*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Y7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 39 max.ocupied.N 5 total.electron 39.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.251 grid.num 11000 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.50000 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 0.01000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-2660.0015137386144 (Hartree) NormRD=10007.0613274519455 SCF= 2 Eeigen=-2356.2219876495797 (Hartree) NormRD=9461.1335717725287 SCF= 3 Eeigen=-2353.4003842614802 (Hartree) NormRD=9099.9202464452046 SCF= 4 Eeigen=-2350.7515212224248 (Hartree) NormRD=2184.0951020200646 SCF= 5 Eeigen=-2057.7373316997678 (Hartree) NormRD=266.5628572404217 SCF= 6 Eeigen=-2029.2074715236142 (Hartree) NormRD= 18.6599943087015 SCF= 7 Eeigen=-2010.5005788196854 (Hartree) NormRD= 0.8338861575147 SCF= 8 Eeigen=-2018.3903006330252 (Hartree) NormRD= 0.0633813321600 SCF= 9 Eeigen=-2013.3575405818046 (Hartree) NormRD= 0.0079110335556 SCF= 10 Eeigen=-2016.2123793371525 (Hartree) NormRD= 0.0025704859633 SCF= 11 Eeigen=-2014.5310958922416 (Hartree) NormRD= 0.0007878316887 SCF= 12 Eeigen=-2015.5081805744305 (Hartree) NormRD= 0.0002689494186 SCF= 13 Eeigen=-2014.9375745672078 (Hartree) NormRD= 0.0000903354349 SCF= 14 Eeigen=-2015.2701645695458 (Hartree) NormRD= 0.0000306255842 SCF= 15 Eeigen=-2015.0764568074674 (Hartree) NormRD= 0.0000103194769 SCF= 16 Eeigen=-2015.1889462133136 (Hartree) NormRD= 0.0000034595784 SCF= 17 Eeigen=-2015.1237360348186 (Hartree) NormRD= 0.0000011467023 SCF= 18 Eeigen=-2015.1613251673732 (Hartree) NormRD= 0.0000003878147 SCF= 19 Eeigen=-2015.1393676968096 (Hartree) NormRD= 0.0000001655621 SCF= 20 Eeigen=-2015.1533284961138 (Hartree) NormRD= 0.0000000558387 SCF= 21 Eeigen=-2015.1450663255810 (Hartree) NormRD= 0.0000000188304 SCF= 22 Eeigen=-2015.1499198736590 (Hartree) NormRD= 0.0000000147945 SCF= 23 Eeigen=-2015.1467786246337 (Hartree) NormRD= 0.0000000026285 SCF= 24 Eeigen=-2015.1483575603352 (Hartree) NormRD= 0.0000000007504 SCF= 25 Eeigen=-2015.1474436115529 (Hartree) NormRD= 0.0000000002468 SCF= 26 Eeigen=-2015.1478466670062 (Hartree) NormRD= 0.0000000004533 SCF= 27 Eeigen=-2015.1477337511549 (Hartree) NormRD= 0.0000000002503 SCF= 28 Eeigen=-2015.1476976887993 (Hartree) NormRD= 0.0000000001978 SCF= 29 Eeigen=-2015.1476898713465 (Hartree) NormRD= 0.0000000001872 SCF= 30 Eeigen=-2015.1476883768091 (Hartree) NormRD= 0.0000000001852 SCF= 31 Eeigen=-2015.1476879303298 (Hartree) NormRD= 0.0000000001846 SCF= 32 Eeigen=-2015.1476874847760 (Hartree) NormRD= 0.0000000001840 SCF= 33 Eeigen=-2015.1476870400979 (Hartree) NormRD= 0.0000000001834 SCF= 34 Eeigen=-2015.1476865962977 (Hartree) NormRD= 0.0000000001828 SCF= 35 Eeigen=-2015.1476861533968 (Hartree) NormRD= 0.0000000001822 SCF= 36 Eeigen=-2015.1476857113755 (Hartree) NormRD= 0.0000000001816 SCF= 37 Eeigen=-2015.1476852702210 (Hartree) NormRD= 0.0000000001810 SCF= 38 Eeigen=-2015.1476848299696 (Hartree) NormRD= 0.0000000001805 SCF= 39 Eeigen=-2015.1476843905830 (Hartree) NormRD= 0.0000000001799 SCF= 40 Eeigen=-2015.1476839520840 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -618.6228113111295 n= 2 l= 0 -84.7892456209078 n= 2 l= 1 -75.5792830198420 n= 3 l= 0 -13.4736800877952 n= 3 l= 1 -10.5064897851652 n= 3 l= 2 -5.5132720013238 n= 4 l= 0 -1.7237689856867 n= 4 l= 1 -0.9951192617429 n= 4 l= 2 -0.0647431476483 n= 5 l= 0 -0.1229281898293 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2015.1476839520840 Ekin = 3474.2257188710287 EHart = 1402.2131474557843 Exc = -105.6842427389081 Eec = -8153.7293677673133 Etot = Ekin + EHart + Exc + Eec Etot = -3382.9747441794084 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.72161187675939 l mu 0 1 -0.12363279486851 l mu 0 2 0.28757822916347 l mu 0 3 0.92676721982033 l mu 0 4 1.79726637458534 l mu 1 0 -0.99189145038663 l mu 1 1 0.00376799730208 l mu 1 2 0.43200900606226 l mu 1 3 1.10514740081593 l mu 1 4 2.00301750157204 l mu 2 0 -0.06332281149512 l mu 2 1 0.23744057410916 l mu 2 2 0.74123358816023 l mu 2 3 1.46050243099983 l mu 2 4 2.38272558062978 l mu 3 0 0.27775585495487 l mu 3 1 0.68336284546098 l mu 3 2 1.23526066580356 l mu 3 3 1.96602447848307 l mu 3 4 2.89079021942226 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5