*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Nd8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 60 max.ocupied.N 6 total.electron 60.0000 valence.electron 14.0000 <<< 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.50000 local.origin.ratio 4.00000 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 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-6503.9119122728134 (Hartree) NormRD=61800.3258596482628 SCF= 2 Eeigen=-6475.2964168538583 (Hartree) NormRD=62232.5932367360001 SCF= 3 Eeigen=-6476.0859657385618 (Hartree) NormRD=62100.2899942311269 SCF= 4 Eeigen=-6698.2729937055874 (Hartree) NormRD=21276.5880032057576 SCF= 5 Eeigen=-6738.5309532286865 (Hartree) NormRD=6708.7849148054083 SCF= 6 Eeigen=-6319.8996464902038 (Hartree) NormRD=2424.0923017134928 SCF= 7 Eeigen=-6015.3173818529376 (Hartree) NormRD=752.3912461861444 SCF= 8 Eeigen=-6001.2669850141465 (Hartree) NormRD=263.1167861061726 SCF= 9 Eeigen=-5973.1989970197392 (Hartree) NormRD= 92.2910472429756 SCF= 10 Eeigen=-5961.1613493476443 (Hartree) NormRD= 32.5488285949195 SCF= 11 Eeigen=-5954.2814502212059 (Hartree) NormRD= 11.4564832767475 SCF= 12 Eeigen=-5950.8584552748762 (Hartree) NormRD= 4.0353110354367 SCF= 13 Eeigen=-5948.9634180236571 (Hartree) NormRD= 1.4226748648357 SCF= 14 Eeigen=-5947.9491745050345 (Hartree) NormRD= 0.5019591178456 SCF= 15 Eeigen=-5947.3925235966008 (Hartree) NormRD= 0.1773100366310 SCF= 16 Eeigen=-5947.0889606232140 (Hartree) NormRD= 0.0626535432836 SCF= 17 Eeigen=-5946.9208922201042 (Hartree) NormRD= 0.0221543073994 SCF= 18 Eeigen=-5946.8278735892000 (Hartree) NormRD= 0.0078401381586 SCF= 19 Eeigen=-5946.7754481728070 (Hartree) NormRD= 0.0027757519942 SCF= 20 Eeigen=-5946.7463003599387 (Hartree) NormRD= 0.0009832873011 SCF= 21 Eeigen=-5946.7298768223118 (Hartree) NormRD= 0.0003485039521 SCF= 22 Eeigen=-5946.7206297133562 (Hartree) NormRD= 0.0001235789784 SCF= 23 Eeigen=-5946.7153911759915 (Hartree) NormRD= 0.0000438402639 SCF= 24 Eeigen=-5946.7124195466922 (Hartree) NormRD= 0.0000155587732 SCF= 25 Eeigen=-5946.7107292742767 (Hartree) NormRD= 0.0000055237481 SCF= 26 Eeigen=-5946.7097666705677 (Hartree) NormRD= 0.0000019616968 SCF= 27 Eeigen=-5946.7092179117890 (Hartree) NormRD= 0.0000006968726 SCF= 28 Eeigen=-5946.7089049984052 (Hartree) NormRD= 0.0000002476186 SCF= 29 Eeigen=-5946.7087265102155 (Hartree) NormRD= 0.0000000880050 SCF= 30 Eeigen=-5946.7086250292768 (Hartree) NormRD= 0.0000000312833 SCF= 31 Eeigen=-5946.7085672147068 (Hartree) NormRD= 0.0000000111221 SCF= 32 Eeigen=-5946.7085344281986 (Hartree) NormRD= 0.0000000039548 SCF= 33 Eeigen=-5946.7085158659638 (Hartree) NormRD= 0.0000000014064 SCF= 34 Eeigen=-5946.7085053995415 (Hartree) NormRD= 0.0000000005002 SCF= 35 Eeigen=-5946.7084995226633 (Hartree) NormRD= 0.0000000001779 SCF= 36 Eeigen=-5946.7084978813491 (Hartree) NormRD= 0.0000000001133 SCF= 37 Eeigen=-5946.7084976543938 (Hartree) NormRD= 0.0000000001053 SCF= 38 Eeigen=-5946.7084976296737 (Hartree) NormRD= 0.0000000001045 SCF= 39 Eeigen=-5946.7084976236356 (Hartree) NormRD= 0.0000000001043 SCF= 40 Eeigen=-5946.7084976175047 (Hartree) NormRD= 0.0000000001041 SCF= 41 Eeigen=-5946.7084976114184 (Hartree) NormRD= 0.0000000001038 SCF= 42 Eeigen=-5946.7084976053284 (Hartree) NormRD= 0.0000000001036 SCF= 43 Eeigen=-5946.7084975992975 (Hartree) NormRD= 0.0000000001034 SCF= 44 Eeigen=-5946.7084975932175 (Hartree) NormRD= 0.0000000001032 SCF= 45 Eeigen=-5946.7084975871812 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1588.9054680207310 n= 2 l= 0 -257.2019069338197 n= 2 l= 1 -230.5163299131633 n= 3 l= 0 -55.7569659095517 n= 3 l= 1 -47.3736698413305 n= 3 l= 2 -35.3141707883749 n= 4 l= 0 -11.0380878062563 n= 4 l= 1 -8.2897425590393 n= 4 l= 2 -4.2701374363146 n= 4 l= 3 -0.0291813843326 n= 5 l= 0 -1.4548778216585 n= 5 l= 1 -0.7915967657661 n= 6 l= 0 -0.1030211715631 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5946.7084975871812 Ekin = 10247.7521431802197 EHart = 3738.3344336887831 Exc = -215.7425822773786 Eec = -23384.8893623846379 Etot = Ekin + EHart + Exc + Eec Etot = -9614.5453677930145 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.45291896873981 l mu 0 1 -0.10356956495544 l mu 0 2 0.26707747459216 l mu 0 3 0.84563338958219 l mu 0 4 1.63019921518774 l mu 1 0 -0.78950431382661 l mu 1 1 0.01150705687646 l mu 1 2 0.40753871276802 l mu 1 3 1.02181219070987 l mu 1 4 1.83415532573992 l mu 2 0 -0.04805456102077 l mu 2 1 0.22603320596846 l mu 2 2 0.69584372561635 l mu 2 3 1.36192952713818 l mu 2 4 2.21126734238640 l mu 3 0 -0.01927556255629 l mu 3 1 0.24678878160488 l mu 3 2 0.64899121834075 l mu 3 3 1.22878134503411 l mu 3 4 2.00519538979174 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5