*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Se_TM Log.print OFF <<< Calculation type >>> calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 34 max.ocupied.N 4 total.electron 34.0000 valence.electron 6.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 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 0.60000 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 1.84000 local.origin.ratio 2.00000 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.20000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 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=-1794.7338158224984 (Hartree) NormRD=4470.4396103718454 SCF= 2 Eeigen=-1695.2052625395222 (Hartree) NormRD=4942.7629270446314 SCF= 3 Eeigen=-1695.2796727461964 (Hartree) NormRD=4932.4590345300658 SCF= 4 Eeigen=-1674.9670637213760 (Hartree) NormRD=1160.7220669717051 SCF= 5 Eeigen=-1408.6216058779059 (Hartree) NormRD=183.5913838569984 SCF= 6 Eeigen=-1504.0877070485308 (Hartree) NormRD= 62.9348856789941 SCF= 7 Eeigen=-1377.9396704862577 (Hartree) NormRD= 6.7985518854548 SCF= 8 Eeigen=-1406.2333617905745 (Hartree) NormRD= 0.7997947567527 SCF= 9 Eeigen=-1395.3298918664343 (Hartree) NormRD= 0.1318302424127 SCF= 10 Eeigen=-1399.0694228079415 (Hartree) NormRD= 0.0175055610015 SCF= 11 Eeigen=-1397.5047793909039 (Hartree) NormRD= 0.0028222726666 SCF= 12 Eeigen=-1398.0253838762367 (Hartree) NormRD= 0.0004128729753 SCF= 13 Eeigen=-1397.7961820601547 (Hartree) NormRD= 0.0000639930407 SCF= 14 Eeigen=-1397.8690363737931 (Hartree) NormRD= 0.0000098510214 SCF= 15 Eeigen=-1397.8355500379801 (Hartree) NormRD= 0.0000014930090 SCF= 16 Eeigen=-1397.8459558554996 (Hartree) NormRD= 0.0000002354679 SCF= 17 Eeigen=-1397.8410243548378 (Hartree) NormRD= 0.0000000352082 SCF= 18 Eeigen=-1397.8425203654001 (Hartree) NormRD= 0.0000000055998 SCF= 19 Eeigen=-1397.8418079622011 (Hartree) NormRD= 0.0000000008318 SCF= 20 Eeigen=-1397.8420103642634 (Hartree) NormRD= 0.0000000001325 SCF= 21 Eeigen=-1397.8419259995885 (Hartree) NormRD= 0.0000000000283 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -451.4694857101869 n= 2 l= 0 -57.3583174793233 n= 2 l= 1 -51.5727077280135 n= 3 l= 0 -7.5458927742651 n= 3 l= 1 -5.5781224909213 n= 3 l= 2 -1.9956966726094 n= 4 l= 0 -0.6199456663924 n= 4 l= 1 -0.2481736748879 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1397.8419259995885 Ekin = 2389.0151968934033 EHart = 1029.8313415578887 Exc = -83.6942224134898 Eec = -5735.6463993436537 Etot = Ekin + EHart + Exc + Eec Etot = -2400.4940833058517 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** num.projector 2