*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Bk8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 97 max.ocupied.N 7 total.electron 97.0000 valence.electron 19.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.800 grid.xmax 2.303 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 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 1.70000 local.origin.ratio 3.60000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.30000 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 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 8.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-29131.6681048842620 (Hartree) NormRD=639347.0342728277901 SCF= 2 Eeigen=-23203.8005460442073 (Hartree) NormRD=628387.4997744403081 SCF= 3 Eeigen=-21068.5325553968614 (Hartree) NormRD=515636.0823868698790 SCF= 4 Eeigen=-20804.7847121962150 (Hartree) NormRD=241401.3636578778096 SCF= 5 Eeigen=-20390.3790360423591 (Hartree) NormRD=113266.7269212183019 SCF= 6 Eeigen=-20206.2003259954035 (Hartree) NormRD=53396.0979043397238 SCF= 7 Eeigen=-20095.7915041402739 (Hartree) NormRD=25274.3029917735730 SCF= 8 Eeigen=-20042.5330267267127 (Hartree) NormRD=12007.0119432126048 SCF= 9 Eeigen=-20025.9897814517826 (Hartree) NormRD=5723.0471513750445 SCF= 10 Eeigen=-20028.1810316825758 (Hartree) NormRD=2736.2816235392015 SCF= 11 Eeigen=-20036.5248027283633 (Hartree) NormRD=1312.0908104006851 SCF= 12 Eeigen=-20044.3058960283670 (Hartree) NormRD=630.8743927306933 SCF= 13 Eeigen=-20049.4589601290645 (Hartree) NormRD=304.0518663702025 SCF= 14 Eeigen=-20052.3079333431488 (Hartree) NormRD=146.8303718988206 SCF= 15 Eeigen=-20053.7090125900831 (Hartree) NormRD= 71.0212262634047 SCF= 16 Eeigen=-20054.3236338754577 (Hartree) NormRD= 34.3998476879789 SCF= 17 Eeigen=-20054.5445601391548 (Hartree) NormRD= 16.6801210111645 SCF= 18 Eeigen=-20054.5832066571202 (Hartree) NormRD= 8.0955395679018 SCF= 19 Eeigen=-20054.5464664981409 (Hartree) NormRD= 3.9322236251568 SCF= 20 Eeigen=-20054.4853049952653 (Hartree) NormRD= 1.9112302285299 SCF= 21 Eeigen=-20054.4226605301883 (Hartree) NormRD= 0.9294636471608 SCF= 22 Eeigen=-20054.3678141317287 (Hartree) NormRD= 0.4522401689510 SCF= 23 Eeigen=-20054.3236016909141 (Hartree) NormRD= 0.2201235063059 SCF= 24 Eeigen=-20054.2888399750336 (Hartree) NormRD= 0.1071786355626 SCF= 25 Eeigen=-20054.2623344377898 (Hartree) NormRD= 0.0521999457739 SCF= 26 Eeigen=-20054.2424771614169 (Hartree) NormRD= 0.0254290580564 SCF= 27 Eeigen=-20054.2277986731133 (Hartree) NormRD= 0.0123899654056 SCF= 28 Eeigen=-20054.2170499735912 (Hartree) NormRD= 0.0060377214916 SCF= 29 Eeigen=-20054.2092383154632 (Hartree) NormRD= 0.0029425578531 SCF= 30 Eeigen=-20054.2035999227082 (Hartree) NormRD= 0.0014342123425 SCF= 31 Eeigen=-20054.1995481485537 (Hartree) NormRD= 0.0006990812108 SCF= 32 Eeigen=-20054.1966414770141 (Hartree) NormRD= 0.0003407670216 SCF= 33 Eeigen=-20054.1945777384753 (Hartree) NormRD= 0.0001661102650 SCF= 34 Eeigen=-20054.1931107173114 (Hartree) NormRD= 0.0000809723564 SCF= 35 Eeigen=-20054.1920717959947 (Hartree) NormRD= 0.0000394705042 SCF= 36 Eeigen=-20054.1913381879131 (Hartree) NormRD= 0.0000192397393 SCF= 37 Eeigen=-20054.1908215678122 (Hartree) NormRD= 0.0000093780411 SCF= 38 Eeigen=-20054.1904586857345 (Hartree) NormRD= 0.0000045709665 SCF= 39 Eeigen=-20054.1902044165472 (Hartree) NormRD= 0.0000022278396 SCF= 40 Eeigen=-20054.1900266753073 (Hartree) NormRD= 0.0000010857692 SCF= 41 Eeigen=-20054.1899027175205 (Hartree) NormRD= 0.0000005291356 SCF= 42 Eeigen=-20054.1898164655831 (Hartree) NormRD= 0.0000002578521 SCF= 43 Eeigen=-20054.1897565865438 (Hartree) NormRD= 0.0000001256457 SCF= 44 Eeigen=-20054.1897151099802 (Hartree) NormRD= 0.0000000612204 SCF= 45 Eeigen=-20054.1896864467672 (Hartree) NormRD= 0.0000000298275 SCF= 46 Eeigen=-20054.1896666839857 (Hartree) NormRD= 0.0000000145315 SCF= 47 Eeigen=-20054.1896530903723 (Hartree) NormRD= 0.0000000070790 SCF= 48 Eeigen=-20054.1896437626856 (Hartree) NormRD= 0.0000000034483 SCF= 49 Eeigen=-20054.1896373790987 (Hartree) NormRD= 0.0000000016796 SCF= 50 Eeigen=-20054.1896330216005 (Hartree) NormRD= 0.0000000008181 SCF= 51 Eeigen=-20054.1896300555854 (Hartree) NormRD= 0.0000000003984 SCF= 52 Eeigen=-20054.1896284091708 (Hartree) NormRD= 0.0000000002258 SCF= 53 Eeigen=-20054.1896279267348 (Hartree) NormRD= 0.0000000001835 SCF= 54 Eeigen=-20054.1896278294153 (Hartree) NormRD= 0.0000000001754 SCF= 55 Eeigen=-20054.1896278119384 (Hartree) NormRD= 0.0000000001740 SCF= 56 Eeigen=-20054.1896278076783 (Hartree) NormRD= 0.0000000001737 SCF= 57 Eeigen=-20054.1896278033637 (Hartree) NormRD= 0.0000000001733 SCF= 58 Eeigen=-20054.1896277991145 (Hartree) NormRD= 0.0000000001730 SCF= 59 Eeigen=-20054.1896277948035 (Hartree) NormRD= 0.0000000001726 SCF= 60 Eeigen=-20054.1896277905689 (Hartree) NormRD= 0.0000000001723 SCF= 61 Eeigen=-20054.1896277862725 (Hartree) NormRD= 0.0000000001719 SCF= 62 Eeigen=-20054.1896277819978 (Hartree) NormRD= 0.0000000001716 SCF= 63 Eeigen=-20054.1896277777923 (Hartree) NormRD= 0.0000000001712 SCF= 64 Eeigen=-20054.1896277735323 (Hartree) NormRD= 0.0000000001709 SCF= 65 Eeigen=-20054.1896277691121 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4728.8051012815922 n= 2 l= 0 -904.1046808051628 n= 2 l= 1 -754.2901647539852 n= 3 l= 0 -232.4156563419343 n= 3 l= 1 -190.8836664224477 n= 3 l= 2 -153.0263945926021 n= 4 l= 0 -60.8598320301092 n= 4 l= 1 -47.1246769295409 n= 4 l= 2 -32.8013399053026 n= 4 l= 3 -17.9587419094209 n= 5 l= 0 -13.7268552526150 n= 5 l= 1 -9.2926318168561 n= 5 l= 2 -4.4735665052599 n= 5 l= 3 -0.1210891611212 n= 6 l= 0 -1.9069276027378 n= 6 l= 1 -0.8708545017486 n= 7 l= 0 -0.1271776898532 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -20054.1896277691121 Ekin = 37476.1018960006986 EHart = 11868.7036147495728 Exc = -504.8384366427802 Eec = -80597.1571758997889 Etot = Ekin + EHart + Exc + Eec Etot = -31757.1901017922974 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.90596057057571 l mu 0 1 -0.13069903200397 l mu 0 2 0.23092929741292 l mu 0 3 0.78742139876065 l mu 0 4 1.54927185372423 l mu 1 0 -0.86940455157471 l mu 1 1 0.01648438485007 l mu 1 2 0.40784491646745 l mu 1 3 1.02082075704601 l mu 1 4 1.83327526487951 l mu 2 0 -0.02071369613937 l mu 2 1 0.25039576187742 l mu 2 2 0.72862941513683 l mu 2 3 1.40706707941560 l mu 2 4 2.27029008793595 l mu 3 0 -0.11600554794797 l mu 3 1 0.25741461442238 l mu 3 2 0.66634056379256 l mu 3 3 1.25097634155220 l mu 3 4 2.02130496358866 l mu 4 0 0.42151888285731 l mu 4 1 0.90736783927891 l mu 4 2 1.52894085398536 l mu 4 3 2.29723032789843 l mu 4 4 3.23285515277750 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5