*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ru7.5 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 2.251 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 7.50000 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=-3738.7678428438098 (Hartree) NormRD=16560.7015029931972 SCF= 2 Eeigen=-3157.1237915396359 (Hartree) NormRD=15648.4491689729148 SCF= 3 Eeigen=-3124.8580786798084 (Hartree) NormRD=15351.2009979603517 SCF= 4 Eeigen=-3147.7216130066149 (Hartree) NormRD=5220.0328381591617 SCF= 5 Eeigen=-2873.7074684045983 (Hartree) NormRD=1598.1497643781131 SCF= 6 Eeigen=-2793.8277957361074 (Hartree) NormRD=552.2700572648137 SCF= 7 Eeigen=-2745.8975488408691 (Hartree) NormRD=190.4246323890910 SCF= 8 Eeigen=-2731.8379329923760 (Hartree) NormRD= 65.5910558527421 SCF= 9 Eeigen=-2726.8690998389620 (Hartree) NormRD= 22.6541926169018 SCF= 10 Eeigen=-2724.1640753259180 (Hartree) NormRD= 7.8595582111423 SCF= 11 Eeigen=-2722.4892808143300 (Hartree) NormRD= 2.7380860872861 SCF= 12 Eeigen=-2721.4585131687659 (Hartree) NormRD= 0.9571496936940 SCF= 13 Eeigen=-2720.8309788868178 (Hartree) NormRD= 0.3355042312739 SCF= 14 Eeigen=-2720.4529040505263 (Hartree) NormRD= 0.1179049415492 SCF= 15 Eeigen=-2720.2272510042758 (Hartree) NormRD= 0.0415085324359 SCF= 16 Eeigen=-2720.0930804637464 (Hartree) NormRD= 0.0146372809090 SCF= 17 Eeigen=-2720.0137084723542 (Hartree) NormRD= 0.0051689855410 SCF= 18 Eeigen=-2719.9669196789660 (Hartree) NormRD= 0.0018275862081 SCF= 19 Eeigen=-2719.9394142670467 (Hartree) NormRD= 0.0006468397080 SCF= 20 Eeigen=-2719.9232373779237 (Hartree) NormRD= 0.0002291345485 SCF= 21 Eeigen=-2719.9137362676279 (Hartree) NormRD= 0.0000812263990 SCF= 22 Eeigen=-2719.9081609215050 (Hartree) NormRD= 0.0000288113337 SCF= 23 Eeigen=-2719.9048904582155 (Hartree) NormRD= 0.0000102244936 SCF= 24 Eeigen=-2719.9029737589972 (Hartree) NormRD= 0.0000036298791 SCF= 25 Eeigen=-2719.9018512124030 (Hartree) NormRD= 0.0000012890794 SCF= 26 Eeigen=-2719.9011942967186 (Hartree) NormRD= 0.0000004579042 SCF= 27 Eeigen=-2719.9008101979584 (Hartree) NormRD= 0.0000001626899 SCF= 28 Eeigen=-2719.9005847495046 (Hartree) NormRD= 0.0000000578073 SCF= 29 Eeigen=-2719.9004548125727 (Hartree) NormRD= 0.0000000205432 SCF= 30 Eeigen=-2719.9003784413953 (Hartree) NormRD= 0.0000000073009 SCF= 31 Eeigen=-2719.9003340777144 (Hartree) NormRD= 0.0000000025948 SCF= 32 Eeigen=-2719.9003082790546 (Hartree) NormRD= 0.0000000009222 SCF= 33 Eeigen=-2719.9002933065549 (Hartree) NormRD= 0.0000000003278 SCF= 34 Eeigen=-2719.9002853049583 (Hartree) NormRD= 0.0000000001291 SCF= 35 Eeigen=-2719.9002837019252 (Hartree) NormRD= 0.0000000000995 SCF= 36 Eeigen=-2719.9002835214110 (Hartree) NormRD= 0.0000000000964 SCF= 37 Eeigen=-2719.9002835037636 (Hartree) NormRD= 0.0000000000961 SCF= 38 Eeigen=-2719.9002834923808 (Hartree) NormRD= 0.0000000000959 SCF= 39 Eeigen=-2719.9002834810444 (Hartree) NormRD= 0.0000000000957 SCF= 40 Eeigen=-2719.9002834697235 (Hartree) NormRD= 0.0000000000955 SCF= 41 Eeigen=-2719.9002834583921 (Hartree) NormRD= 0.0000000000953 SCF= 42 Eeigen=-2719.9002834470898 (Hartree) NormRD= 0.0000000000951 SCF= 43 Eeigen=-2719.9002834357975 (Hartree) NormRD= 0.0000000000949 SCF= 44 Eeigen=-2719.9002834245057 (Hartree) NormRD= 0.0000000000947 SCF= 45 Eeigen=-2719.9002834132398 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -804.4426717299148 n= 2 l= 0 -115.7262107654077 n= 2 l= 1 -103.7908846007753 n= 3 l= 0 -20.3417731167040 n= 3 l= 1 -16.4452548611360 n= 3 l= 2 -10.0200865029893 n= 4 l= 0 -2.7891605059878 n= 4 l= 1 -1.7043176953982 n= 4 l= 2 -0.1863772939981 n= 5 l= 0 -0.1524021454749 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2719.9002834132398 Ekin = 4684.5976557814365 EHart = 1850.0931966511694 Exc = -129.0723431786010 Eec = -10933.5668204559770 Etot = Ekin + EHart + Exc + Eec Etot = -4527.9483112019725 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.78726681956357 l mu 0 1 -0.15644487054543 l mu 0 2 0.23325720670181 l mu 0 3 0.82223771499804 l mu 0 4 1.64502288473135 l mu 1 0 -1.70127109439540 l mu 1 1 -0.00199908462538 l mu 1 2 0.37762285076380 l mu 1 3 1.00295603129299 l mu 1 4 1.85788053627051 l mu 2 0 -0.18424801818961 l mu 2 1 0.20657257140855 l mu 2 2 0.67234750018204 l mu 2 3 1.35968300147076 l mu 2 4 2.25865644342983 l mu 3 0 0.32321861039766 l mu 3 1 0.74745445406048 l mu 3 2 1.28851892540401 l mu 3 3 1.97577082741188 l mu 3 4 2.85781840534909 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5