*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name At9.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 85 max.ocupied.N 6 total.electron 85.0000 valence.electron 17.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.398 grid.num 12000 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.30000 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 9.00000 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=-18912.0731811881888 (Hartree) NormRD=323461.3746171999373 SCF= 2 Eeigen=-15810.1598750251360 (Hartree) NormRD=336234.6424047706532 SCF= 3 Eeigen=-15163.9772246479824 (Hartree) NormRD=309612.5742952866713 SCF= 4 Eeigen=-15171.2998430093303 (Hartree) NormRD=301538.1570494897896 SCF= 5 Eeigen=-15566.7977207913245 (Hartree) NormRD=141547.2073064052674 SCF= 6 Eeigen=-14973.8644422278139 (Hartree) NormRD=63999.3317284949953 SCF= 7 Eeigen=-14452.7020129733719 (Hartree) NormRD=30727.3995353696992 SCF= 8 Eeigen=-14299.5900989421843 (Hartree) NormRD=14492.9653458467183 SCF= 9 Eeigen=-14219.1994757200682 (Hartree) NormRD=6855.8354138336845 SCF= 10 Eeigen=-14181.7117236043177 (Hartree) NormRD=3252.5915677872304 SCF= 11 Eeigen=-14166.9477086341958 (Hartree) NormRD=1547.5623425245851 SCF= 12 Eeigen=-14162.8328119879206 (Hartree) NormRD=738.4119153611123 SCF= 13 Eeigen=-14162.9996571239408 (Hartree) NormRD=353.3024472399268 SCF= 14 Eeigen=-14164.4785532815167 (Hartree) NormRD=169.4806366335104 SCF= 15 Eeigen=-14166.0538614866691 (Hartree) NormRD= 81.4941732799544 SCF= 16 Eeigen=-14167.3161116095653 (Hartree) NormRD= 39.2688387166453 SCF= 17 Eeigen=-14168.2016413521269 (Hartree) NormRD= 18.9585459508141 SCF= 18 Eeigen=-14168.7706936162176 (Hartree) NormRD= 9.1674626886196 SCF= 19 Eeigen=-14169.1104704036716 (Hartree) NormRD= 4.4392001932407 SCF= 20 Eeigen=-14169.2998732658471 (Hartree) NormRD= 2.1521876031801 SCF= 21 Eeigen=-14169.3951606150204 (Hartree) NormRD= 1.0444841271315 SCF= 22 Eeigen=-14169.4362830853734 (Hartree) NormRD= 0.5073433426647 SCF= 23 Eeigen=-14169.4476678251558 (Hartree) NormRD= 0.2466163747681 SCF= 24 Eeigen=-14169.4445166434307 (Hartree) NormRD= 0.1199523402470 SCF= 25 Eeigen=-14169.4346177719217 (Hartree) NormRD= 0.0583738625954 SCF= 26 Eeigen=-14169.4227280553987 (Hartree) NormRD= 0.0284192497528 SCF= 27 Eeigen=-14169.4112022662630 (Hartree) NormRD= 0.0138407011021 SCF= 28 Eeigen=-14169.4010671457345 (Hartree) NormRD= 0.0067425843609 SCF= 29 Eeigen=-14169.3926397268151 (Hartree) NormRD= 0.0032854366729 SCF= 30 Eeigen=-14169.3858820640617 (Hartree) NormRD= 0.0016011697459 SCF= 31 Eeigen=-14169.3805994712602 (Hartree) NormRD= 0.0007804435370 SCF= 32 Eeigen=-14169.3765467878402 (Hartree) NormRD= 0.0003804436163 SCF= 33 Eeigen=-14169.3734825155698 (Hartree) NormRD= 0.0001854689026 SCF= 34 Eeigen=-14169.3711919717007 (Hartree) NormRD= 0.0000904218019 SCF= 35 Eeigen=-14169.3694956340732 (Hartree) NormRD= 0.0000440846568 SCF= 36 Eeigen=-14169.3682489821895 (Hartree) NormRD= 0.0000214934689 SCF= 37 Eeigen=-14169.3673387135204 (Hartree) NormRD= 0.0000104791024 SCF= 38 Eeigen=-14169.3666777137223 (Hartree) NormRD= 0.0000051089900 SCF= 39 Eeigen=-14169.3661999966280 (Hartree) NormRD= 0.0000024907791 SCF= 40 Eeigen=-14169.3658561657521 (Hartree) NormRD= 0.0000012142866 SCF= 41 Eeigen=-14169.3656095946099 (Hartree) NormRD= 0.0000005919572 SCF= 42 Eeigen=-14169.3654333386457 (Hartree) NormRD= 0.0000002885628 SCF= 43 Eeigen=-14169.3653077065046 (Hartree) NormRD= 0.0000001406597 SCF= 44 Eeigen=-14169.3652183878930 (Hartree) NormRD= 0.0000000685610 SCF= 45 Eeigen=-14169.3651550338182 (Hartree) NormRD= 0.0000000334166 SCF= 46 Eeigen=-14169.3651101910709 (Hartree) NormRD= 0.0000000162863 SCF= 47 Eeigen=-14169.3650785118989 (Hartree) NormRD= 0.0000000079371 SCF= 48 Eeigen=-14169.3650561713330 (Hartree) NormRD= 0.0000000038679 SCF= 49 Eeigen=-14169.3650404421933 (Hartree) NormRD= 0.0000000018848 SCF= 50 Eeigen=-14169.3650293846422 (Hartree) NormRD= 0.0000000009184 SCF= 51 Eeigen=-14169.3650216219321 (Hartree) NormRD= 0.0000000004475 SCF= 52 Eeigen=-14169.3650166235184 (Hartree) NormRD= 0.0000000002337 SCF= 53 Eeigen=-14169.3650150026624 (Hartree) NormRD= 0.0000000001793 SCF= 54 Eeigen=-14169.3650146706241 (Hartree) NormRD= 0.0000000001690 SCF= 55 Eeigen=-14169.3650146127948 (Hartree) NormRD= 0.0000000001673 SCF= 56 Eeigen=-14169.3650146016535 (Hartree) NormRD= 0.0000000001669 SCF= 57 Eeigen=-14169.3650145905285 (Hartree) NormRD= 0.0000000001666 SCF= 58 Eeigen=-14169.3650145794545 (Hartree) NormRD= 0.0000000001663 SCF= 59 Eeigen=-14169.3650145683569 (Hartree) NormRD= 0.0000000001659 SCF= 60 Eeigen=-14169.3650145572610 (Hartree) NormRD= 0.0000000001656 SCF= 61 Eeigen=-14169.3650145461797 (Hartree) NormRD= 0.0000000001653 SCF= 62 Eeigen=-14169.3650145350675 (Hartree) NormRD= 0.0000000001649 SCF= 63 Eeigen=-14169.3650145240917 (Hartree) NormRD= 0.0000000001646 SCF= 64 Eeigen=-14169.3650145130759 (Hartree) NormRD= 0.0000000001643 SCF= 65 Eeigen=-14169.3650145019637 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -3482.6887664804708 n= 2 l= 0 -632.3207317531419 n= 2 l= 1 -543.0535260394734 n= 3 l= 0 -154.3098837020133 n= 3 l= 1 -128.8992413429983 n= 3 l= 2 -102.3107807261751 n= 4 l= 0 -36.2543163820903 n= 4 l= 1 -27.8782226893898 n= 4 l= 2 -17.9875040623537 n= 4 l= 3 -7.1054218920270 n= 5 l= 0 -6.7583311405445 n= 5 l= 1 -4.3134746907858 n= 5 l= 2 -1.4698475213461 n= 6 l= 0 -0.7055119001242 n= 6 l= 1 -0.2531827244371 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -14169.3650145019637 Ekin = 25956.4539116810192 EHart = 8740.1062809205305 Exc = -400.3464243870175 Eec = -57074.4377080867926 Etot = Ekin + EHart + Exc + Eec Etot = -22778.2239398722595 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -0.70389322368932 l mu 0 1 0.00416937248042 l mu 0 2 0.31338526117071 l mu 0 3 0.79749257561796 l mu 0 4 1.43769496239885 l mu 1 0 -0.25186006196639 l mu 1 1 0.10381023461817 l mu 1 2 0.45580274685452 l mu 1 3 0.97523582220715 l mu 1 4 1.63973574602252 l mu 2 0 -1.46531014977986 l mu 2 1 0.07976247716833 l mu 2 2 0.32042461900420 l mu 2 3 0.73301441207300 l mu 2 4 1.30553003360163 l mu 3 0 0.21745654534866 l mu 3 1 0.45866978703018 l mu 3 2 0.77526563440847 l mu 3 3 1.23707194957410 l mu 3 4 1.85431750621067 l mu 4 0 0.36101402407478 l mu 4 1 0.74528270872480 l mu 4 2 1.24481827845169 l mu 4 3 1.86511582759510 l mu 4 4 2.61717394372081 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5