*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mg7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 12 max.ocupied.N 3 total.electron 12.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.197 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 0.80000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.10000 local.origin.ratio 3.60000 log.deri.RadF.calc OFF log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 1.50000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.00000 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=-109.1463716664243 (Hartree) NormRD= 0.0282457208424 SCF= 2 Eeigen=-109.1583351172776 (Hartree) NormRD= 0.0194766695331 SCF= 3 Eeigen=-109.1548378019093 (Hartree) NormRD= 0.0193409200161 SCF= 4 Eeigen=-108.6551103190658 (Hartree) NormRD= 0.0049097631492 SCF= 5 Eeigen=-108.4079035233800 (Hartree) NormRD= 0.0006024607591 SCF= 6 Eeigen=-108.3421089789157 (Hartree) NormRD= 0.0000433640662 SCF= 7 Eeigen=-108.3259616832732 (Hartree) NormRD= 0.0000019034088 SCF= 8 Eeigen=-108.3245630996460 (Hartree) NormRD= 0.0000000696032 SCF= 9 Eeigen=-108.3240276763293 (Hartree) NormRD= 0.0000000021720 SCF= 10 Eeigen=-108.3241380502567 (Hartree) NormRD= 0.0000000001683 SCF= 11 Eeigen=-108.3240760046467 (Hartree) NormRD= 0.0000000000166 SCF= 12 Eeigen=-108.3240815189396 (Hartree) NormRD= 0.0000000000098 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -46.0542869287680 n= 2 l= 0 -2.8875652932871 n= 2 l= 1 -1.6888296489923 n= 3 l= 0 -0.1536995904377 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -108.3240815189396 Ekin = 199.3837935323878 EHart = 96.2134188356196 Exc = -15.5092555325243 Eec = -479.6540041090246 Etot = Ekin + EHart + Exc + Eec Etot = -199.5660472735416 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.88510269285291 l mu 0 1 -0.15906500080421 l mu 0 2 0.25286194475550 l mu 0 3 0.88450542446918 l mu 0 4 1.76570752994996 l mu 1 0 -1.68241719045928 l mu 1 1 0.00213423164485 l mu 1 2 0.41389715794823 l mu 1 3 1.09076460705306 l mu 1 4 2.02479507579284 l mu 2 0 0.17468464183040 l mu 2 1 0.59008045475033 l mu 2 2 1.21626647669305 l mu 2 3 2.05475352176366 l mu 2 4 3.11073981970324 l mu 3 0 0.38518844965468 l mu 3 1 0.94980948276465 l mu 3 2 1.73070591339846 l mu 3 3 2.72454271850468 l mu 3 4 3.93080747982185 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5