*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name V7.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 23 max.ocupied.N 4 total.electron 23.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.197 grid.num 6000 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.70000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 1.50000 log.deri.num 50 log.deri.R 2.80000 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.40000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-564.2252526871256 (Hartree) NormRD= 0.0193268107990 SCF= 2 Eeigen=-563.5546765799045 (Hartree) NormRD= 0.0128062436603 SCF= 3 Eeigen=-563.5342897077500 (Hartree) NormRD= 0.0126552858159 SCF= 4 Eeigen=-561.8253780761208 (Hartree) NormRD= 0.0030559377515 SCF= 5 Eeigen=-560.8223352628034 (Hartree) NormRD= 0.0013356726510 SCF= 6 Eeigen=-560.3456359016955 (Hartree) NormRD= 0.0002408743307 SCF= 7 Eeigen=-560.4379755045615 (Hartree) NormRD= 0.0000275451063 SCF= 8 Eeigen=-560.2615691674193 (Hartree) NormRD= 0.0000256183361 SCF= 9 Eeigen=-560.4117833954000 (Hartree) NormRD= 0.0000258453217 SCF= 10 Eeigen=-560.3357692128518 (Hartree) NormRD= 0.0000000023041 SCF= 11 Eeigen=-560.3352011350559 (Hartree) NormRD= 0.0000000176681 SCF= 12 Eeigen=-560.3353806480118 (Hartree) NormRD= 0.0000000005703 SCF= 13 Eeigen=-560.3353563605883 (Hartree) NormRD= 0.0000000005205 SCF= 14 Eeigen=-560.3353425131534 (Hartree) NormRD= 0.0000000004879 SCF= 15 Eeigen=-560.3353357262333 (Hartree) NormRD= 0.0000000004721 SCF= 16 Eeigen=-560.3353325148470 (Hartree) NormRD= 0.0000000004647 SCF= 17 Eeigen=-560.3353310209652 (Hartree) NormRD= 0.0000000004612 SCF= 18 Eeigen=-560.3353303315788 (Hartree) NormRD= 0.0000000004597 SCF= 19 Eeigen=-560.3353298761782 (Hartree) NormRD= 0.0000000004586 SCF= 20 Eeigen=-560.3353294217504 (Hartree) NormRD= 0.0000000004576 SCF= 21 Eeigen=-560.3353289682954 (Hartree) NormRD= 0.0000000004565 SCF= 22 Eeigen=-560.3353285158081 (Hartree) NormRD= 0.0000000004555 SCF= 23 Eeigen=-560.3353280642921 (Hartree) NormRD= 0.0000000004544 SCF= 24 Eeigen=-560.3353276137352 (Hartree) NormRD= 0.0000000004534 SCF= 25 Eeigen=-560.3353271641465 (Hartree) NormRD= 0.0000000004524 SCF= 26 Eeigen=-560.3353267155161 (Hartree) NormRD= 0.0000000004513 SCF= 27 Eeigen=-560.3353262678447 (Hartree) NormRD= 0.0000000004503 SCF= 28 Eeigen=-560.3353258211304 (Hartree) NormRD= 0.0000000004493 SCF= 29 Eeigen=-560.3353253753676 (Hartree) NormRD= 0.0000000004483 SCF= 30 Eeigen=-560.3353249305592 (Hartree) NormRD= 0.0000000004472 SCF= 31 Eeigen=-560.3353244867017 (Hartree) NormRD= 0.0000000004462 SCF= 32 Eeigen=-560.3353240437862 (Hartree) NormRD= 0.0000000004452 SCF= 33 Eeigen=-560.3353236018202 (Hartree) NormRD= 0.0000000004442 SCF= 34 Eeigen=-560.3353231607937 (Hartree) NormRD= 0.0000000004432 SCF= 35 Eeigen=-560.3353227207127 (Hartree) NormRD= 0.0000000004422 SCF= 36 Eeigen=-560.3353222815712 (Hartree) NormRD= 0.0000000004412 SCF= 37 Eeigen=-560.3353218433600 (Hartree) NormRD= 0.0000000004402 SCF= 38 Eeigen=-560.3353214060845 (Hartree) NormRD= 0.0000000004392 SCF= 39 Eeigen=-560.3353209697450 (Hartree) NormRD= 0.0000000004382 SCF= 40 Eeigen=-560.3353205343327 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -195.3545662049600 n= 2 l= 0 -21.8190812149718 n= 2 l= 1 -18.4343167331129 n= 3 l= 0 -2.5011820822305 n= 3 l= 1 -1.5925444886909 n= 3 l= 2 -0.1743894390265 n= 4 l= 0 -0.1506629410531 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -560.3353205343327 Ekin = 938.6210139137648 EHart = 396.2869759559898 Exc = -42.9269263221545 Eec = -2234.7257608854438 Etot = Ekin + EHart + Exc + Eec Etot = -942.7446973378438 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.14980634687742 l mu 0 1 0.29183354928868 l mu 0 2 0.95328927435862 l mu 0 3 1.78936189537583 l mu 0 4 2.74267705802163 l mu 1 0 -1.58613251178991 l mu 1 1 -0.00678536012606 l mu 1 2 0.43351558039827 l mu 1 3 1.14775174802927 l mu 1 4 2.11799623931350 l mu 2 0 -0.16939477928712 l mu 2 1 0.21553460529646 l mu 2 2 0.72945700074731 l mu 2 3 1.49991468719726 l mu 2 4 2.52693813151304 l mu 3 0 0.36643778953019 l mu 3 1 0.91469147605840 l mu 3 2 1.69553614096385 l mu 3 3 2.70745064951244 l mu 3 4 3.92886140116865 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5