*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Br7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 35 max.ocupied.N 4 total.electron 35.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.251 grid.num 9000 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 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -2.00000 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 0.03000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1500 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-1936.7767332545029 (Hartree) NormRD=5446.0065028160152 SCF= 2 Eeigen=-1839.9062118320196 (Hartree) NormRD=5958.9626074037251 SCF= 3 Eeigen=-1839.9834142483419 (Hartree) NormRD=5946.5596133026011 SCF= 4 Eeigen=-1820.3419411686871 (Hartree) NormRD=1403.8855448552461 SCF= 5 Eeigen=-1520.6254158776644 (Hartree) NormRD=342.0712541499127 SCF= 6 Eeigen=-1542.2581561539448 (Hartree) NormRD= 77.2587506717355 SCF= 7 Eeigen=-1529.5279225355528 (Hartree) NormRD= 18.3232217537950 SCF= 8 Eeigen=-1527.7166102073118 (Hartree) NormRD= 4.2579494671503 SCF= 9 Eeigen=-1525.4885261267525 (Hartree) NormRD= 1.0146324342613 SCF= 10 Eeigen=-1525.1285543774966 (Hartree) NormRD= 0.2448164497149 SCF= 11 Eeigen=-1524.8482813207590 (Hartree) NormRD= 0.0592963251608 SCF= 12 Eeigen=-1524.7080010079642 (Hartree) NormRD= 0.0144234434243 SCF= 13 Eeigen=-1524.6330093760544 (Hartree) NormRD= 0.0035183530577 SCF= 14 Eeigen=-1524.5942560574351 (Hartree) NormRD= 0.0008599554674 SCF= 15 Eeigen=-1524.5742083395648 (Hartree) NormRD= 0.0002105102464 SCF= 16 Eeigen=-1524.5641111369011 (Hartree) NormRD= 0.0000515882573 SCF= 17 Eeigen=-1524.5589912039102 (Hartree) NormRD= 0.0000126502443 SCF= 18 Eeigen=-1524.5564186376030 (Hartree) NormRD= 0.0000031032186 SCF= 19 Eeigen=-1524.5551312738771 (Hartree) NormRD= 0.0000007613865 SCF= 20 Eeigen=-1524.5544897826724 (Hartree) NormRD= 0.0000001884283 SCF= 21 Eeigen=-1524.5544058067553 (Hartree) NormRD= 0.0000000462874 SCF= 22 Eeigen=-1524.5539820559870 (Hartree) NormRD= 0.0000000110807 SCF= 23 Eeigen=-1524.5539393803404 (Hartree) NormRD= 0.0000000027272 SCF= 24 Eeigen=-1524.5538975406141 (Hartree) NormRD= 0.0000000006681 SCF= 25 Eeigen=-1524.5538790200394 (Hartree) NormRD= 0.0000000001638 SCF= 26 Eeigen=-1524.5538727516966 (Hartree) NormRD= 0.0000000000719 SCF= 27 Eeigen=-1524.5538720767101 (Hartree) NormRD= 0.0000000000642 SCF= 28 Eeigen=-1524.5538720308716 (Hartree) NormRD= 0.0000000000637 SCF= 29 Eeigen=-1524.5538720192778 (Hartree) NormRD= 0.0000000000636 SCF= 30 Eeigen=-1524.5538720076920 (Hartree) NormRD= 0.0000000000634 SCF= 31 Eeigen=-1524.5538719961187 (Hartree) NormRD= 0.0000000000633 SCF= 32 Eeigen=-1524.5538719845581 (Hartree) NormRD= 0.0000000000632 SCF= 33 Eeigen=-1524.5538719730041 (Hartree) NormRD= 0.0000000000631 SCF= 34 Eeigen=-1524.5538719614674 (Hartree) NormRD= 0.0000000000629 SCF= 35 Eeigen=-1524.5538719499368 (Hartree) NormRD= 0.0000000000628 SCF= 36 Eeigen=-1524.5538719384297 (Hartree) NormRD= 0.0000000000627 SCF= 37 Eeigen=-1524.5538719269255 (Hartree) NormRD= 0.0000000000626 SCF= 38 Eeigen=-1524.5538719154404 (Hartree) NormRD= 0.0000000000624 SCF= 39 Eeigen=-1524.5538719039596 (Hartree) NormRD= 0.0000000000623 SCF= 40 Eeigen=-1524.5538718924915 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -488.5807896647406 n= 2 l= 0 -63.6106469795195 n= 2 l= 1 -56.1747972834160 n= 3 l= 0 -8.7101785974213 n= 3 l= 1 -6.3825936682576 n= 3 l= 2 -2.4453319649521 n= 4 l= 0 -0.7424016883204 n= 4 l= 1 -0.2936345345851 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1524.5538718924915 Ekin = 2660.0906097725610 EHart = 1109.3209769639766 Exc = -88.8766346872838 Eec = -6285.5313844985621 Etot = Ekin + EHart + Exc + Eec Etot = -2604.9964324493085 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.73988282000671 l mu 0 1 0.04947389437760 l mu 0 2 0.49918859038186 l mu 0 3 1.19497980602840 l mu 0 4 2.10670411074771 l mu 1 0 -0.29148178741566 l mu 1 1 0.16235650591459 l mu 1 2 0.65451319875093 l mu 1 3 1.37919572698828 l mu 1 4 2.31305176311683 l mu 2 0 0.14106481721720 l mu 2 1 0.45357276595878 l mu 2 2 0.98368684765976 l mu 2 3 1.70189754139567 l mu 2 4 2.57978804293584 l mu 3 0 0.34955686939558 l mu 3 1 0.79606939956787 l mu 3 2 1.40306505003737 l mu 3 3 2.18128718557432 l mu 3 4 3.14154362528108 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5