*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ru6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 44 max.ocupied.N 5 total.electron 44.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.079 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 1.30000 local.origin.ratio 3.00000 log.deri.RadF.calc ON log.deri.MinE -3.00000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 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=-3738.7433338917813 (Hartree) NormRD=16551.9229486158838 SCF= 2 Eeigen=-3157.0820658169819 (Hartree) NormRD=15648.9502101181479 SCF= 3 Eeigen=-3124.7653296988078 (Hartree) NormRD=15345.5685038161337 SCF= 4 Eeigen=-3147.0032656721505 (Hartree) NormRD=5218.7587590359544 SCF= 5 Eeigen=-2873.8823017796540 (Hartree) NormRD=1597.5011418742581 SCF= 6 Eeigen=-2793.6595202747526 (Hartree) NormRD=552.0391810921323 SCF= 7 Eeigen=-2746.1630999026947 (Hartree) NormRD=190.1265233943549 SCF= 8 Eeigen=-2731.6605058983864 (Hartree) NormRD= 65.6272437579253 SCF= 9 Eeigen=-2726.3744639690426 (Hartree) NormRD= 22.6752686150324 SCF= 10 Eeigen=-2723.3578326688857 (Hartree) NormRD= 7.8702402531324 SCF= 11 Eeigen=-2721.4482925050793 (Hartree) NormRD= 2.7427009357678 SCF= 12 Eeigen=-2720.2562136485831 (Hartree) NormRD= 0.9590267231225 SCF= 13 Eeigen=-2719.5233038219972 (Hartree) NormRD= 0.3362365723482 SCF= 14 Eeigen=-2719.0769148927220 (Hartree) NormRD= 0.1181587205857 SCF= 15 Eeigen=-2718.8076045404637 (Hartree) NormRD= 0.0416042918046 SCF= 16 Eeigen=-2718.6457450288840 (Hartree) NormRD= 0.0146741464696 SCF= 17 Eeigen=-2718.5485572656203 (Hartree) NormRD= 0.0051827983854 SCF= 18 Eeigen=-2718.4906628108770 (Hartree) NormRD= 0.0018327190595 SCF= 19 Eeigen=-2718.4561636409758 (Hartree) NormRD= 0.0006487336097 SCF= 20 Eeigen=-2718.4356242045333 (Hartree) NormRD= 0.0002298292219 SCF= 21 Eeigen=-2718.4234247830659 (Hartree) NormRD= 0.0000814795838 SCF= 22 Eeigen=-2718.4161541990384 (Hartree) NormRD= 0.0000289031422 SCF= 23 Eeigen=-2718.4118509917312 (Hartree) NormRD= 0.0000102576366 SCF= 24 Eeigen=-2718.4092960404973 (Hartree) NormRD= 0.0000036417842 SCF= 25 Eeigen=-2718.4077807048429 (Hartree) NormRD= 0.0000012933360 SCF= 26 Eeigen=-2718.4068823919147 (Hartree) NormRD= 0.0000004594194 SCF= 27 Eeigen=-2718.4063501447431 (Hartree) NormRD= 0.0000001632351 SCF= 28 Eeigen=-2718.4060562294057 (Hartree) NormRD= 0.0000000580013 SCF= 29 Eeigen=-2718.4058709916162 (Hartree) NormRD= 0.0000000206095 SCF= 30 Eeigen=-2718.4057380165382 (Hartree) NormRD= 0.0000000073221 SCF= 31 Eeigen=-2718.4056742386597 (Hartree) NormRD= 0.0000000026025 SCF= 32 Eeigen=-2718.4056351407858 (Hartree) NormRD= 0.0000000009250 SCF= 33 Eeigen=-2718.4056120621608 (Hartree) NormRD= 0.0000000003287 SCF= 34 Eeigen=-2718.4055994268083 (Hartree) NormRD= 0.0000000001290 SCF= 35 Eeigen=-2718.4055968456059 (Hartree) NormRD= 0.0000000000993 SCF= 36 Eeigen=-2718.4055965541143 (Hartree) NormRD= 0.0000000000961 SCF= 37 Eeigen=-2718.4055965256384 (Hartree) NormRD= 0.0000000000958 SCF= 38 Eeigen=-2718.4055965073831 (Hartree) NormRD= 0.0000000000956 SCF= 39 Eeigen=-2718.4055964891609 (Hartree) NormRD= 0.0000000000955 SCF= 40 Eeigen=-2718.4055964709428 (Hartree) NormRD= 0.0000000000953 SCF= 41 Eeigen=-2718.4055964527738 (Hartree) NormRD= 0.0000000000951 SCF= 42 Eeigen=-2718.4055964345794 (Hartree) NormRD= 0.0000000000949 SCF= 43 Eeigen=-2718.4055964164190 (Hartree) NormRD= 0.0000000000947 SCF= 44 Eeigen=-2718.4055963982833 (Hartree) NormRD= 0.0000000000945 SCF= 45 Eeigen=-2718.4055963801675 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -804.3997221967168 n= 2 l= 0 -115.6901783323121 n= 2 l= 1 -103.7552284106699 n= 3 l= 0 -20.3075197864657 n= 3 l= 1 -16.4104734106163 n= 3 l= 2 -9.9862153867779 n= 4 l= 0 -2.7564040617979 n= 4 l= 1 -1.6719001359439 n= 4 l= 2 -0.1567152395345 n= 5 l= 0 -0.1131753376811 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2718.4055963801675 Ekin = 4684.8104248900618 EHart = 1851.5021031810429 Exc = -129.1136981315668 Eec = -10935.0489315825835 Etot = Ekin + EHart + Exc + Eec Etot = -4527.8501016430455 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.75454061774968 l mu 0 1 -0.11789693885560 l mu 0 2 0.51107906724584 l mu 0 3 1.51505598910718 l mu 0 4 2.87130982596306 l mu 1 0 -1.66891249345112 l mu 1 1 0.06745175841444 l mu 1 2 0.72621999719785 l mu 1 3 1.78153297227788 l mu 1 4 3.18765794408887 l mu 2 0 -0.15458382112738 l mu 2 1 0.37569777449397 l mu 2 2 1.15687065437950 l mu 2 3 2.28552627691538 l mu 2 4 3.74714824351415 l mu 3 0 0.50063694059436 l mu 3 1 1.11935515709980 l mu 3 2 1.92325019410398 l mu 3 3 3.02575665312179 l mu 3 4 4.47055375353921 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5