*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Se5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 34 max.ocupied.N 4 total.electron 34.0000 valence.electron 16.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 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 0.60000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.30000 local.origin.ratio 4.10000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 1.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.04000 pcc.ratio.origin 5.00000 <<< 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 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-1802.8281711909217 (Hartree) NormRD=4831.9880347582111 SCF= 2 Eeigen=-1720.4833982934613 (Hartree) NormRD=5285.2900248388569 SCF= 3 Eeigen=-1720.5477749013039 (Hartree) NormRD=5274.3253640825787 SCF= 4 Eeigen=-1700.2417767068637 (Hartree) NormRD=1257.5530008693263 SCF= 5 Eeigen=-1402.0915850365784 (Hartree) NormRD=185.5068477242247 SCF= 6 Eeigen=-1448.4555618829907 (Hartree) NormRD= 32.0495384464452 SCF= 7 Eeigen=-1410.9896048482224 (Hartree) NormRD= 4.3572083151742 SCF= 8 Eeigen=-1419.6833017148567 (Hartree) NormRD= 0.7135418895589 SCF= 9 Eeigen=-1414.9203517347448 (Hartree) NormRD= 0.1001959670300 SCF= 10 Eeigen=-1416.0360353592507 (Hartree) NormRD= 0.0165932550082 SCF= 11 Eeigen=-1415.3849218929581 (Hartree) NormRD= 0.0023709815342 SCF= 12 Eeigen=-1415.5185408012089 (Hartree) NormRD= 0.0003923247033 SCF= 13 Eeigen=-1415.4289562096760 (Hartree) NormRD= 0.0000568212095 SCF= 14 Eeigen=-1415.4443162342691 (Hartree) NormRD= 0.0000093370507 SCF= 15 Eeigen=-1415.4321783859000 (Hartree) NormRD= 0.0000013650488 SCF= 16 Eeigen=-1415.4335868233907 (Hartree) NormRD= 0.0000002214739 SCF= 17 Eeigen=-1415.4319924339570 (Hartree) NormRD= 0.0000000341714 SCF= 18 Eeigen=-1415.4323934721244 (Hartree) NormRD= 0.0000000056529 SCF= 19 Eeigen=-1415.4320648715793 (Hartree) NormRD= 0.0000000008224 SCF= 20 Eeigen=-1415.4321149903944 (Hartree) NormRD= 0.0000000001350 SCF= 21 Eeigen=-1415.4320779618185 (Hartree) NormRD= 0.0000000003420 SCF= 22 Eeigen=-1415.4320492666373 (Hartree) NormRD= 0.0000000002698 SCF= 23 Eeigen=-1415.4320409601473 (Hartree) NormRD= 0.0000000002501 SCF= 24 Eeigen=-1415.4320388371380 (Hartree) NormRD= 0.0000000002452 SCF= 25 Eeigen=-1415.4320383137342 (Hartree) NormRD= 0.0000000002439 SCF= 26 Eeigen=-1415.4320379742958 (Hartree) NormRD= 0.0000000002432 SCF= 27 Eeigen=-1415.4320376356420 (Hartree) NormRD= 0.0000000002424 SCF= 28 Eeigen=-1415.4320372977686 (Hartree) NormRD= 0.0000000002416 SCF= 29 Eeigen=-1415.4320369606764 (Hartree) NormRD= 0.0000000002408 SCF= 30 Eeigen=-1415.4320366243585 (Hartree) NormRD= 0.0000000002400 SCF= 31 Eeigen=-1415.4320362888272 (Hartree) NormRD= 0.0000000002393 SCF= 32 Eeigen=-1415.4320359540607 (Hartree) NormRD= 0.0000000002385 SCF= 33 Eeigen=-1415.4320356200667 (Hartree) NormRD= 0.0000000002377 SCF= 34 Eeigen=-1415.4320352868415 (Hartree) NormRD= 0.0000000002370 SCF= 35 Eeigen=-1415.4320349543816 (Hartree) NormRD= 0.0000000002362 SCF= 36 Eeigen=-1415.4320346226957 (Hartree) NormRD= 0.0000000002355 SCF= 37 Eeigen=-1415.4320342917822 (Hartree) NormRD= 0.0000000002347 SCF= 38 Eeigen=-1415.4320339616254 (Hartree) NormRD= 0.0000000002340 SCF= 39 Eeigen=-1415.4320336322273 (Hartree) NormRD= 0.0000000002332 SCF= 40 Eeigen=-1415.4320333035901 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -458.6572315709332 n= 2 l= 0 -58.8989269431957 n= 2 l= 1 -51.8606471809287 n= 3 l= 0 -7.7238489297562 n= 3 l= 1 -5.5412545077383 n= 3 l= 2 -1.8619059372986 n= 4 l= 0 -0.5746370867875 n= 4 l= 1 -0.1730686843144 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1415.4320333035901 Ekin = 2477.3478035085195 EHart = 1040.5292542894949 Exc = -84.8034539275324 Eec = -5861.4906787786103 Etot = Ekin + EHart + Exc + Eec Etot = -2428.4170749081281 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.57241610904949 l mu 0 1 0.40259165618077 l mu 0 2 1.65112849789214 l mu 0 3 3.31395209446774 l mu 0 4 5.18849266003448 l mu 1 0 -0.17032548276567 l mu 1 1 0.64974914448258 l mu 1 2 1.90456636926875 l mu 1 3 3.39669954627650 l mu 1 4 5.13078400346361 l mu 2 0 -1.85477971742082 l mu 2 1 0.37277740874217 l mu 2 2 1.33473713126828 l mu 2 3 2.90754006556820 l mu 2 4 5.03136811147522 l mu 3 0 0.75152245017421 l mu 3 1 1.74408024391236 l mu 3 2 3.12102278430752 l mu 3 3 4.91225645089872 l mu 3 4 7.13349951336953 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5