*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tc8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 43 max.ocupied.N 5 total.electron 43.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 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 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< 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 3.00000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 2.50000 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 8.00000 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=-3511.0525867622005 (Hartree) NormRD=15083.5889908908630 SCF= 2 Eeigen=-2978.8751536298300 (Hartree) NormRD=14276.9597314429375 SCF= 3 Eeigen=-2960.2853697970140 (Hartree) NormRD=13871.5842210725423 SCF= 4 Eeigen=-2974.3425159577469 (Hartree) NormRD=4715.9473790536358 SCF= 5 Eeigen=-2708.6813070807275 (Hartree) NormRD=1458.9782101603712 SCF= 6 Eeigen=-2620.7025487843166 (Hartree) NormRD=499.0557951254623 SCF= 7 Eeigen=-2589.1594188410527 (Hartree) NormRD=170.8892553708936 SCF= 8 Eeigen=-2579.0246501516290 (Hartree) NormRD= 58.6729887403667 SCF= 9 Eeigen=-2575.4007393633924 (Hartree) NormRD= 20.2428246031441 SCF= 10 Eeigen=-2573.5136968336697 (Hartree) NormRD= 7.0224535204032 SCF= 11 Eeigen=-2572.2987153596519 (Hartree) NormRD= 2.4476970262747 SCF= 12 Eeigen=-2571.5101783176665 (Hartree) NormRD= 0.8562894024846 SCF= 13 Eeigen=-2571.0125263278446 (Hartree) NormRD= 0.3004412468475 SCF= 14 Eeigen=-2570.7059717584248 (Hartree) NormRD= 0.1056901132060 SCF= 15 Eeigen=-2570.5199171520176 (Hartree) NormRD= 0.0372433451738 SCF= 16 Eeigen=-2570.4084481647046 (Hartree) NormRD= 0.0131452951349 SCF= 17 Eeigen=-2570.3420603061772 (Hartree) NormRD= 0.0046460419348 SCF= 18 Eeigen=-2570.3027355060940 (Hartree) NormRD= 0.0016439543423 SCF= 19 Eeigen=-2570.2795370864724 (Hartree) NormRD= 0.0005822475248 SCF= 20 Eeigen=-2570.2658111156538 (Hartree) NormRD= 0.0002063787393 SCF= 21 Eeigen=-2570.2577706871002 (Hartree) NormRD= 0.0000731985436 SCF= 22 Eeigen=-2570.2530423479739 (Hartree) NormRD= 0.0000259756050 SCF= 23 Eeigen=-2570.2502688057939 (Hartree) NormRD= 0.0000092217031 SCF= 24 Eeigen=-2570.2486426418523 (Hartree) NormRD= 0.0000032749128 SCF= 25 Eeigen=-2570.2476906618035 (Hartree) NormRD= 0.0000011633199 SCF= 26 Eeigen=-2570.2471340002230 (Hartree) NormRD= 0.0000004133158 SCF= 27 Eeigen=-2570.2468089214772 (Hartree) NormRD= 0.0000001468698 SCF= 28 Eeigen=-2570.2466185244402 (Hartree) NormRD= 0.0000000521935 SCF= 29 Eeigen=-2570.2465080718534 (Hartree) NormRD= 0.0000000185493 SCF= 30 Eeigen=-2570.2464437987001 (Hartree) NormRD= 0.0000000065920 SCF= 31 Eeigen=-2570.2464073193337 (Hartree) NormRD= 0.0000000023429 SCF= 32 Eeigen=-2570.2463857738203 (Hartree) NormRD= 0.0000000008327 SCF= 33 Eeigen=-2570.2463733806057 (Hartree) NormRD= 0.0000000002959 SCF= 34 Eeigen=-2570.2463674295800 (Hartree) NormRD= 0.0000000001304 SCF= 35 Eeigen=-2570.2463662920295 (Hartree) NormRD= 0.0000000001057 SCF= 36 Eeigen=-2570.2463661593124 (Hartree) NormRD= 0.0000000001030 SCF= 37 Eeigen=-2570.2463661454790 (Hartree) NormRD= 0.0000000001027 SCF= 38 Eeigen=-2570.2463661353027 (Hartree) NormRD= 0.0000000001025 SCF= 39 Eeigen=-2570.2463661251400 (Hartree) NormRD= 0.0000000001023 SCF= 40 Eeigen=-2570.2463661149927 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -765.1787390970530 n= 2 l= 0 -109.1248493393775 n= 2 l= 1 -97.7867298677275 n= 3 l= 0 -18.8741043668888 n= 3 l= 1 -15.1769234231807 n= 3 l= 2 -9.0481039982477 n= 4 l= 0 -2.5710621902941 n= 4 l= 1 -1.5603755434824 n= 4 l= 2 -0.1618331275017 n= 5 l= 0 -0.1526443739355 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2570.2463661149927 Ekin = 4424.2468339094557 EHart = 1753.1901682697678 Exc = -124.1825377857271 Eec = -10336.2474578297661 Etot = Ekin + EHart + Exc + Eec Etot = -4282.9929934362699 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.56892934569708 l mu 0 1 -0.15520962748925 l mu 0 2 0.19157427802872 l mu 0 3 0.70394549297631 l mu 0 4 1.42339663644286 l mu 1 0 -1.55729608259813 l mu 1 1 -0.01284476463833 l mu 1 2 0.31898163605812 l mu 1 3 0.86375542412312 l mu 1 4 1.61067717238168 l mu 2 0 -0.15980201025657 l mu 2 1 0.17721875872443 l mu 2 2 0.58431905579499 l mu 2 3 1.18536303414241 l mu 2 4 1.97138315266727 l mu 3 0 0.27879921182585 l mu 3 1 0.65182050903436 l mu 3 2 1.13436921440067 l mu 3 3 1.74474150674161 l mu 3 4 2.51968099023992 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5