*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Fe4.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 26 max.ocupied.N 4 total.electron 26.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.792 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 1.90000 local.origin.ratio 2.00000 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 OFF pcc.ratio 0.25000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 4.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 25.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-747.1496929285054 (Hartree) NormRD= 0.0743257574143 SCF= 2 Eeigen=-746.1751378491891 (Hartree) NormRD= 0.0539816917114 SCF= 3 Eeigen=-746.1159163453427 (Hartree) NormRD= 0.0529755652088 SCF= 4 Eeigen=-742.9679816241961 (Hartree) NormRD= 0.0160601242513 SCF= 5 Eeigen=-740.2905561177961 (Hartree) NormRD= 0.0073717990854 SCF= 6 Eeigen=-738.1015792541482 (Hartree) NormRD= 0.0032028356695 SCF= 7 Eeigen=-737.6349775899440 (Hartree) NormRD= 0.0005435880923 SCF= 8 Eeigen=-736.8927681285276 (Hartree) NormRD= 0.0005486453844 SCF= 9 Eeigen=-737.2031550881218 (Hartree) NormRD= 0.0000042282334 SCF= 10 Eeigen=-737.1713020669846 (Hartree) NormRD= 0.0000003151300 SCF= 11 Eeigen=-737.1680276478309 (Hartree) NormRD= 0.0000001084232 SCF= 12 Eeigen=-737.1636536712945 (Hartree) NormRD= 0.0000000143383 SCF= 13 Eeigen=-737.1614680650139 (Hartree) NormRD= 0.0000000012729 SCF= 14 Eeigen=-737.1618423608226 (Hartree) NormRD= 0.0000000017207 SCF= 15 Eeigen=-737.1613549683315 (Hartree) NormRD= 0.0000000000492 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -254.0898621967610 n= 2 l= 0 -29.3566477511369 n= 2 l= 1 -25.3421950132462 n= 3 l= 0 -3.1449662744692 n= 3 l= 1 -1.9825343716366 n= 3 l= 2 -0.0837253634960 n= 4 l= 0 0.0984340615012 n= 4 l= 1 0.3738919051741 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -737.1613549683315 Ekin = 1258.8033736517643 EHart = 541.3966296205571 Exc = -53.1452028366044 Eec = -3008.4115912554798 Etot = Ekin + EHart + Exc + Eec Etot = -1261.3567908197629 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 0.09985964826865 l mu 0 1 1.54069542208307 l mu 0 2 3.24794013719271 l mu 0 3 5.56520180620890 l mu 0 4 8.57713918994618 l mu 1 0 -1.97679215985607 l mu 1 1 0.44319682769954 l mu 1 2 2.17296310806837 l mu 1 3 4.64713700803073 l mu 1 4 7.83832492377920 l mu 2 0 -0.07715278535027 l mu 2 1 1.00272803963518 l mu 2 2 3.04767564708957 l mu 2 3 5.90621975874951 l mu 2 4 9.36270545056173 l mu 3 0 1.29317764835710 l mu 3 1 3.13049109348193 l mu 3 2 5.43569724004389 l mu 3 3 8.43775065764684 l mu 3 4 12.33540628914892 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5