*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Y5.0 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 1.946 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 5.00000 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=-2659.9726085279735 (Hartree) NormRD=10005.8547836291127 SCF= 2 Eeigen=-2356.1418557815218 (Hartree) NormRD=9461.4564221024611 SCF= 3 Eeigen=-2353.3180093209867 (Hartree) NormRD=9099.2803952187824 SCF= 4 Eeigen=-2350.6185859105603 (Hartree) NormRD=2183.5226632560657 SCF= 5 Eeigen=-2057.1397560911500 (Hartree) NormRD=266.6498353701365 SCF= 6 Eeigen=-2026.7037292061186 (Hartree) NormRD= 18.7336786955962 SCF= 7 Eeigen=-2005.2427121807709 (Hartree) NormRD= 0.8192127656936 SCF= 8 Eeigen=-2012.0674216684070 (Hartree) NormRD= 0.0727037152780 SCF= 9 Eeigen=-2007.0189131543309 (Hartree) NormRD= 0.0080124600299 SCF= 10 Eeigen=-2009.5271672691338 (Hartree) NormRD= 0.0023128183383 SCF= 11 Eeigen=-2008.1212990635731 (Hartree) NormRD= 0.0006202910882 SCF= 12 Eeigen=-2008.8738204666242 (Hartree) NormRD= 0.0001845579072 SCF= 13 Eeigen=-2008.4646545555863 (Hartree) NormRD= 0.0000537079063 SCF= 14 Eeigen=-2008.6861274342582 (Hartree) NormRD= 0.0000158177507 SCF= 15 Eeigen=-2008.5660780626763 (Hartree) NormRD= 0.0000046431558 SCF= 16 Eeigen=-2008.6311897967455 (Hartree) NormRD= 0.0000013657619 SCF= 17 Eeigen=-2008.5958655693842 (Hartree) NormRD= 0.0000004017392 SCF= 18 Eeigen=-2008.6150262224128 (Hartree) NormRD= 0.0000000947056 SCF= 19 Eeigen=-2008.6058386836546 (Hartree) NormRD= 0.0000000195329 SCF= 20 Eeigen=-2008.6099641116339 (Hartree) NormRD= 0.0000000121127 SCF= 21 Eeigen=-2008.6074619371811 (Hartree) NormRD= 0.0000000020241 SCF= 22 Eeigen=-2008.6087460194074 (Hartree) NormRD= 0.0000000005406 SCF= 23 Eeigen=-2008.6080400051817 (Hartree) NormRD= 0.0000000001624 SCF= 24 Eeigen=-2008.6082465960883 (Hartree) NormRD= 0.0000000000047 SCF= 25 Eeigen=-2008.6082521646288 (Hartree) NormRD= 0.0000000000035 SCF= 26 Eeigen=-2008.6082522331913 (Hartree) NormRD= 0.0000000000035 SCF= 27 Eeigen=-2008.6082523016146 (Hartree) NormRD= 0.0000000000035 SCF= 28 Eeigen=-2008.6082523699145 (Hartree) NormRD= 0.0000000000035 SCF= 29 Eeigen=-2008.6082524380804 (Hartree) NormRD= 0.0000000000034 SCF= 30 Eeigen=-2008.6082525061101 (Hartree) NormRD= 0.0000000000034 SCF= 31 Eeigen=-2008.6082525740167 (Hartree) NormRD= 0.0000000000034 SCF= 32 Eeigen=-2008.6082526417879 (Hartree) NormRD= 0.0000000000034 SCF= 33 Eeigen=-2008.6082527094245 (Hartree) NormRD= 0.0000000000034 SCF= 34 Eeigen=-2008.6082527769313 (Hartree) NormRD= 0.0000000000034 SCF= 35 Eeigen=-2008.6082528443094 (Hartree) NormRD= 0.0000000000034 SCF= 36 Eeigen=-2008.6082529115554 (Hartree) NormRD= 0.0000000000033 SCF= 37 Eeigen=-2008.6082529786790 (Hartree) NormRD= 0.0000000000033 SCF= 38 Eeigen=-2008.6082530456690 (Hartree) NormRD= 0.0000000000033 SCF= 39 Eeigen=-2008.6082531125251 (Hartree) NormRD= 0.0000000000033 SCF= 40 Eeigen=-2008.6082531792606 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -618.4378346223696 n= 2 l= 0 -84.6149049094366 n= 2 l= 1 -75.4053696702350 n= 3 l= 0 -13.3048602969604 n= 3 l= 1 -10.3371277048083 n= 3 l= 2 -5.3451058506945 n= 4 l= 0 -1.5727156758386 n= 4 l= 1 -0.8503807301243 n= 4 l= 2 0.0827285882640 n= 5 l= 0 0.0889881898181 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2008.6082531792606 Ekin = 3475.5039180881345 EHart = 1408.4100011339413 Exc = -105.8798422695895 Eec = -8160.6092279417135 Etot = Ekin + EHart + Exc + Eec Etot = -3382.5751509892270 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.57064495145019 l mu 0 1 0.08746980489238 l mu 0 2 1.19267127782858 l mu 0 3 2.84911777322274 l mu 0 4 4.94420908213742 l mu 1 0 -0.84732478819774 l mu 1 1 0.30787077615309 l mu 1 2 1.48954589547271 l mu 1 3 3.20145012802854 l mu 1 4 5.37102775221719 l mu 2 0 0.08491079934197 l mu 2 1 0.79506300613870 l mu 2 2 2.05901196571500 l mu 2 3 3.78592718997659 l mu 2 4 5.95127038467855 l mu 3 0 0.66831230603129 l mu 3 1 1.54024680914736 l mu 3 2 2.80544731032872 l mu 3 3 4.53836262724638 l mu 3 4 6.75313251895162 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5