*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mn7.0 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 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 0.70000 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 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=-690.6325498334394 (Hartree) NormRD= 3.1682472867492 SCF= 2 Eeigen=-689.7491575753609 (Hartree) NormRD= 2.9643903237404 SCF= 3 Eeigen=-689.5664070465668 (Hartree) NormRD= 2.8660994519792 SCF= 4 Eeigen=-687.2489188999215 (Hartree) NormRD= 0.6943130948465 SCF= 5 Eeigen=-687.9838946849877 (Hartree) NormRD= 0.2942756300471 SCF= 6 Eeigen=-681.5485567177532 (Hartree) NormRD= 0.0525847741369 SCF= 7 Eeigen=-687.3938234373453 (Hartree) NormRD= 0.0532308410493 SCF= 8 Eeigen=-684.3215104494519 (Hartree) NormRD= 0.0004225568442 SCF= 9 Eeigen=-684.1751730154879 (Hartree) NormRD= 0.0001444744562 SCF= 10 Eeigen=-684.1686249012382 (Hartree) NormRD= 0.0000303396072 SCF= 11 Eeigen=-684.1635658372044 (Hartree) NormRD= 0.0000030052380 SCF= 12 Eeigen=-684.1636224637181 (Hartree) NormRD= 0.0000002532133 SCF= 13 Eeigen=-684.1624206398161 (Hartree) NormRD= 0.0000000216546 SCF= 14 Eeigen=-684.1634412926669 (Hartree) NormRD= 0.0000000034982 SCF= 15 Eeigen=-684.1623694460494 (Hartree) NormRD= 0.0000000016913 SCF= 16 Eeigen=-684.1634600787098 (Hartree) NormRD= 0.0000000016904 SCF= 17 Eeigen=-684.1623477410787 (Hartree) NormRD= 0.0000000017255 SCF= 18 Eeigen=-684.1629094132575 (Hartree) NormRD= 0.0000000000005 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -235.5411815617044 n= 2 l= 0 -27.2535838113493 n= 2 l= 1 -23.1434553371028 n= 3 l= 0 -3.1172023653703 n= 3 l= 1 -1.9913639417049 n= 3 l= 2 -0.2355378259417 n= 4 l= 0 -0.1761845669272 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -684.1629094132575 Ekin = 1165.9968933239165 EHart = 488.3394660831311 Exc = -49.7756599694068 Eec = -2760.9544400175437 Etot = Ekin + EHart + Exc + Eec Etot = -1156.3937405799029 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.11528221222723 l mu 0 1 -0.18966303987091 l mu 0 2 0.24593643166060 l mu 0 3 0.89363336849088 l mu 0 4 1.79481617628693 l mu 1 0 -1.98773687589818 l mu 1 1 -0.01452807443623 l mu 1 2 0.40497545882526 l mu 1 3 1.09513399320608 l mu 1 4 2.04253898005188 l mu 2 0 -0.23136719407046 l mu 2 1 0.21071049053636 l mu 2 2 0.70497776566354 l mu 2 3 1.44816263196147 l mu 2 4 2.43817588681338 l mu 3 0 0.37673010352375 l mu 3 1 0.90847126539143 l mu 3 2 1.63304329555950 l mu 3 3 2.55334779960855 l mu 3 4 3.67821314383308 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5