*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name V6.5 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 2.140 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 6.50000 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=-564.2196820825964 (Hartree) NormRD= 0.0204590826313 SCF= 2 Eeigen=-563.5492128150655 (Hartree) NormRD= 0.0135944398966 SCF= 3 Eeigen=-563.5276461376412 (Hartree) NormRD= 0.0133901468007 SCF= 4 Eeigen=-562.1003322663148 (Hartree) NormRD= 0.0044494621529 SCF= 5 Eeigen=-560.8717329652058 (Hartree) NormRD= 0.0016494174763 SCF= 6 Eeigen=-560.1699835043795 (Hartree) NormRD= 0.0006178861205 SCF= 7 Eeigen=-560.1145138559045 (Hartree) NormRD= 0.0000252107288 SCF= 8 Eeigen=-559.9673418219976 (Hartree) NormRD= 0.0000112039762 SCF= 9 Eeigen=-560.0619295543936 (Hartree) NormRD= 0.0000111550092 SCF= 10 Eeigen=-559.9627804659597 (Hartree) NormRD= 0.0000106112353 SCF= 11 Eeigen=-560.0588202083572 (Hartree) NormRD= 0.0000101345658 SCF= 12 Eeigen=-559.9648550758853 (Hartree) NormRD= 0.0000096759403 SCF= 13 Eeigen=-560.0566486269557 (Hartree) NormRD= 0.0000092351697 SCF= 14 Eeigen=-559.9669645710749 (Hartree) NormRD= 0.0000088127551 SCF= 15 Eeigen=-560.0545705452155 (Hartree) NormRD= 0.0000084076617 SCF= 16 Eeigen=-559.9689993529978 (Hartree) NormRD= 0.0000080191979 SCF= 17 Eeigen=-560.0525680690242 (Hartree) NormRD= 0.0000076468612 SCF= 18 Eeigen=-559.9709604057865 (Hartree) NormRD= 0.0000072898687 SCF= 19 Eeigen=-560.0506383320924 (Hartree) NormRD= 0.0000069499051 SCF= 20 Eeigen=-559.9728239786405 (Hartree) NormRD= 0.0000066259149 SCF= 21 Eeigen=-560.0488014077828 (Hartree) NormRD= 0.0000063155685 SCF= 22 Eeigen=-559.9746224828859 (Hartree) NormRD= 0.0000060180779 SCF= 23 Eeigen=-560.0470318830014 (Hartree) NormRD= 0.0000057330740 SCF= 24 Eeigen=-559.9763559228470 (Hartree) NormRD= 0.0000054599566 SCF= 25 Eeigen=-560.0453266553100 (Hartree) NormRD= 0.0000051983740 SCF= 26 Eeigen=-559.9780265657155 (Hartree) NormRD= 0.0000049477773 SCF= 27 Eeigen=-560.0436833688426 (Hartree) NormRD= 0.0000047078346 SCF= 28 Eeigen=-559.9796366806643 (Hartree) NormRD= 0.0000044780429 SCF= 29 Eeigen=-560.0420997695528 (Hartree) NormRD= 0.0000042580895 SCF= 30 Eeigen=-559.9811884580630 (Hartree) NormRD= 0.0000040490687 SCF= 31 Eeigen=-560.0405991830787 (Hartree) NormRD= 0.0000038504358 SCF= 32 Eeigen=-559.9826622145846 (Hartree) NormRD= 0.0000036603560 SCF= 33 Eeigen=-560.0391507238837 (Hartree) NormRD= 0.0000034784632 SCF= 34 Eeigen=-559.9840819266603 (Hartree) NormRD= 0.0000033043820 SCF= 35 Eeigen=-560.0377547776840 (Hartree) NormRD= 0.0000031831043 SCF= 36 Eeigen=-559.9851344316961 (Hartree) NormRD= 0.0000030621420 SCF= 37 Eeigen=-560.0367476243921 (Hartree) NormRD= 0.0000029457311 SCF= 38 Eeigen=-559.9861254447995 (Hartree) NormRD= 0.0000028336051 SCF= 39 Eeigen=-560.0357736896209 (Hartree) NormRD= 0.0000027256640 SCF= 40 Eeigen=-559.9870801988733 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -195.3368167652702 n= 2 l= 0 -21.8031723010027 n= 2 l= 1 -18.4183763851734 n= 3 l= 0 -2.4865624745327 n= 3 l= 1 -1.5780311263806 n= 3 l= 2 -0.1610028978964 n= 4 l= 0 -0.1362616771244 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -559.9870801988733 Ekin = 938.7178701004399 EHart = 396.6178739220714 Exc = -42.9428631901876 Eec = -2235.1153213873381 Etot = Ekin + EHart + Exc + Eec Etot = -942.7224405550145 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.13532600529836 l mu 0 1 0.38051479984983 l mu 0 2 1.15446372310144 l mu 0 3 2.09708658657618 l mu 0 4 3.18390573576856 l mu 1 0 -1.57163586319230 l mu 1 1 0.01566800361715 l mu 1 2 0.54166996808590 l mu 1 3 1.38930766798675 l mu 1 4 2.53211160689720 l mu 2 0 -0.15600892200717 l mu 2 1 0.26501346132934 l mu 2 2 0.87458061062977 l mu 2 3 1.78562132189374 l mu 2 4 2.99883622386216 l mu 3 0 0.42990528568098 l mu 3 1 1.07370842371487 l mu 3 2 1.99029967969987 l mu 3 3 3.16979228969713 l mu 3 4 4.58147370850782 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5