*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ar7.0 Log.print OFF <<< Calculation type >>> eq.type sch calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 18 max.ocupied.N 3 total.electron 18.0000 valence.electron 8.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.197 grid.num 8000 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 2 Blochl.projector.num 2 local.type Simple local.part.vps 1 local.cutoff 1.00000 local.origin.ratio 1.10000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 3.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 15.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 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=-304.2340007236932 (Hartree) NormRD= 0.0023397308381 SCF= 2 Eeigen=-303.9533214046435 (Hartree) NormRD= 0.0010267362023 SCF= 3 Eeigen=-303.9539019303752 (Hartree) NormRD= 0.0010214693628 SCF= 4 Eeigen=-304.0666821140931 (Hartree) NormRD= 0.0002651023758 SCF= 5 Eeigen=-304.1130810923113 (Hartree) NormRD= 0.0000462198243 SCF= 6 Eeigen=-304.1159808650496 (Hartree) NormRD= 0.0000067912013 SCF= 7 Eeigen=-304.1141935953834 (Hartree) NormRD= 0.0000006647489 SCF= 8 Eeigen=-304.1134163696362 (Hartree) NormRD= 0.0000000415551 SCF= 9 Eeigen=-304.1132044164394 (Hartree) NormRD= 0.0000000016622 SCF= 10 Eeigen=-304.1128305636520 (Hartree) NormRD= 0.0000000001453 SCF= 11 Eeigen=-304.1130023207587 (Hartree) NormRD= 0.0000000000364 SCF= 12 Eeigen=-304.1129849443893 (Hartree) NormRD= 0.0000000000216 SCF= 13 Eeigen=-304.1129844590232 (Hartree) NormRD= 0.0000000000213 SCF= 14 Eeigen=-304.1129843452116 (Hartree) NormRD= 0.0000000000212 SCF= 15 Eeigen=-304.1129842316283 (Hartree) NormRD= 0.0000000000211 SCF= 16 Eeigen=-304.1129841182683 (Hartree) NormRD= 0.0000000000210 SCF= 17 Eeigen=-304.1129840051372 (Hartree) NormRD= 0.0000000000210 SCF= 18 Eeigen=-304.1129838922325 (Hartree) NormRD= 0.0000000000209 SCF= 19 Eeigen=-304.1129837795497 (Hartree) NormRD= 0.0000000000208 SCF= 20 Eeigen=-304.1129836670893 (Hartree) NormRD= 0.0000000000207 SCF= 21 Eeigen=-304.1129835548552 (Hartree) NormRD= 0.0000000000206 SCF= 22 Eeigen=-304.1129834428450 (Hartree) NormRD= 0.0000000000205 SCF= 23 Eeigen=-304.1129833310570 (Hartree) NormRD= 0.0000000000205 SCF= 24 Eeigen=-304.1129832194933 (Hartree) NormRD= 0.0000000000204 SCF= 25 Eeigen=-304.1129831081496 (Hartree) NormRD= 0.0000000000203 SCF= 26 Eeigen=-304.1129829970279 (Hartree) NormRD= 0.0000000000202 SCF= 27 Eeigen=-304.1129828861300 (Hartree) NormRD= 0.0000000000201 SCF= 28 Eeigen=-304.1129827754462 (Hartree) NormRD= 0.0000000000201 SCF= 29 Eeigen=-304.1129826649885 (Hartree) NormRD= 0.0000000000200 SCF= 30 Eeigen=-304.1129825547471 (Hartree) NormRD= 0.0000000000199 SCF= 31 Eeigen=-304.1129824447301 (Hartree) NormRD= 0.0000000000198 SCF= 32 Eeigen=-304.1129823349294 (Hartree) NormRD= 0.0000000000198 SCF= 33 Eeigen=-304.1129822253478 (Hartree) NormRD= 0.0000000000197 SCF= 34 Eeigen=-304.1129821159823 (Hartree) NormRD= 0.0000000000196 SCF= 35 Eeigen=-304.1129820068434 (Hartree) NormRD= 0.0000000000195 SCF= 36 Eeigen=-304.1129818979080 (Hartree) NormRD= 0.0000000000195 SCF= 37 Eeigen=-304.1129817891967 (Hartree) NormRD= 0.0000000000194 SCF= 38 Eeigen=-304.1129816806993 (Hartree) NormRD= 0.0000000000193 SCF= 39 Eeigen=-304.1129815724208 (Hartree) NormRD= 0.0000000000192 SCF= 40 Eeigen=-304.1129814643536 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -113.8725260081875 n= 2 l= 0 -10.8042327703954 n= 2 l= 1 -8.4499206079824 n= 3 l= 0 -0.8818885224959 n= 3 l= 1 -0.3826938690502 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -304.1129814643536 Ekin = 524.2703972238567 EHart = 231.6993184168252 Exc = -29.2562324414192 Eec = -1253.0979938994535 Etot = Ekin + EHart + Exc + Eec Etot = -526.3845107001907 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.87944643486622 l mu 0 1 0.06718395689698 l mu 0 2 0.56237227537779 l mu 0 3 1.33831701895493 l mu 0 4 2.36325361244182 l mu 1 0 -0.38016444515546 l mu 1 1 0.17708476605861 l mu 1 2 0.70661816810387 l mu 1 3 1.50048733080103 l mu 1 4 2.53465039744341 l mu 2 0 0.20756900814058 l mu 2 1 0.57399162875471 l mu 2 2 1.18444814911955 l mu 2 3 2.05191331533959 l mu 2 4 3.17050116632318 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5