*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Zn8.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 30 max.ocupied.N 4 total.electron 30.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.303 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 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.80000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.80000 pcc.ratio.origin 4.00000 <<< 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=-1045.3739482022709 (Hartree) NormRD= 1.0983701250816 SCF= 2 Eeigen=-1029.2053125654402 (Hartree) NormRD= 0.0311167161444 SCF= 3 Eeigen=-1029.1961443436239 (Hartree) NormRD= 0.0311052982306 SCF= 4 Eeigen=-1022.4953301390792 (Hartree) NormRD= 0.1356378725390 SCF= 5 Eeigen=-1024.6744598726116 (Hartree) NormRD= 0.0281347113535 SCF= 6 Eeigen=-1025.9169980219035 (Hartree) NormRD= 0.0032804141185 SCF= 7 Eeigen=-1026.3939110323906 (Hartree) NormRD= 0.0002745306272 SCF= 8 Eeigen=-1026.5360745420778 (Hartree) NormRD= 0.0000368774066 SCF= 9 Eeigen=-1026.5749600800666 (Hartree) NormRD= 0.0000137145122 SCF= 10 Eeigen=-1026.5880562544457 (Hartree) NormRD= 0.0000042956763 SCF= 11 Eeigen=-1026.5926110659366 (Hartree) NormRD= 0.0000006467075 SCF= 12 Eeigen=-1026.5987389012048 (Hartree) NormRD= 0.0000000606595 SCF= 13 Eeigen=-1026.5942266423319 (Hartree) NormRD= 0.0000000917855 SCF= 14 Eeigen=-1026.5979211827087 (Hartree) NormRD= 0.0000000017271 SCF= 15 Eeigen=-1026.5974808083176 (Hartree) NormRD= 0.0000000004475 SCF= 16 Eeigen=-1026.5975787291791 (Hartree) NormRD= 0.0000000001807 SCF= 17 Eeigen=-1026.5974977525900 (Hartree) NormRD= 0.0000000000951 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -345.1471712846383 n= 2 l= 0 -41.6178375728462 n= 2 l= 1 -36.7406208131701 n= 3 l= 0 -4.6313640758113 n= 3 l= 1 -3.0945654078409 n= 3 l= 2 -0.4474173539808 n= 4 l= 0 -0.2566047622622 n= 4 l= 1 -0.0628562578623 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1026.5974977525900 Ekin = 1770.3306583117737 EHart = 773.2786731636754 Exc = -68.1447111863733 Eec = -4253.2444074080968 Etot = Ekin + EHart + Exc + Eec Etot = -1777.7797871190210 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.25601299575470 l mu 0 1 0.11076814566472 l mu 0 2 0.56095209725399 l mu 0 3 1.20095293476256 l mu 0 4 1.99420536100551 l mu 1 0 -0.06195922954403 l mu 1 1 0.22891144731109 l mu 1 2 0.70562059597608 l mu 1 3 1.36776494819710 l mu 1 4 2.19350905116740 l mu 2 0 -0.43760269858310 l mu 2 1 0.14098060464905 l mu 2 2 0.50102184002738 l mu 2 3 1.06437633109261 l mu 2 4 1.82939934591574 l mu 3 0 0.28812307351315 l mu 3 1 0.71014506440437 l mu 3 2 1.30124955784978 l mu 3 3 2.07182488821053 l mu 3 4 3.02540028001040 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5