*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Co6.5R Log.print OFF <<< Calculation type >>> eq.type sdirac2 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 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.40000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -1.50000 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 0.10000 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=-823.7800440551704 (Hartree) NormRD= 5.3261466178526 SCF= 2 Eeigen=-822.6687663448482 (Hartree) NormRD= 5.0355746408014 SCF= 3 Eeigen=-822.4281202641481 (Hartree) NormRD= 4.8404077305494 SCF= 4 Eeigen=-819.9846338777692 (Hartree) NormRD= 1.9678480232794 SCF= 5 Eeigen=-849.9950036733358 (Hartree) NormRD= 2.4218534887353 SCF= 6 Eeigen=-837.9940892972515 (Hartree) NormRD= 1.1598072876216 SCF= 7 Eeigen=-805.3694444354455 (Hartree) NormRD= 6.5496304581385 SCF= 8 Eeigen=-815.5997575584788 (Hartree) NormRD= 0.1734628936000 SCF= 9 Eeigen=-816.0182884470461 (Hartree) NormRD= 0.1174788524002 SCF= 10 Eeigen=-816.8732391599044 (Hartree) NormRD= 0.0274560219321 SCF= 11 Eeigen=-816.7751750281118 (Hartree) NormRD= 0.0059039285250 SCF= 12 Eeigen=-816.7135508638746 (Hartree) NormRD= 0.0007492402814 SCF= 13 Eeigen=-816.7154876322120 (Hartree) NormRD= 0.0000713772378 SCF= 14 Eeigen=-816.7164130355918 (Hartree) NormRD= 0.0000059926718 SCF= 15 Eeigen=-816.7318039526870 (Hartree) NormRD= 0.0000004087466 SCF= 16 Eeigen=-816.7213412186634 (Hartree) NormRD= 0.0000004534289 SCF= 17 Eeigen=-816.7312948046288 (Hartree) NormRD= 0.0000000217513 SCF= 18 Eeigen=-816.7293279876289 (Hartree) NormRD= 0.0000000034171 SCF= 19 Eeigen=-816.7301549826885 (Hartree) NormRD= 0.0000000009607 SCF= 20 Eeigen=-816.7295499924577 (Hartree) NormRD= 0.0000000009684 SCF= 21 Eeigen=-816.7299284482878 (Hartree) NormRD= 0.0000000000369 SCF= 22 Eeigen=-816.7298895251618 (Hartree) NormRD= 0.0000000000176 SCF= 23 Eeigen=-816.7298897116583 (Hartree) NormRD= 0.0000000000172 SCF= 24 Eeigen=-816.7298897274943 (Hartree) NormRD= 0.0000000000171 SCF= 25 Eeigen=-816.7298897433373 (Hartree) NormRD= 0.0000000000171 SCF= 26 Eeigen=-816.7298897591630 (Hartree) NormRD= 0.0000000000171 SCF= 27 Eeigen=-816.7298897749790 (Hartree) NormRD= 0.0000000000170 SCF= 28 Eeigen=-816.7298897907978 (Hartree) NormRD= 0.0000000000170 SCF= 29 Eeigen=-816.7298898065958 (Hartree) NormRD= 0.0000000000170 SCF= 30 Eeigen=-816.7298898223887 (Hartree) NormRD= 0.0000000000169 SCF= 31 Eeigen=-816.7298898381712 (Hartree) NormRD= 0.0000000000169 SCF= 32 Eeigen=-816.7298898539508 (Hartree) NormRD= 0.0000000000169 SCF= 33 Eeigen=-816.7298898697200 (Hartree) NormRD= 0.0000000000168 SCF= 34 Eeigen=-816.7298898854775 (Hartree) NormRD= 0.0000000000168 SCF= 35 Eeigen=-816.7298899012303 (Hartree) NormRD= 0.0000000000168 SCF= 36 Eeigen=-816.7298899169713 (Hartree) NormRD= 0.0000000000167 SCF= 37 Eeigen=-816.7298899327088 (Hartree) NormRD= 0.0000000000167 SCF= 38 Eeigen=-816.7298899484304 (Hartree) NormRD= 0.0000000000167 SCF= 39 Eeigen=-816.7298899641482 (Hartree) NormRD= 0.0000000000166 SCF= 40 Eeigen=-816.7298899798483 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -278.1649102250508 n= 2 l= 0 -32.9676362141277 n= 2 l= 1 -28.3119270337428 n= 3 l= 0 -3.7556370033527 n= 3 l= 1 -2.4335805047739 n= 3 l= 2 -0.3214683905430 n= 4 l= 0 -0.2087572488006 n= 4 l= 1 -0.0214418810837 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -816.7298899798483 Ekin = 1404.8338985220332 EHart = 592.4300069728570 Exc = -56.9244290062719 Eec = -3331.0610232118765 Etot = Ekin + EHart + Exc + Eec Etot = -1390.7215467232581 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.20797275940439 l mu 0 1 0.29439627144878 l mu 0 2 1.04653586960038 l mu 0 3 2.03708217785905 l mu 0 4 3.17340840576058 l mu 1 0 -2.42909579782494 l mu 1 1 -0.01987766808750 l mu 1 2 0.46165794977851 l mu 1 3 1.26126338636526 l mu 1 4 2.36114756810321 l mu 2 0 -0.31560824532194 l mu 2 1 0.23825803893347 l mu 2 2 0.81191968542784 l mu 2 3 1.68057817463678 l mu 2 4 2.84356647673325 l mu 3 0 0.43790008553088 l mu 3 1 1.07317912240278 l mu 3 2 1.95954818732817 l mu 3 3 3.10779802903100 l mu 3 4 4.50811480001331 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5