*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co6.5 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 27 max.ocupied.N 4 total.electron 27.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.140 grid.num 8000 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.80000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 60 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.25000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.50000 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=-814.0061567155609 (Hartree) NormRD= 0.0359150858975 SCF= 2 Eeigen=-812.9243614200731 (Hartree) NormRD= 0.0220038350847 SCF= 3 Eeigen=-812.9038445088556 (Hartree) NormRD= 0.0217057145007 SCF= 4 Eeigen=-811.4048139798617 (Hartree) NormRD= 0.0063068947599 SCF= 5 Eeigen=-810.3831695847188 (Hartree) NormRD= 0.0029006139742 SCF= 6 Eeigen=-809.8648951304743 (Hartree) NormRD= 0.0008123389619 SCF= 7 Eeigen=-809.9847918260243 (Hartree) NormRD= 0.0000865939568 SCF= 8 Eeigen=-809.6700752670977 (Hartree) NormRD= 0.0001854025095 SCF= 9 Eeigen=-809.7969496459331 (Hartree) NormRD= 0.0000140928771 SCF= 10 Eeigen=-809.8242807439951 (Hartree) NormRD= 0.0000023942954 SCF= 11 Eeigen=-809.8281460914484 (Hartree) NormRD= 0.0000009056063 SCF= 12 Eeigen=-809.8255522921812 (Hartree) NormRD= 0.0000002135784 SCF= 13 Eeigen=-809.8243336994002 (Hartree) NormRD= 0.0000000233019 SCF= 14 Eeigen=-809.8242698783461 (Hartree) NormRD= 0.0000000015376 SCF= 15 Eeigen=-809.8240365598693 (Hartree) NormRD= 0.0000000001697 SCF= 16 Eeigen=-809.8242994248851 (Hartree) NormRD= 0.0000000001521 SCF= 17 Eeigen=-809.8242371266808 (Hartree) NormRD= 0.0000000000249 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -275.7476426215006 n= 2 l= 0 -32.4191784822553 n= 2 l= 1 -28.1924357651010 n= 3 l= 0 -3.6661490290053 n= 3 l= 1 -2.4125218850621 n= 3 l= 2 -0.3292658947154 n= 4 l= 0 -0.2027057624713 n= 4 l= 1 -0.0209839347007 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -809.8242371266808 Ekin = 1375.5696053680776 EHart = 589.4645418675777 Exc = -56.4867864170169 Eec = -3289.5424631379651 Etot = Ekin + EHart + Exc + Eec Etot = -1380.9951023193266 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.20216052677913 l mu 0 1 0.29830638956260 l mu 0 2 1.03803548119106 l mu 0 3 1.97858976621629 l mu 0 4 3.07126747450630 l mu 1 0 -2.40594488238633 l mu 1 1 -0.00523564841841 l mu 1 2 0.49228587084935 l mu 1 3 1.31670549086698 l mu 1 4 2.44030725646056 l mu 2 0 -0.32180125969718 l mu 2 1 0.24446077706752 l mu 2 2 0.85262324301124 l mu 2 3 1.79197292148528 l mu 2 4 3.04617487332501 l mu 3 0 0.43823858131332 l mu 3 1 1.08087747279016 l mu 3 2 1.98341373523968 l mu 3 3 3.13809298284885 l mu 3 4 4.50189559156617 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5