*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mn8.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 25 max.ocupied.N 4 total.electron 25.0000 valence.electron 13.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.303 grid.num 6000 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.60000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 1.50000 log.deri.num 50 log.deri.R 2.90000 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.30000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-683.9674703333686 (Hartree) NormRD= 0.0292263020825 SCF= 2 Eeigen=-683.1043199903639 (Hartree) NormRD= 0.0186137117366 SCF= 3 Eeigen=-683.0824695539312 (Hartree) NormRD= 0.0182868594942 SCF= 4 Eeigen=-681.8407511861320 (Hartree) NormRD= 0.0065729880055 SCF= 5 Eeigen=-680.6630150541953 (Hartree) NormRD= 0.0021772226063 SCF= 6 Eeigen=-680.0028485225642 (Hartree) NormRD= 0.0011172885481 SCF= 7 Eeigen=-679.8747061434364 (Hartree) NormRD= 0.0000156811950 SCF= 8 Eeigen=-679.8200377264870 (Hartree) NormRD= 0.0000021356877 SCF= 9 Eeigen=-679.8591640492041 (Hartree) NormRD= 0.0000029503993 SCF= 10 Eeigen=-679.8364715916482 (Hartree) NormRD= 0.0000000102639 SCF= 11 Eeigen=-679.8356343020934 (Hartree) NormRD= 0.0000000158964 SCF= 12 Eeigen=-679.8359400741759 (Hartree) NormRD= 0.0000000026844 SCF= 13 Eeigen=-679.8357962379590 (Hartree) NormRD= 0.0000000017880 SCF= 14 Eeigen=-679.8355758480774 (Hartree) NormRD= 0.0000000006173 SCF= 15 Eeigen=-679.8356169777039 (Hartree) NormRD= 0.0000000000798 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -233.8690465215530 n= 2 l= 0 -26.8959482870004 n= 2 l= 1 -23.0920094696669 n= 3 l= 0 -3.0709589785988 n= 3 l= 1 -1.9959780669682 n= 3 l= 2 -0.2533069411100 n= 4 l= 0 -0.1846247390195 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -679.8356169777039 Ekin = 1144.5419796677197 EHart = 485.9342421790396 Exc = -49.4328448658279 Eec = -2730.8177226849516 Etot = Ekin + EHart + Exc + Eec Etot = -1149.7743457040201 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.18390767205128 l mu 0 1 0.16095788892565 l mu 0 2 0.63900946864560 l mu 0 3 1.29418027174444 l mu 0 4 2.07509395184349 l mu 1 0 -1.98837499890215 l mu 1 1 -0.03323453415923 l mu 1 2 0.27892674704379 l mu 1 3 0.79162189659615 l mu 1 4 1.50358597255000 l mu 2 0 -0.24566416903040 l mu 2 1 0.15202108388581 l mu 2 2 0.52617868600328 l mu 2 3 1.10271102961686 l mu 2 4 1.87872389709695 l mu 3 0 0.28802910146656 l mu 3 1 0.70261181086503 l mu 3 2 1.28842411605122 l mu 3 3 2.05104827455879 l mu 3 4 2.98524597016146 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5