*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Br_TM Log.print OFF <<< Calculation type >>> calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 35 max.ocupied.N 4 total.electron 35.0000 valence.electron 7.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.000 grid.num 6000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.50000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.type Polynomial local.part.vps 2 local.cutoff 1.84000 local.origin.ratio 2.00000 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.20000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-1931.2534423020411 (Hartree) NormRD=5099.0299559657269 SCF= 2 Eeigen=-1811.7402833022823 (Hartree) NormRD=5561.4534618336738 SCF= 3 Eeigen=-1811.8280841229844 (Hartree) NormRD=5549.8161656643952 SCF= 4 Eeigen=-1792.0507386870379 (Hartree) NormRD=1292.7022721677147 SCF= 5 Eeigen=-1513.6009708526908 (Hartree) NormRD=309.7427428353723 SCF= 6 Eeigen=-1513.0795318778723 (Hartree) NormRD= 69.1305633244336 SCF= 7 Eeigen=-1505.8998660308200 (Hartree) NormRD= 15.9480588734969 SCF= 8 Eeigen=-1503.5501527423362 (Hartree) NormRD= 3.7353717875636 SCF= 9 Eeigen=-1502.6047649976958 (Hartree) NormRD= 0.8850739294535 SCF= 10 Eeigen=-1502.1434517035443 (Hartree) NormRD= 0.2115770575537 SCF= 11 Eeigen=-1501.8983063318290 (Hartree) NormRD= 0.0509434603278 SCF= 12 Eeigen=-1501.7678809606928 (Hartree) NormRD= 0.0123365253321 SCF= 13 Eeigen=-1501.6991710056241 (Hartree) NormRD= 0.0030006595166 SCF= 14 Eeigen=-1501.6634688205017 (Hartree) NormRD= 0.0007323277592 SCF= 15 Eeigen=-1501.6453030019113 (Hartree) NormRD= 0.0001791712720 SCF= 16 Eeigen=-1501.6359490686009 (Hartree) NormRD= 0.0000439127695 SCF= 17 Eeigen=-1501.6312289792841 (Hartree) NormRD= 0.0000107762995 SCF= 18 Eeigen=-1501.6288568535770 (Hartree) NormRD= 0.0000026468036 SCF= 19 Eeigen=-1501.6276719496982 (Hartree) NormRD= 0.0000006504567 SCF= 20 Eeigen=-1501.6270828006009 (Hartree) NormRD= 0.0000001599056 SCF= 21 Eeigen=-1501.6267911020195 (Hartree) NormRD= 0.0000000393178 SCF= 22 Eeigen=-1501.6266472232580 (Hartree) NormRD= 0.0000000096682 SCF= 23 Eeigen=-1501.6265765052385 (Hartree) NormRD= 0.0000000023774 SCF= 24 Eeigen=-1501.6265418620519 (Hartree) NormRD= 0.0000000005846 SCF= 25 Eeigen=-1501.6265249455889 (Hartree) NormRD= 0.0000000001437 SCF= 26 Eeigen=-1501.6265201320516 (Hartree) NormRD= 0.0000000000715 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -480.4181584854000 n= 2 l= 0 -61.7698233013220 n= 2 l= 1 -55.7504031255557 n= 3 l= 0 -8.4077021855481 n= 3 l= 1 -6.3302922919823 n= 3 l= 2 -2.5023619948261 n= 4 l= 0 -0.7177962945626 n= 4 l= 1 -0.2983534289794 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1501.6265201320516 Ekin = 2560.4472036640827 EHart = 1100.5847013174939 Exc = -87.7743243493220 Eec = -6146.9559431489715 Etot = Ekin + EHart + Exc + Eec Etot = -2573.6983625167168 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** num.projector 2