*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Y5.5 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 2.015 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 5.50000 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=-2659.9791402305791 (Hartree) NormRD=10006.9300404630048 SCF= 2 Eeigen=-2356.1600567557948 (Hartree) NormRD=9461.3814684890876 SCF= 3 Eeigen=-2353.3372444312345 (Hartree) NormRD=9099.9090955150750 SCF= 4 Eeigen=-2350.6673347921337 (Hartree) NormRD=2183.5157331866017 SCF= 5 Eeigen=-2057.0058396152881 (Hartree) NormRD=266.7609267598593 SCF= 6 Eeigen=-2028.1173127661216 (Hartree) NormRD= 18.7564635115913 SCF= 7 Eeigen=-2006.8386778580987 (Hartree) NormRD= 0.8424262256120 SCF= 8 Eeigen=-2014.2528753591857 (Hartree) NormRD= 0.0653355659920 SCF= 9 Eeigen=-2009.1915536452600 (Hartree) NormRD= 0.0080056847214 SCF= 10 Eeigen=-2011.8046690085023 (Hartree) NormRD= 0.0024051245574 SCF= 11 Eeigen=-2010.3291191108444 (Hartree) NormRD= 0.0006680643543 SCF= 12 Eeigen=-2011.1341208343190 (Hartree) NormRD= 0.0002049980680 SCF= 13 Eeigen=-2010.6898110685770 (Hartree) NormRD= 0.0000615931282 SCF= 14 Eeigen=-2010.9342879217857 (Hartree) NormRD= 0.0000187248068 SCF= 15 Eeigen=-2010.7996441599371 (Hartree) NormRD= 0.0000056673737 SCF= 16 Eeigen=-2010.8736829038937 (Hartree) NormRD= 0.0000017140331 SCF= 17 Eeigen=-2010.8330351472125 (Hartree) NormRD= 0.0000005186239 SCF= 18 Eeigen=-2010.8554405024581 (Hartree) NormRD= 0.0000001289770 SCF= 19 Eeigen=-2010.8443130292617 (Hartree) NormRD= 0.0000000286991 SCF= 20 Eeigen=-2010.8495540930007 (Hartree) NormRD= 0.0000000106104 SCF= 21 Eeigen=-2010.8463421870294 (Hartree) NormRD= 0.0000000033752 SCF= 22 Eeigen=-2010.8481061727871 (Hartree) NormRD= 0.0000000009772 SCF= 23 Eeigen=-2010.8471313428745 (Hartree) NormRD= 0.0000000002989 SCF= 24 Eeigen=-2010.8476562376477 (Hartree) NormRD= 0.0000000000791 SCF= 25 Eeigen=-2010.8475752747599 (Hartree) NormRD= 0.0000000000236 SCF= 26 Eeigen=-2010.8475717737967 (Hartree) NormRD= 0.0000000000220 SCF= 27 Eeigen=-2010.8475715911877 (Hartree) NormRD= 0.0000000000219 SCF= 28 Eeigen=-2010.8475714088659 (Hartree) NormRD= 0.0000000000218 SCF= 29 Eeigen=-2010.8475712268914 (Hartree) NormRD= 0.0000000000217 SCF= 30 Eeigen=-2010.8475710452715 (Hartree) NormRD= 0.0000000000216 SCF= 31 Eeigen=-2010.8475708640135 (Hartree) NormRD= 0.0000000000216 SCF= 32 Eeigen=-2010.8475706831009 (Hartree) NormRD= 0.0000000000215 SCF= 33 Eeigen=-2010.8475705025371 (Hartree) NormRD= 0.0000000000214 SCF= 34 Eeigen=-2010.8475703223160 (Hartree) NormRD= 0.0000000000213 SCF= 35 Eeigen=-2010.8475701424620 (Hartree) NormRD= 0.0000000000212 SCF= 36 Eeigen=-2010.8475699629403 (Hartree) NormRD= 0.0000000000211 SCF= 37 Eeigen=-2010.8475697837766 (Hartree) NormRD= 0.0000000000211 SCF= 38 Eeigen=-2010.8475696049595 (Hartree) NormRD= 0.0000000000210 SCF= 39 Eeigen=-2010.8475694264921 (Hartree) NormRD= 0.0000000000209 SCF= 40 Eeigen=-2010.8475692483582 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -618.5001118315222 n= 2 l= 0 -84.6744214876012 n= 2 l= 1 -75.4648225454916 n= 3 l= 0 -13.3623576180832 n= 3 l= 1 -10.3947262459274 n= 3 l= 2 -5.4024279515360 n= 4 l= 0 -1.6225355164982 n= 4 l= 1 -0.8977347590432 n= 4 l= 2 0.0304503876115 n= 5 l= 0 0.0044070447865 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2010.8475692483582 Ekin = 3474.9902342662131 EHart = 1406.3081946668954 Exc = -105.8099520241038 Eec = -8158.2211973176836 Etot = Ekin + EHart + Exc + Eec Etot = -3382.7327204086791 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.62044175205975 l mu 0 1 0.00329455519277 l mu 0 2 0.86994272595710 l mu 0 3 2.20082311907185 l mu 0 4 3.92207251481972 l mu 1 0 -0.89463597986383 l mu 1 1 0.19099406783010 l mu 1 2 1.12175134800079 l mu 1 3 2.50110062756029 l mu 1 4 4.27341949395521 l mu 2 0 0.03233100061738 l mu 2 1 0.60194126071067 l mu 2 2 1.62156206518123 l mu 2 3 3.03054384895479 l mu 2 4 4.80247806009950 l mu 3 0 0.54417402702802 l mu 3 1 1.27083123636661 l mu 3 2 2.30441158131446 l mu 3 3 3.71328454341495 l mu 3 4 5.50889831511991 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5