*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name He5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 2 max.ocupied.N 1 total.electron 2.0000 valence.electron 2.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 grid.num 10000 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 3 local.type Polynomial local.part.vps 2 local.cutoff 0.90000 local.origin.ratio 4.30000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 3.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc OFF pcc.ratio 0.05000 pcc.ratio.origin 6.00000 <<< 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= -1.0732349816657 (Hartree) NormRD= 0.0000058862434 SCF= 2 Eeigen= -1.1415551134901 (Hartree) NormRD= 0.0000045359548 SCF= 3 Eeigen= -1.1415279169116 (Hartree) NormRD= 0.0000044735776 SCF= 4 Eeigen= -1.1395609493482 (Hartree) NormRD= 0.0000011360676 SCF= 5 Eeigen= -1.1380162714681 (Hartree) NormRD= 0.0000001452096 SCF= 6 Eeigen= -1.1372133729005 (Hartree) NormRD= 0.0000000263924 SCF= 7 Eeigen= -1.1368322994006 (Hartree) NormRD= 0.0000000078965 SCF= 8 Eeigen= -1.1366829450539 (Hartree) NormRD= 0.0000000006441 SCF= 9 Eeigen= -1.1366653103019 (Hartree) NormRD= 0.0000000000118 SCF= 10 Eeigen= -1.1366615911890 (Hartree) NormRD= 0.0000000000033 SCF= 11 Eeigen= -1.1366615720942 (Hartree) NormRD= 0.0000000000033 SCF= 12 Eeigen= -1.1366615689730 (Hartree) NormRD= 0.0000000000033 SCF= 13 Eeigen= -1.1366615658551 (Hartree) NormRD= 0.0000000000033 SCF= 14 Eeigen= -1.1366615627406 (Hartree) NormRD= 0.0000000000033 SCF= 15 Eeigen= -1.1366615596293 (Hartree) NormRD= 0.0000000000033 SCF= 16 Eeigen= -1.1366615565214 (Hartree) NormRD= 0.0000000000033 SCF= 17 Eeigen= -1.1366615534167 (Hartree) NormRD= 0.0000000000033 SCF= 18 Eeigen= -1.1366615503153 (Hartree) NormRD= 0.0000000000033 SCF= 19 Eeigen= -1.1366615472172 (Hartree) NormRD= 0.0000000000033 SCF= 20 Eeigen= -1.1366615441224 (Hartree) NormRD= 0.0000000000032 SCF= 21 Eeigen= -1.1366615410309 (Hartree) NormRD= 0.0000000000032 SCF= 22 Eeigen= -1.1366615379426 (Hartree) NormRD= 0.0000000000032 SCF= 23 Eeigen= -1.1366615348576 (Hartree) NormRD= 0.0000000000032 SCF= 24 Eeigen= -1.1366615317759 (Hartree) NormRD= 0.0000000000032 SCF= 25 Eeigen= -1.1366615286974 (Hartree) NormRD= 0.0000000000032 SCF= 26 Eeigen= -1.1366615256222 (Hartree) NormRD= 0.0000000000032 SCF= 27 Eeigen= -1.1366615225503 (Hartree) NormRD= 0.0000000000032 SCF= 28 Eeigen= -1.1366615194815 (Hartree) NormRD= 0.0000000000032 SCF= 29 Eeigen= -1.1366615164161 (Hartree) NormRD= 0.0000000000032 SCF= 30 Eeigen= -1.1366615133539 (Hartree) NormRD= 0.0000000000032 SCF= 31 Eeigen= -1.1366615102949 (Hartree) NormRD= 0.0000000000032 SCF= 32 Eeigen= -1.1366615072392 (Hartree) NormRD= 0.0000000000032 SCF= 33 Eeigen= -1.1366615041867 (Hartree) NormRD= 0.0000000000032 SCF= 34 Eeigen= -1.1366615011375 (Hartree) NormRD= 0.0000000000032 SCF= 35 Eeigen= -1.1366614980914 (Hartree) NormRD= 0.0000000000032 SCF= 36 Eeigen= -1.1366614950486 (Hartree) NormRD= 0.0000000000032 SCF= 37 Eeigen= -1.1366614920090 (Hartree) NormRD= 0.0000000000031 SCF= 38 Eeigen= -1.1366614889727 (Hartree) NormRD= 0.0000000000031 SCF= 39 Eeigen= -1.1366614859395 (Hartree) NormRD= 0.0000000000031 SCF= 40 Eeigen= -1.1366614829096 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -0.5683307414548 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1.1366614829096 Ekin = 2.7730693869961 EHart = 2.0012186044567 Exc = -0.9752072019053 Eec = -6.6346658157003 Etot = Ekin + EHart + Exc + Eec Etot = -2.8355850261529 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.56738841936808 l mu 0 1 0.28387945764539 l mu 0 2 1.20718423671570 l mu 0 3 2.60348194232347 l mu 0 4 4.45467178634301 l mu 1 0 0.27770497656563 l mu 1 1 1.01678365729483 l mu 1 2 2.19949418288828 l mu 1 3 3.81935894782451 l mu 1 4 5.87485432797140 l mu 2 0 0.60958009961356 l mu 2 1 1.59989696853198 l mu 2 2 3.02503241201505 l mu 2 3 4.88119059998449 l mu 2 4 7.16609001549191 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5