*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mn5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 25 max.ocupied.N 4 total.electron 25.0000 valence.electron 15.0000 <<< 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 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< 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 3.30000 log.deri.RadF.calc ON log.deri.MinE -2.40000 log.deri.MaxE 2.40000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.03000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-690.6167292997138 (Hartree) NormRD= 3.2275475496562 SCF= 2 Eeigen=-689.7321822487642 (Hartree) NormRD= 3.0195475954185 SCF= 3 Eeigen=-689.5042628483260 (Hartree) NormRD= 2.9189014796578 SCF= 4 Eeigen=-687.1287238680684 (Hartree) NormRD= 1.4697700066708 SCF= 5 Eeigen=-711.5750583377375 (Hartree) NormRD= 3.5469425683954 SCF= 6 Eeigen=-697.0221106711089 (Hartree) NormRD= 0.6271919517770 SCF= 7 Eeigen=-688.6423175688512 (Hartree) NormRD= 0.1185439475217 SCF= 8 Eeigen=-684.0178757566829 (Hartree) NormRD= 0.0235650316874 SCF= 9 Eeigen=-682.4453587429796 (Hartree) NormRD= 0.0099560681166 SCF= 10 Eeigen=-682.1183706959813 (Hartree) NormRD= 0.0008568907362 SCF= 11 Eeigen=-681.9697768849408 (Hartree) NormRD= 0.0000617595974 SCF= 12 Eeigen=-681.9665559266642 (Hartree) NormRD= 0.0000050392230 SCF= 13 Eeigen=-681.9349412008822 (Hartree) NormRD= 0.0000010144690 SCF= 14 Eeigen=-681.9559151118621 (Hartree) NormRD= 0.0000006955324 SCF= 15 Eeigen=-681.9346853556315 (Hartree) NormRD= 0.0000005940280 SCF= 16 Eeigen=-681.9543071634179 (Hartree) NormRD= 0.0000005008466 SCF= 17 Eeigen=-681.9362017796291 (Hartree) NormRD= 0.0000004237734 SCF= 18 Eeigen=-681.9528862465065 (Hartree) NormRD= 0.0000003613486 SCF= 19 Eeigen=-681.9374910280168 (Hartree) NormRD= 0.0000003070912 SCF= 20 Eeigen=-681.9516865115985 (Hartree) NormRD= 0.0000002680606 SCF= 21 Eeigen=-681.9384462265684 (Hartree) NormRD= 0.0000002274201 SCF= 22 Eeigen=-681.9506657106972 (Hartree) NormRD= 0.0000001935319 SCF= 23 Eeigen=-681.9393992821219 (Hartree) NormRD= 0.0000001645791 SCF= 24 Eeigen=-681.9497910851699 (Hartree) NormRD= 0.0000001400099 SCF= 25 Eeigen=-681.9402051541321 (Hartree) NormRD= 0.0000001191050 SCF= 26 Eeigen=-681.9490449381178 (Hartree) NormRD= 0.0000001013263 SCF= 27 Eeigen=-681.9408898162413 (Hartree) NormRD= 0.0000000862305 SCF= 28 Eeigen=-681.9484127474709 (Hartree) NormRD= 0.0000000733854 SCF= 29 Eeigen=-681.9414725196496 (Hartree) NormRD= 0.0000000624312 SCF= 30 Eeigen=-681.9478724571926 (Hartree) NormRD= 0.0000000531181 SCF= 31 Eeigen=-681.9419674884942 (Hartree) NormRD= 0.0000000451929 SCF= 32 Eeigen=-681.9474125762986 (Hartree) NormRD= 0.0000000384340 SCF= 33 Eeigen=-681.9423908621977 (Hartree) NormRD= 0.0000000326873 SCF= 34 Eeigen=-681.9470218833892 (Hartree) NormRD= 0.0000000278162 SCF= 35 Eeigen=-681.9427484463793 (Hartree) NormRD= 0.0000000236690 SCF= 36 Eeigen=-681.9466889814086 (Hartree) NormRD= 0.0000000201289 SCF= 37 Eeigen=-681.9430548112309 (Hartree) NormRD= 0.0000000171192 SCF= 38 Eeigen=-681.9464062376234 (Hartree) NormRD= 0.0000000145712 SCF= 39 Eeigen=-681.9433129240559 (Hartree) NormRD= 0.0000000124116 SCF= 40 Eeigen=-681.9461677112586 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -235.4436577519706 n= 2 l= 0 -27.1633602175492 n= 2 l= 1 -23.0531270507253 n= 3 l= 0 -3.0305829863450 n= 3 l= 1 -1.9052913067926 n= 3 l= 2 -0.1540187425166 n= 4 l= 0 -0.0751809709193 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -681.9461677112586 Ekin = 1166.5677539412820 EHart = 490.4365608304365 Exc = -49.8724193668387 Eec = -2763.3743783781324 Etot = Ekin + EHart + Exc + Eec Etot = -1156.2424829732527 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.02878918816691 l mu 0 1 -0.09291543580737 l mu 0 2 0.79968255856407 l mu 0 3 2.20579788804415 l mu 0 4 4.05885291903980 l mu 1 0 -1.90163895889047 l mu 1 1 0.13776975682318 l mu 1 2 1.08730120483739 l mu 1 3 2.58856457112272 l mu 1 4 4.58222964819525 l mu 2 0 -0.14963662283494 l mu 2 1 0.52051510012526 l mu 2 2 1.58936300945908 l mu 2 3 3.17592567289188 l mu 2 4 5.28240213900864 l mu 3 0 0.76694257561244 l mu 3 1 1.80737047526777 l mu 3 2 3.21565449137958 l mu 3 3 5.03579182760408 l mu 3 4 7.30028935850848 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5