*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name P7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 15 max.ocupied.N 3 total.electron 15.0000 valence.electron 5.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.197 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 1.70000 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 0.15000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.72000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-198.2326867699061 (Hartree) NormRD= 0.1233585933617 SCF= 2 Eeigen=-198.1104124856720 (Hartree) NormRD= 0.0983910343439 SCF= 3 Eeigen=-198.0819123770983 (Hartree) NormRD= 0.0972060274623 SCF= 4 Eeigen=-195.7386308621932 (Hartree) NormRD= 0.0260989285792 SCF= 5 Eeigen=-194.5955980650135 (Hartree) NormRD= 0.0045618584683 SCF= 6 Eeigen=-194.3899646037587 (Hartree) NormRD= 0.0004561845538 SCF= 7 Eeigen=-194.3298022145922 (Hartree) NormRD= 0.0000249833715 SCF= 8 Eeigen=-194.3093839054361 (Hartree) NormRD= 0.0000008345700 SCF= 9 Eeigen=-194.3071805065264 (Hartree) NormRD= 0.0000000338100 SCF= 10 Eeigen=-194.3068158300081 (Hartree) NormRD= 0.0000000017621 SCF= 11 Eeigen=-194.3060098406117 (Hartree) NormRD= 0.0000000002769 SCF= 12 Eeigen=-194.3061596659144 (Hartree) NormRD= 0.0000000000310 SCF= 13 Eeigen=-194.3061368101653 (Hartree) NormRD= 0.0000000000122 SCF= 14 Eeigen=-194.3061363656914 (Hartree) NormRD= 0.0000000000119 SCF= 15 Eeigen=-194.3061363017364 (Hartree) NormRD= 0.0000000000119 SCF= 16 Eeigen=-194.3061362378801 (Hartree) NormRD= 0.0000000000118 SCF= 17 Eeigen=-194.3061361741475 (Hartree) NormRD= 0.0000000000118 SCF= 18 Eeigen=-194.3061361105113 (Hartree) NormRD= 0.0000000000118 SCF= 19 Eeigen=-194.3061360469809 (Hartree) NormRD= 0.0000000000117 SCF= 20 Eeigen=-194.3061359835604 (Hartree) NormRD= 0.0000000000117 SCF= 21 Eeigen=-194.3061359202406 (Hartree) NormRD= 0.0000000000116 SCF= 22 Eeigen=-194.3061358570292 (Hartree) NormRD= 0.0000000000116 SCF= 23 Eeigen=-194.3061357939227 (Hartree) NormRD= 0.0000000000116 SCF= 24 Eeigen=-194.3061357309203 (Hartree) NormRD= 0.0000000000115 SCF= 25 Eeigen=-194.3061356680220 (Hartree) NormRD= 0.0000000000115 SCF= 26 Eeigen=-194.3061356052314 (Hartree) NormRD= 0.0000000000114 SCF= 27 Eeigen=-194.3061355425440 (Hartree) NormRD= 0.0000000000114 SCF= 28 Eeigen=-194.3061354799711 (Hartree) NormRD= 0.0000000000114 SCF= 29 Eeigen=-194.3061354174796 (Hartree) NormRD= 0.0000000000113 SCF= 30 Eeigen=-194.3061353551049 (Hartree) NormRD= 0.0000000000113 SCF= 31 Eeigen=-194.3061352928349 (Hartree) NormRD= 0.0000000000113 SCF= 32 Eeigen=-194.3061352306656 (Hartree) NormRD= 0.0000000000112 SCF= 33 Eeigen=-194.3061351686031 (Hartree) NormRD= 0.0000000000112 SCF= 34 Eeigen=-194.3061351066409 (Hartree) NormRD= 0.0000000000111 SCF= 35 Eeigen=-194.3061350447836 (Hartree) NormRD= 0.0000000000111 SCF= 36 Eeigen=-194.3061349830292 (Hartree) NormRD= 0.0000000000111 SCF= 37 Eeigen=-194.3061349213778 (Hartree) NormRD= 0.0000000000110 SCF= 38 Eeigen=-194.3061348598282 (Hartree) NormRD= 0.0000000000110 SCF= 39 Eeigen=-194.3061347983813 (Hartree) NormRD= 0.0000000000110 SCF= 40 Eeigen=-194.3061347370366 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -76.3024980901300 n= 2 l= 0 -6.3541400412488 n= 2 l= 1 -4.5655215401967 n= 3 l= 0 -0.5054852850903 n= 3 l= 1 -0.1962528876394 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -194.3061347370366 Ekin = 341.2480433099372 EHart = 153.7107489620616 Exc = -21.8673838684196 Eec = -814.0755666912721 Etot = Ekin + EHart + Exc + Eec Etot = -340.9841582876929 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.50452482202486 l mu 0 1 0.10506745211471 l mu 0 2 0.65938178632480 l mu 0 3 1.47338448780023 l mu 0 4 2.50442985422593 l mu 1 0 -0.19484716519721 l mu 1 1 0.22389721352322 l mu 1 2 0.80564980042852 l mu 1 3 1.63170467898045 l mu 1 4 2.67671855679720 l mu 2 0 0.14372331816569 l mu 2 1 0.47936039718257 l mu 2 2 1.05493735098625 l mu 2 3 1.86933654223682 l mu 2 4 2.92244699076652 l mu 3 0 0.39198467208784 l mu 3 1 0.92691939698260 l mu 3 2 1.67798264930243 l mu 3 3 2.66023471197254 l mu 3 4 3.87929905444419 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5