*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ne5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 10 max.ocupied.N 2 total.electron 10.0000 valence.electron 8.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 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 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.30000 local.origin.ratio 3.50000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.06000 pcc.ratio.origin 7.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 5.00000 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=-66.2935106947328 (Hartree) NormRD= 0.0079639098623 SCF= 2 Eeigen=-66.3817050047215 (Hartree) NormRD= 0.0040249903829 SCF= 3 Eeigen=-66.3814902712733 (Hartree) NormRD= 0.0040078765428 SCF= 4 Eeigen=-66.3311717828536 (Hartree) NormRD= 0.0010113258045 SCF= 5 Eeigen=-66.3208241457287 (Hartree) NormRD= 0.0001196115237 SCF= 6 Eeigen=-66.3113778158515 (Hartree) NormRD= 0.0000077215675 SCF= 7 Eeigen=-66.3122033555738 (Hartree) NormRD= 0.0000004196416 SCF= 8 Eeigen=-66.3095455327318 (Hartree) NormRD= 0.0000000673702 SCF= 9 Eeigen=-66.3116817657693 (Hartree) NormRD= 0.0000000526740 SCF= 10 Eeigen=-66.3096750879887 (Hartree) NormRD= 0.0000000442237 SCF= 11 Eeigen=-66.3115463222127 (Hartree) NormRD= 0.0000000389670 SCF= 12 Eeigen=-66.3097932006507 (Hartree) NormRD= 0.0000000341063 SCF= 13 Eeigen=-66.3114338899225 (Hartree) NormRD= 0.0000000298900 SCF= 14 Eeigen=-66.3098980413860 (Hartree) NormRD= 0.0000000261885 SCF= 15 Eeigen=-66.3113356604990 (Hartree) NormRD= 0.0000000244101 SCF= 16 Eeigen=-66.3099272744323 (Hartree) NormRD= 0.0000000219146 SCF= 17 Eeigen=-66.3112397020406 (Hartree) NormRD= 0.0000000191415 SCF= 18 Eeigen=-66.3100102711535 (Hartree) NormRD= 0.0000000167788 SCF= 19 Eeigen=-66.3111609353553 (Hartree) NormRD= 0.0000000147007 SCF= 20 Eeigen=-66.3100838219866 (Hartree) NormRD= 0.0000000128809 SCF= 21 Eeigen=-66.3110920534640 (Hartree) NormRD= 0.0000000112862 SCF= 22 Eeigen=-66.3101482894047 (Hartree) NormRD= 0.0000000098890 SCF= 23 Eeigen=-66.3110317030170 (Hartree) NormRD= 0.0000000086648 SCF= 24 Eeigen=-66.3102047766532 (Hartree) NormRD= 0.0000000075921 SCF= 25 Eeigen=-66.3109788242574 (Hartree) NormRD= 0.0000000066845 SCF= 26 Eeigen=-66.3102525427285 (Hartree) NormRD= 0.0000000058884 SCF= 27 Eeigen=-66.3109342220356 (Hartree) NormRD= 0.0000000051889 SCF= 28 Eeigen=-66.3102943177316 (Hartree) NormRD= 0.0000000045474 SCF= 29 Eeigen=-66.3108933943320 (Hartree) NormRD= 0.0000000039844 SCF= 30 Eeigen=-66.3103326463500 (Hartree) NormRD= 0.0000000034912 SCF= 31 Eeigen=-66.3108575423592 (Hartree) NormRD= 0.0000000030590 SCF= 32 Eeigen=-66.3103662105854 (Hartree) NormRD= 0.0000000026803 SCF= 33 Eeigen=-66.3108261244525 (Hartree) NormRD= 0.0000000023484 SCF= 34 Eeigen=-66.3103956187091 (Hartree) NormRD= 0.0000000020577 SCF= 35 Eeigen=-66.3107985958923 (Hartree) NormRD= 0.0000000018030 SCF= 36 Eeigen=-66.3104213861741 (Hartree) NormRD= 0.0000000015798 SCF= 37 Eeigen=-66.3107744753706 (Hartree) NormRD= 0.0000000013842 SCF= 38 Eeigen=-66.3104439636995 (Hartree) NormRD= 0.0000000012128 SCF= 39 Eeigen=-66.3107533409730 (Hartree) NormRD= 0.0000000010627 SCF= 40 Eeigen=-66.3104637461931 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -30.3571790188027 n= 2 l= 0 -1.3232029528419 n= 2 l= 1 -0.4916166338173 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -66.3104637461931 Ekin = 128.0847840597380 EHart = 65.8873551688391 Exc = -11.7314231731286 Eec = -310.6927700189604 Etot = Ekin + EHart + Exc + Eec Etot = -128.4520539635118 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -1.32187154815474 l mu 0 1 0.19555005364536 l mu 0 2 1.12135589503793 l mu 0 3 2.54213838703478 l mu 0 4 4.40434119241884 l mu 1 0 -0.48821219904752 l mu 1 1 0.38850573910038 l mu 1 2 1.41250339122377 l mu 1 3 2.98185869054876 l mu 1 4 5.04780917331400 l mu 2 0 0.54975123170068 l mu 2 1 1.44474037229293 l mu 2 2 2.75023797588476 l mu 2 3 4.50255350223136 l mu 2 4 6.72923528182471 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5