*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Kr_TM Log.print OFF <<< Calculation type >>> eq.type sch calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 36 max.ocupied.N 4 total.electron 36.0000 valence.electron 8.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 3.200 grid.num 5000 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Simple local.part.vps 1 local.cutoff 2.00000 local.origin.ratio 2.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc OFF pcc.ratio 0.10000 pcc.ratio.origin 6.00000 <<< 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=-2101.0093964029775 (Hartree) NormRD=6271.8174067556192 SCF= 2 Eeigen=-1933.3052837322643 (Hartree) NormRD=6236.9139042857405 SCF= 3 Eeigen=-1932.6859870699943 (Hartree) NormRD=4192.3823044072942 SCF= 4 Eeigen=-1912.5461428540459 (Hartree) NormRD=709.0853550194654 SCF= 5 Eeigen=-1725.3876714036783 (Hartree) NormRD=125.9696587464005 SCF= 6 Eeigen=-1566.3462547735287 (Hartree) NormRD= 19.1078229177202 SCF= 7 Eeigen=-1664.9479570321262 (Hartree) NormRD= 9.8144813890265 SCF= 8 Eeigen=-1577.4127346607174 (Hartree) NormRD= 3.6548450877682 SCF= 9 Eeigen=-1637.8703719316620 (Hartree) NormRD= 1.8994906099144 SCF= 10 Eeigen=-1591.3596640187852 (Hartree) NormRD= 1.0086414137351 SCF= 11 Eeigen=-1624.6298072801724 (Hartree) NormRD= 0.5451684587192 SCF= 12 Eeigen=-1599.3951384861075 (Hartree) NormRD= 0.2969923405164 SCF= 13 Eeigen=-1617.7357431903743 (Hartree) NormRD= 0.1624526289576 SCF= 14 Eeigen=-1603.9567416182008 (Hartree) NormRD= 0.0890588061374 SCF= 15 Eeigen=-1614.0626351051717 (Hartree) NormRD= 0.0488869143731 SCF= 16 Eeigen=-1606.5143884902632 (Hartree) NormRD= 0.0268527101702 SCF= 17 Eeigen=-1612.0779833810889 (Hartree) NormRD= 0.0147593556515 SCF= 18 Eeigen=-1607.9355463987567 (Hartree) NormRD= 0.0081138928136 SCF= 19 Eeigen=-1610.9976718806868 (Hartree) NormRD= 0.0044601932366 SCF= 20 Eeigen=-1608.7219289997449 (Hartree) NormRD= 0.0024476801885 SCF= 21 Eeigen=-1610.4047659539242 (Hartree) NormRD= 0.0013422944434 SCF= 22 Eeigen=-1609.1563456427589 (Hartree) NormRD= 0.0007391362339 SCF= 23 Eeigen=-1610.0820283304909 (Hartree) NormRD= 0.0004069276917 SCF= 24 Eeigen=-1609.3954113915238 (Hartree) NormRD= 0.0002233959621 SCF= 25 Eeigen=-1609.9037733028433 (Hartree) NormRD= 0.0001223611810 SCF= 26 Eeigen=-1609.5272276637136 (Hartree) NormRD= 0.0000668117176 SCF= 27 Eeigen=-1609.8053433326133 (Hartree) NormRD= 0.0000363033144 SCF= 28 Eeigen=-1609.6004293118172 (Hartree) NormRD= 0.0000196141982 SCF= 29 Eeigen=-1609.7508211423526 (Hartree) NormRD= 0.0000104957236 SCF= 30 Eeigen=-1609.6410094613252 (Hartree) NormRD= 0.0000055401340 SCF= 31 Eeigen=-1609.7205701050013 (Hartree) NormRD= 0.0000028687507 SCF= 32 Eeigen=-1609.6635347634067 (Hartree) NormRD= 0.0000014450260 SCF= 33 Eeigen=-1609.7037834490711 (Hartree) NormRD= 0.0000006987437 SCF= 34 Eeigen=-1609.6760373261484 (Hartree) NormRD= 0.0000003702825 SCF= 35 Eeigen=-1609.6973755739875 (Hartree) NormRD= 0.0000002117901 SCF= 36 Eeigen=-1609.6814939314809 (Hartree) NormRD= 0.0000001159141 SCF= 37 Eeigen=-1609.6927036605164 (Hartree) NormRD= 0.0000000625909 SCF= 38 Eeigen=-1609.6842977636438 (Hartree) NormRD= 0.0000000341279 SCF= 39 Eeigen=-1609.6905567994952 (Hartree) NormRD= 0.0000000187948 SCF= 40 Eeigen=-1609.6858914493803 (Hartree) NormRD= 0.0000000103987 SCF= 41 Eeigen=-1609.6893671888711 (Hartree) NormRD= 0.0000000057630 SCF= 42 Eeigen=-1609.6867776510528 (Hartree) NormRD= 0.0000000031965 SCF= 43 Eeigen=-1609.6887068350850 (Hartree) NormRD= 0.0000000017736 SCF= 44 Eeigen=-1609.6872696130206 (Hartree) NormRD= 0.0000000009842 SCF= 45 Eeigen=-1609.6883403187182 (Hartree) NormRD= 0.0000000005462 SCF= 46 Eeigen=-1609.6875552397159 (Hartree) NormRD= 0.0000000002812 SCF= 47 Eeigen=-1609.6878629058560 (Hartree) NormRD= 0.0000000000011 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -510.3344528133581 n= 2 l= 0 -66.3676883501659 n= 2 l= 1 -60.1112624069360 n= 3 l= 0 -9.3138247713968 n= 3 l= 1 -7.1286509000922 n= 3 l= 2 -3.0480730087657 n= 4 l= 0 -0.8168307999800 n= 4 l= 1 -0.3503432510381 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1609.6878629058560 Ekin = 2738.6864152909907 EHart = 1174.5257454601428 Exc = -91.9528239250080 Eec = -6575.5940568555434 Etot = Ekin + EHart + Exc + Eec Etot = -2754.3347200294179 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** L=0, dif of log deris for all electrons = 1.6647609898 L=0, dif of log deris for semi local = 0.0124005429 L=1, dif of log deris for all electrons = 0.3786619769 L=1, dif of log deris for semi local = 0.0000000000