=-1298.0341169648034 (Hartree) NormRD= 0.0000001385264 SCF= 19 Eeigen=-1298.0336797223351 (Hartree) NormRD= 0.0000000323241 SCF= 20 Eeigen=-1298.0334777919791 (Hartree) NormRD= 0.0000000076202 SCF= 21 Eeigen=-1298.0334289548225 (Hartree) NormRD= 0.0000000018152 SCF= 22 Eeigen=-1298.0333883389301 (Hartree) NormRD= 0.0000000004350 SCF= 23 Eeigen=-1298.0333264208739 (Hartree) NormRD= 0.0000000001041 SCF= 24 Eeigen=-1298.0333212596695 (Hartree) NormRD= 0.0000000000630 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -423.4733577179303 n= 2 l= 0 -53.1242664292863 n= 2 l= 1 -47.5693976874026 n= 3 l= 0 -6.7201525431199 n= 3 l= 1 -4.8628754585408 n= 3 l= 2 -1.5198885758315 n= 4 l= 0 -0.5152917790190 n= 4 l= 1 -0.1915532289945 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1298.0333212596695 Ekin = 2224.2974583601986 EHart = 962.3980554679511 Exc = -79.7160108285925 Eec = -5341.5322555343218 Etot = Ekin + EHart + Exc + Eec Etot = -2234.5527525347647 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.51437188828468 l mu 0 1 0.07484471880420 l mu 0 2 0.55289856121221 l mu 0 3 1.25770745683484 l mu 0 4 2.14308904556993 l mu 1 0 -0.19025428343482 l mu 1 1 0.19182521172190 l mu 1 2 0.71050503157837 l mu 1 3 1.45238977044245 l mu 1 4 2.39396983483241 l mu 2 0 0.12792906214491 l mu 2 1 0.46024087084405 l mu 2 2 1.03077703757453 l mu 2 3 1.83410735075191 l mu 2 4 2.85876140281219 l mu 3 0 0.33401909709471 l mu 3 1 0.79132099919782 l mu 3 2 1.43911866444490 l mu 3 3 2.29729785371414 l mu 3 4 3.37511002083171 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5