*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name As7.0 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 33 max.ocupied.N 4 total.electron 33.0000 valence.electron 5.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.197 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 0.50000 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 2.10000 local.origin.ratio 2.50000 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.25000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-1403.1041046769881 (Hartree) NormRD= 23.1613422614865 SCF= 2 Eeigen=-1363.7985032179361 (Hartree) NormRD= 36.7775261464721 SCF= 3 Eeigen=-1363.6690006688784 (Hartree) NormRD= 36.6735153796634 SCF= 4 Eeigen=-1341.7003186791801 (Hartree) NormRD= 5.6757382106390 SCF= 5 Eeigen=-1328.2805623401227 (Hartree) NormRD= 1.8056085100034 SCF= 6 Eeigen=-1305.2900086167454 (Hartree) NormRD= 4.5756747036842 SCF= 7 Eeigen=-1303.8435696251972 (Hartree) NormRD= 3.2281028702245 SCF= 8 Eeigen=-1300.0241999546372 (Hartree) NormRD= 0.6822225494601 SCF= 9 Eeigen=-1298.9089213461862 (Hartree) NormRD= 0.1355535300297 SCF= 10 Eeigen=-1298.2862602809578 (Hartree) NormRD= 0.0271871193770 SCF= 11 Eeigen=-1298.0366161004706 (Hartree) NormRD= 0.0055692920895 SCF= 12 Eeigen=-1297.9201229640087 (Hartree) NormRD= 0.0011611214478 SCF= 13 Eeigen=-1297.8697365839832 (Hartree) NormRD= 0.0002468295208 SCF= 14 Eeigen=-1297.8466465858908 (Hartree) NormRD= 0.0000534370018 SCF= 15 Eeigen=-1297.8363527119534 (Hartree) NormRD= 0.0000117792784 SCF= 16 Eeigen=-1297.8316674592277 (Hartree) NormRD= 0.0000026399738 SCF= 17 Eeigen=-1297.8295378856881 (Hartree) NormRD= 0.0000006007042 SCF= 18 Eeigen=-1297.8285613074918 (Hartree) NormRD= 0.0000001385345 SCF= 19 Eeigen=-1297.8281116681733 (Hartree) NormRD= 0.0000000323257 SCF= 20 Eeigen=-1297.8279034114162 (Hartree) NormRD= 0.0000000076191 SCF= 21 Eeigen=-1297.8278065044126 (Hartree) NormRD= 0.0000000018112 SCF= 22 Eeigen=-1297.8277611967635 (Hartree) NormRD= 0.0000000004336 SCF= 23 Eeigen=-1297.8277399254996 (Hartree) NormRD= 0.0000000001044 SCF= 24 Eeigen=-1297.8277355782902 (Hartree) NormRD= 0.0000000000635 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -423.4648210572916 n= 2 l= 0 -53.1176574747653 n= 2 l= 1 -47.5628403448249 n= 3 l= 0 -6.7139288576875 n= 3 l= 1 -4.8565481864632 n= 3 l= 2 -1.5138060051224 n= 4 l= 0 -0.5105706941127 n= 4 l= 1 -0.1864627238746 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1297.8277355782902 Ekin = 2224.3282271266480 EHart = 962.5870531534347 Exc = -79.7225040587073 Eec = -5341.7269496085037 Etot = Ekin + EHart + Exc + Eec Etot = -2234.5341733871282 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.50967371100916 l mu 0 1 0.10679646459082 l mu 0 2 0.67258343625160 l mu 0 3 1.48992713347808 l mu 0 4 2.49858536643228 l mu 1 0 -0.18513445781512 l mu 1 1 0.24025968855588 l mu 1 2 0.85031617285171 l mu 1 3 1.71298808532498 l mu 1 4 2.79880485035904 l mu 2 0 0.14756743518532 l mu 2 1 0.53839122549473 l mu 2 2 1.20814082095270 l mu 2 3 2.14744451472996 l mu 2 4 3.33940202223374 l mu 3 0 0.38201281151973 l mu 3 1 0.90921348806191 l mu 3 2 1.66083907447731 l mu 3 3 2.66139240064777 l mu 3 4 3.91833831157304 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5