*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Al5.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 13 max.ocupied.N 3 total.electron 13.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 grid.num 8000 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 2.10000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.31000 pcc.ratio.origin 1.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.00000 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=-152.3364349973694 (Hartree) NormRD= 11.9855870435374 SCF= 2 Eeigen=-152.2892461102566 (Hartree) NormRD= 11.7097039916592 SCF= 3 Eeigen=-151.0178706877726 (Hartree) NormRD= 10.4145466777911 SCF= 4 Eeigen=-140.3750541136664 (Hartree) NormRD= 2.5424807134747 SCF= 5 Eeigen=-134.5961484064701 (Hartree) NormRD= 0.3940462676414 SCF= 6 Eeigen=-132.9771457656647 (Hartree) NormRD= 0.0476701505565 SCF= 7 Eeigen=-132.6103563676406 (Hartree) NormRD= 0.0035556777790 SCF= 8 Eeigen=-132.4994825056357 (Hartree) NormRD= 0.0001616810191 SCF= 9 Eeigen=-132.4791632803087 (Hartree) NormRD= 0.0000052205726 SCF= 10 Eeigen=-132.4748368730772 (Hartree) NormRD= 0.0000001518979 SCF= 11 Eeigen=-132.4743752799696 (Hartree) NormRD= 0.0000000049831 SCF= 12 Eeigen=-132.4742727481949 (Hartree) NormRD= 0.0000000003596 SCF= 13 Eeigen=-132.4741501590964 (Hartree) NormRD= 0.0000000000420 SCF= 14 Eeigen=-132.4741648092686 (Hartree) NormRD= 0.0000000000137 SCF= 15 Eeigen=-132.4741651864572 (Hartree) NormRD= 0.0000000000132 SCF= 16 Eeigen=-132.4741652170669 (Hartree) NormRD= 0.0000000000132 SCF= 17 Eeigen=-132.4741652476249 (Hartree) NormRD= 0.0000000000131 SCF= 18 Eeigen=-132.4741652781323 (Hartree) NormRD= 0.0000000000131 SCF= 19 Eeigen=-132.4741653085899 (Hartree) NormRD= 0.0000000000130 SCF= 20 Eeigen=-132.4741653389966 (Hartree) NormRD= 0.0000000000130 SCF= 21 Eeigen=-132.4741653693532 (Hartree) NormRD= 0.0000000000130 SCF= 22 Eeigen=-132.4741653996594 (Hartree) NormRD= 0.0000000000129 SCF= 23 Eeigen=-132.4741654299146 (Hartree) NormRD= 0.0000000000129 SCF= 24 Eeigen=-132.4741654601203 (Hartree) NormRD= 0.0000000000129 SCF= 25 Eeigen=-132.4741654902760 (Hartree) NormRD= 0.0000000000128 SCF= 26 Eeigen=-132.4741655203813 (Hartree) NormRD= 0.0000000000128 SCF= 27 Eeigen=-132.4741655504378 (Hartree) NormRD= 0.0000000000127 SCF= 28 Eeigen=-132.4741655804433 (Hartree) NormRD= 0.0000000000127 SCF= 29 Eeigen=-132.4741656103994 (Hartree) NormRD= 0.0000000000127 SCF= 30 Eeigen=-132.4741656403063 (Hartree) NormRD= 0.0000000000126 SCF= 31 Eeigen=-132.4741656701631 (Hartree) NormRD= 0.0000000000126 SCF= 32 Eeigen=-132.4741656999702 (Hartree) NormRD= 0.0000000000126 SCF= 33 Eeigen=-132.4741657297284 (Hartree) NormRD= 0.0000000000125 SCF= 34 Eeigen=-132.4741657594366 (Hartree) NormRD= 0.0000000000125 SCF= 35 Eeigen=-132.4741657890970 (Hartree) NormRD= 0.0000000000124 SCF= 36 Eeigen=-132.4741658187069 (Hartree) NormRD= 0.0000000000124 SCF= 37 Eeigen=-132.4741658482678 (Hartree) NormRD= 0.0000000000124 SCF= 38 Eeigen=-132.4741658777803 (Hartree) NormRD= 0.0000000000123 SCF= 39 Eeigen=-132.4741659072439 (Hartree) NormRD= 0.0000000000123 SCF= 40 Eeigen=-132.4741659366588 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -55.0363035631793 n= 2 l= 0 -3.7920069631158 n= 2 l= 1 -2.4180294778034 n= 3 l= 0 -0.1776421342537 n= 3 l= 1 0.0459162512595 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -132.4741659366588 Ekin = 241.0697169899535 EHart = 114.5257544849599 Exc = -17.5805879304904 Eec = -579.3730616073947 Etot = Ekin + EHart + Exc + Eec Etot = -241.3581780629717 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.17682388958068 l mu 0 1 0.65701979790781 l mu 0 2 1.88607660190747 l mu 0 3 3.37751624090567 l mu 0 4 5.24423824291364 l mu 1 0 -2.40895832135587 l mu 1 1 0.12912646388518 l mu 1 2 1.09860245200166 l mu 1 3 2.65954158405424 l mu 1 4 4.69097038939722 l mu 2 0 0.39916506322310 l mu 2 1 1.34863426616276 l mu 2 2 2.74509128397173 l mu 2 3 4.38152969756548 l mu 2 4 6.40198889551971 l mu 3 0 0.78953903090835 l mu 3 1 1.95779787567395 l mu 3 2 3.63025929192006 l mu 3 3 5.74161158686825 l mu 3 4 8.13876826652189 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5