*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Lu7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 71 max.ocupied.N 6 total.electron 71.0000 valence.electron 25.0000 <<< 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.40000 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 5.00000 num.of.partition 2200 matching.point.ratio 0.72000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-10893.8315866377470 (Hartree) NormRD=144706.2973800131003 SCF= 2 Eeigen=-9797.7023356193986 (Hartree) NormRD=133961.5368874762789 SCF= 3 Eeigen=-9794.4988911017972 (Hartree) NormRD=130139.0657358814060 SCF= 4 Eeigen=-10027.8581909820241 (Hartree) NormRD=43611.9989781587647 SCF= 5 Eeigen=-9162.4977178100053 (Hartree) NormRD=13822.5704046641786 SCF= 6 Eeigen=-8956.7198035960264 (Hartree) NormRD=4670.5332639512289 SCF= 7 Eeigen=-8918.9548922784234 (Hartree) NormRD=1586.6572599878332 SCF= 8 Eeigen=-8914.2422851653773 (Hartree) NormRD=544.3243821645675 SCF= 9 Eeigen=-8909.9118444463220 (Hartree) NormRD=188.5744024862214 SCF= 10 Eeigen=-8908.5684632919965 (Hartree) NormRD= 65.7963532107543 SCF= 11 Eeigen=-8907.2881142168644 (Hartree) NormRD= 23.0779150490239 SCF= 12 Eeigen=-8906.7350553757187 (Hartree) NormRD= 8.1271374637849 SCF= 13 Eeigen=-8906.2306487857331 (Hartree) NormRD= 2.8702484568468 SCF= 14 Eeigen=-8905.9627360350096 (Hartree) NormRD= 1.0160551198932 SCF= 15 Eeigen=-8905.7443458602684 (Hartree) NormRD= 0.3603023538732 SCF= 16 Eeigen=-8905.6188044649771 (Hartree) NormRD= 0.1280126465959 SCF= 17 Eeigen=-8905.5266714104237 (Hartree) NormRD= 0.0455054923464 SCF= 18 Eeigen=-8905.4723975739325 (Hartree) NormRD= 0.0161902002989 SCF= 19 Eeigen=-8905.4351876646870 (Hartree) NormRD= 0.0057637062932 SCF= 20 Eeigen=-8905.4130959462618 (Hartree) NormRD= 0.0020529302006 SCF= 21 Eeigen=-8905.3986292905847 (Hartree) NormRD= 0.0007314602992 SCF= 22 Eeigen=-8905.3900386510304 (Hartree) NormRD= 0.0002606944915 SCF= 23 Eeigen=-8905.3845853976291 (Hartree) NormRD= 0.0000929278049 SCF= 24 Eeigen=-8905.3813479695618 (Hartree) NormRD= 0.0000331301663 SCF= 25 Eeigen=-8905.3793332722616 (Hartree) NormRD= 0.0000118121607 SCF= 26 Eeigen=-8905.3781392907185 (Hartree) NormRD= 0.0000042117385 SCF= 27 Eeigen=-8905.3774070393792 (Hartree) NormRD= 0.0000015017397 SCF= 28 Eeigen=-8905.3769738725350 (Hartree) NormRD= 0.0000005354650 SCF= 29 Eeigen=-8905.3767110973513 (Hartree) NormRD= 0.0000001909208 SCF= 30 Eeigen=-8905.3765559524381 (Hartree) NormRD= 0.0000000680714 SCF= 31 Eeigen=-8905.3764626316915 (Hartree) NormRD= 0.0000000242691 SCF= 32 Eeigen=-8905.3764076497464 (Hartree) NormRD= 0.0000000086521 SCF= 33 Eeigen=-8905.3763748061756 (Hartree) NormRD= 0.0000000030844 SCF= 34 Eeigen=-8905.3763555003006 (Hartree) NormRD= 0.0000000010995 SCF= 35 Eeigen=-8905.3763440361708 (Hartree) NormRD= 0.0000000003919 SCF= 36 Eeigen=-8905.3763373148649 (Hartree) NormRD= 0.0000000001397 SCF= 37 Eeigen=-8905.3763357590578 (Hartree) NormRD= 0.0000000000990 SCF= 38 Eeigen=-8905.3763355770989 (Hartree) NormRD= 0.0000000000947 SCF= 39 Eeigen=-8905.3763355595020 (Hartree) NormRD= 0.0000000000943 SCF= 40 Eeigen=-8905.3763355514220 (Hartree) NormRD= 0.0000000000941 SCF= 41 Eeigen=-8905.3763355433512 (Hartree) NormRD= 0.0000000000939 SCF= 42 Eeigen=-8905.3763355352457 (Hartree) NormRD= 0.0000000000937 SCF= 43 Eeigen=-8905.3763355271585 (Hartree) NormRD= 0.0000000000935 SCF= 44 Eeigen=-8905.3763355190822 (Hartree) NormRD= 0.0000000000934 SCF= 45 Eeigen=-8905.3763355110241 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2309.5946633693829 n= 2 l= 0 -393.5682867543036 n= 2 l= 1 -347.8210295786060 n= 3 l= 0 -89.1337729132651 n= 3 l= 1 -75.4196267738436 n= 3 l= 2 -58.1388955049477 n= 4 l= 0 -17.6575016852980 n= 4 l= 1 -13.1426424462650 n= 4 l= 2 -7.0257806258470 n= 4 l= 3 -0.2899304731853 n= 5 l= 0 -2.1843097970765 n= 5 l= 1 -1.1319368158859 n= 5 l= 2 -0.0302958973812 n= 6 l= 0 -0.1358844774235 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -8905.3763355110241 Ekin = 15902.9743894027652 EHart = 5727.6167165107900 Exc = -292.1524563884230 Eec = -35875.8213026203375 Etot = Ekin + EHart + Exc + Eec Etot = -14537.3826530952047 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.18233854682907 l mu 0 1 -0.13764874012684 l mu 0 2 0.33164095273385 l mu 0 3 1.06655182641593 l mu 0 4 2.07007723614634 l mu 1 0 -1.13016031874580 l mu 1 1 0.02296323540257 l mu 1 2 0.51904956615563 l mu 1 3 1.29681770803831 l mu 1 4 2.32395245475692 l mu 2 0 -0.02941630488902 l mu 2 1 0.30992426300107 l mu 2 2 0.91032504688011 l mu 2 3 1.76772552628956 l mu 2 4 2.86778815064630 l mu 3 0 -0.27368843659669 l mu 3 1 0.34131970805802 l mu 3 2 0.86636112210889 l mu 3 3 1.63026109309403 l mu 3 4 2.65772650810518 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5