*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sb8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 51 max.ocupied.N 5 total.electron 51.0000 valence.electron 15.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 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 1.40000 local.origin.ratio 3.50000 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 8.00000 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=-4414.3654157633810 (Hartree) NormRD=30344.5908229242814 SCF= 2 Eeigen=-4412.0521014383057 (Hartree) NormRD=30315.4994655075061 SCF= 3 Eeigen=-4541.7048558832685 (Hartree) NormRD=10267.3324181006537 SCF= 4 Eeigen=-4410.7730336443765 (Hartree) NormRD=3510.1360265580611 SCF= 5 Eeigen=-4128.8494170782778 (Hartree) NormRD=1046.7402144088835 SCF= 6 Eeigen=-4055.9096754532397 (Hartree) NormRD=432.5182121272434 SCF= 7 Eeigen=-3993.1981125799475 (Hartree) NormRD=146.1325872967220 SCF= 8 Eeigen=-3965.7507526027521 (Hartree) NormRD= 51.3242537787458 SCF= 9 Eeigen=-3951.9623194628193 (Hartree) NormRD= 17.7311413291293 SCF= 10 Eeigen=-3946.1643331597029 (Hartree) NormRD= 6.1632592198814 SCF= 11 Eeigen=-3943.3999743620002 (Hartree) NormRD= 2.1496943310613 SCF= 12 Eeigen=-3942.0117808277628 (Hartree) NormRD= 0.7515240455127 SCF= 13 Eeigen=-3941.2942249635876 (Hartree) NormRD= 0.2632366904699 SCF= 14 Eeigen=-3940.9153652486343 (Hartree) NormRD= 0.0923516394069 SCF= 15 Eeigen=-3940.7124453795095 (Hartree) NormRD= 0.0324493150453 SCF= 16 Eeigen=-3940.6015210780279 (Hartree) NormRD= 0.0114158762835 SCF= 17 Eeigen=-3940.5405207639128 (Hartree) NormRD= 0.0040211256767 SCF= 18 Eeigen=-3940.5065593970312 (Hartree) NormRD= 0.0014180245202 SCF= 19 Eeigen=-3940.4874457355809 (Hartree) NormRD= 0.0005005906536 SCF= 20 Eeigen=-3940.4765880418004 (Hartree) NormRD= 0.0001768922467 SCF= 21 Eeigen=-3940.4703455380195 (Hartree) NormRD= 0.0000625648617 SCF= 22 Eeigen=-3940.4667529639041 (Hartree) NormRD= 0.0000221468733 SCF= 23 Eeigen=-3940.4646699100072 (Hartree) NormRD= 0.0000078455009 SCF= 24 Eeigen=-3940.4634557472941 (Hartree) NormRD= 0.0000027811353 SCF= 25 Eeigen=-3940.4627451480192 (Hartree) NormRD= 0.0000009864722 SCF= 26 Eeigen=-3940.4623279246198 (Hartree) NormRD= 0.0000003501149 SCF= 27 Eeigen=-3940.4621064479761 (Hartree) NormRD= 0.0000001243157 SCF= 28 Eeigen=-3940.4619679613356 (Hartree) NormRD= 0.0000000441578 SCF= 29 Eeigen=-3940.4618850437037 (Hartree) NormRD= 0.0000000156859 SCF= 30 Eeigen=-3940.4618117140612 (Hartree) NormRD= 0.0000000055739 SCF= 31 Eeigen=-3940.4617762047287 (Hartree) NormRD= 0.0000000019814 SCF= 32 Eeigen=-3940.4617563204738 (Hartree) NormRD= 0.0000000007045 SCF= 33 Eeigen=-3940.4617447633573 (Hartree) NormRD= 0.0000000002506 SCF= 34 Eeigen=-3940.4617399872532 (Hartree) NormRD= 0.0000000001283 SCF= 35 Eeigen=-3940.4617391378288 (Hartree) NormRD= 0.0000000001107 SCF= 36 Eeigen=-3940.4617390367371 (Hartree) NormRD= 0.0000000001087 SCF= 37 Eeigen=-3940.4617390256590 (Hartree) NormRD= 0.0000000001085 SCF= 38 Eeigen=-3940.4617390146186 (Hartree) NormRD= 0.0000000001082 SCF= 39 Eeigen=-3940.4617390035837 (Hartree) NormRD= 0.0000000001080 SCF= 40 Eeigen=-3940.4617389925706 (Hartree) NormRD= 0.0000000001078 SCF= 41 Eeigen=-3940.4617389815630 (Hartree) NormRD= 0.0000000001076 SCF= 42 Eeigen=-3940.4617389705804 (Hartree) NormRD= 0.0000000001074 SCF= 43 Eeigen=-3940.4617389595983 (Hartree) NormRD= 0.0000000001071 SCF= 44 Eeigen=-3940.4617389486211 (Hartree) NormRD= 0.0000000001069 SCF= 45 Eeigen=-3940.4617389376585 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1110.7133529633734 n= 2 l= 0 -169.1278767960741 n= 2 l= 1 -152.1007893502347 n= 3 l= 0 -33.1201612885843 n= 3 l= 1 -27.6010821015229 n= 3 l= 2 -18.9306309673373 n= 4 l= 0 -5.4311150045105 n= 4 l= 1 -3.7378493687393 n= 4 l= 2 -1.2256375619571 n= 5 l= 0 -0.4713882462187 n= 5 l= 1 -0.1776467080700 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3940.4617389376585 Ekin = 6780.9486861715341 EHart = 2590.3729687088453 Exc = -164.9100038436957 Eec = -15683.4447402171900 Etot = Ekin + EHart + Exc + Eec Etot = -6477.0330891805061 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.47032024344826 l mu 0 1 0.06280132355674 l mu 0 2 0.50138794735549 l mu 0 3 1.15253313244092 l mu 0 4 1.98387102426026 l mu 1 0 -0.17639424538756 l mu 1 1 0.17408664719095 l mu 1 2 0.64930694742163 l mu 1 3 1.31500672523212 l mu 1 4 2.13001745017333 l mu 2 0 -1.21988239861881 l mu 2 1 0.10512926084989 l mu 2 2 0.42886979965861 l mu 2 3 0.96516768811314 l mu 2 4 1.69862053678076 l mu 3 0 0.26919265229591 l mu 3 1 0.60974839435780 l mu 3 2 1.03529823526082 l mu 3 3 1.59173494617219 l mu 3 4 2.33838327374995 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5