*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sn7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 50 max.ocupied.N 5 total.electron 50.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.197 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 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 3.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 3 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-4216.5286156546163 (Hartree) NormRD=27854.9955055973987 SCF= 2 Eeigen=-4214.2869583019028 (Hartree) NormRD=27829.1273566347772 SCF= 3 Eeigen=-4297.5788500191029 (Hartree) NormRD=9397.5798261497239 SCF= 4 Eeigen=-4069.0755903997401 (Hartree) NormRD=3080.3049333436938 SCF= 5 Eeigen=-3782.4901108759445 (Hartree) NormRD=952.8855536367120 SCF= 6 Eeigen=-3772.2201206616191 (Hartree) NormRD=326.0479960678695 SCF= 7 Eeigen=-3762.2998303537552 (Hartree) NormRD=112.5336027976147 SCF= 8 Eeigen=-3754.6274764994214 (Hartree) NormRD= 39.0993862406420 SCF= 9 Eeigen=-3750.0231432343917 (Hartree) NormRD= 13.6448999005283 SCF= 10 Eeigen=-3747.4033059536459 (Hartree) NormRD= 4.7777628890859 SCF= 11 Eeigen=-3745.9167648955317 (Hartree) NormRD= 1.6773755924682 SCF= 12 Eeigen=-3745.0671873126548 (Hartree) NormRD= 0.5902625040754 SCF= 13 Eeigen=-3744.5789699313623 (Hartree) NormRD= 0.2080603534557 SCF= 14 Eeigen=-3744.2962554125697 (Hartree) NormRD= 0.0734487767831 SCF= 15 Eeigen=-3744.1324607698843 (Hartree) NormRD= 0.0259619725338 SCF= 16 Eeigen=-3744.0370100646546 (Hartree) NormRD= 0.0091869102870 SCF= 17 Eeigen=-3743.9813264637560 (Hartree) NormRD= 0.0032539748922 SCF= 18 Eeigen=-3743.9487804079558 (Hartree) NormRD= 0.0011534966662 SCF= 19 Eeigen=-3743.9297268583919 (Hartree) NormRD= 0.0004091926292 SCF= 20 Eeigen=-3743.9185531912158 (Hartree) NormRD= 0.0001452467754 SCF= 21 Eeigen=-3743.9119933254110 (Hartree) NormRD= 0.0000515840249 SCF= 22 Eeigen=-3743.9081377217540 (Hartree) NormRD= 0.0000183282479 SCF= 23 Eeigen=-3743.9058695157219 (Hartree) NormRD= 0.0000065146990 SCF= 24 Eeigen=-3743.9045342038316 (Hartree) NormRD= 0.0000023163780 SCF= 25 Eeigen=-3743.9037476660992 (Hartree) NormRD= 0.0000008238388 SCF= 26 Eeigen=-3743.9032826575021 (Hartree) NormRD= 0.0000002930928 SCF= 27 Eeigen=-3743.9032776256731 (Hartree) NormRD= 0.0000001044550 SCF= 28 Eeigen=-3743.9028622586716 (Hartree) NormRD= 0.0000000370839 SCF= 29 Eeigen=-3743.9027498138562 (Hartree) NormRD= 0.0000000131968 SCF= 30 Eeigen=-3743.9026951444193 (Hartree) NormRD= 0.0000000046978 SCF= 31 Eeigen=-3743.9026638251553 (Hartree) NormRD= 0.0000000016724 SCF= 32 Eeigen=-3743.9026453909005 (Hartree) NormRD= 0.0000000005954 SCF= 33 Eeigen=-3743.9026329761423 (Hartree) NormRD= 0.0000000002119 SCF= 34 Eeigen=-3743.9026288667951 (Hartree) NormRD= 0.0000000001224 SCF= 35 Eeigen=-3743.9026282124123 (Hartree) NormRD= 0.0000000001102 SCF= 36 Eeigen=-3743.9026281365277 (Hartree) NormRD= 0.0000000001089 SCF= 37 Eeigen=-3743.9026281243218 (Hartree) NormRD= 0.0000000001086 SCF= 38 Eeigen=-3743.9026281121387 (Hartree) NormRD= 0.0000000001084 SCF= 39 Eeigen=-3743.9026280999701 (Hartree) NormRD= 0.0000000001082 SCF= 40 Eeigen=-3743.9026280878002 (Hartree) NormRD= 0.0000000001080 SCF= 41 Eeigen=-3743.9026280756434 (Hartree) NormRD= 0.0000000001078 SCF= 42 Eeigen=-3743.9026280635057 (Hartree) NormRD= 0.0000000001076 SCF= 43 Eeigen=-3743.9026280513640 (Hartree) NormRD= 0.0000000001073 SCF= 44 Eeigen=-3743.9026280392545 (Hartree) NormRD= 0.0000000001071 SCF= 45 Eeigen=-3743.9026280271364 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1063.4507216118177 n= 2 l= 0 -160.6272984883110 n= 2 l= 1 -144.4379729838732 n= 3 l= 0 -30.9429375956145 n= 3 l= 1 -25.6826693773821 n= 3 l= 2 -17.3528607618816 n= 4 l= 0 -4.8678767066226 n= 4 l= 1 -3.2743185903754 n= 4 l= 2 -0.9245109028916 n= 5 l= 0 -0.3734084271704 n= 5 l= 1 -0.1173300052744 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3743.9026280271364 Ekin = 6451.2199961302877 EHart = 2481.2210768827572 Exc = -159.7205572778832 Eec = -14945.7469861127029 Etot = Ekin + EHart + Exc + Eec Etot = -6173.0264703775410 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.37241178092820 l mu 0 1 0.15825516531018 l mu 0 2 0.78564166245661 l mu 0 3 1.66754422959529 l mu 0 4 2.73800612021128 l mu 1 0 -0.11618161960715 l mu 1 1 0.30828557327811 l mu 1 2 0.96809053278067 l mu 1 3 1.84008369839731 l mu 1 4 2.86248115877005 l mu 2 0 -0.91924385852513 l mu 2 1 0.16222124917422 l mu 2 2 0.63028911848385 l mu 2 3 1.37362789521443 l mu 2 4 2.37110999600237 l mu 3 0 0.34917625084755 l mu 3 1 0.79698265569937 l mu 3 2 1.35811538284124 l mu 3 3 2.11126850198010 l mu 3 4 3.12452516252137 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5