*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rb12.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 37 max.ocupied.N 5 total.electron 37.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.639 grid.num 11000 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 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.50000 log.deri.RadF.calc ON 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 0.01000 pcc.ratio.origin 2.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 12.00000 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=-2278.6464926015028 (Hartree) NormRD=7775.8904870212509 SCF= 2 Eeigen=-2088.9007020596655 (Hartree) NormRD=7537.7914402671686 SCF= 3 Eeigen=-2084.4260272378292 (Hartree) NormRD=7032.0129107578741 SCF= 4 Eeigen=-2056.0454714348220 (Hartree) NormRD=1700.3770572398125 SCF= 5 Eeigen=-1831.8521475030320 (Hartree) NormRD=239.1114826555701 SCF= 6 Eeigen=-1753.4695159737835 (Hartree) NormRD= 33.5396319479223 SCF= 7 Eeigen=-1762.2024087037689 (Hartree) NormRD= 4.8979282919817 SCF= 8 Eeigen=-1758.4516052919230 (Hartree) NormRD= 0.7323785552483 SCF= 9 Eeigen=-1758.5859041981407 (Hartree) NormRD= 0.1118514071769 SCF= 10 Eeigen=-1758.3159770857089 (Hartree) NormRD= 0.0171465597037 SCF= 11 Eeigen=-1758.3056870025111 (Hartree) NormRD= 0.0026544158416 SCF= 12 Eeigen=-1758.2885590168489 (Hartree) NormRD= 0.0004106333272 SCF= 13 Eeigen=-1758.2888497041438 (Hartree) NormRD= 0.0000637476371 SCF= 14 Eeigen=-1758.2890953971794 (Hartree) NormRD= 0.0000098826428 SCF= 15 Eeigen=-1758.2899403738447 (Hartree) NormRD= 0.0000015330211 SCF= 16 Eeigen=-1758.2904478994451 (Hartree) NormRD= 0.0000002375213 SCF= 17 Eeigen=-1758.2907625476389 (Hartree) NormRD= 0.0000000367908 SCF= 18 Eeigen=-1758.2909291281273 (Hartree) NormRD= 0.0000000056941 SCF= 19 Eeigen=-1758.2910158057337 (Hartree) NormRD= 0.0000000008810 SCF= 20 Eeigen=-1758.2910588996549 (Hartree) NormRD= 0.0000000001363 SCF= 21 Eeigen=-1758.2910774829218 (Hartree) NormRD= 0.0000000000295 SCF= 22 Eeigen=-1758.2910788556778 (Hartree) NormRD= 0.0000000000254 SCF= 23 Eeigen=-1758.2910788936636 (Hartree) NormRD= 0.0000000000253 SCF= 24 Eeigen=-1758.2910789114908 (Hartree) NormRD= 0.0000000000252 SCF= 25 Eeigen=-1758.2910789292910 (Hartree) NormRD= 0.0000000000252 SCF= 26 Eeigen=-1758.2910789470852 (Hartree) NormRD= 0.0000000000251 SCF= 27 Eeigen=-1758.2910789648663 (Hartree) NormRD= 0.0000000000251 SCF= 28 Eeigen=-1758.2910789826251 (Hartree) NormRD= 0.0000000000250 SCF= 29 Eeigen=-1758.2910790003677 (Hartree) NormRD= 0.0000000000250 SCF= 30 Eeigen=-1758.2910790180972 (Hartree) NormRD= 0.0000000000249 SCF= 31 Eeigen=-1758.2910790358108 (Hartree) NormRD= 0.0000000000249 SCF= 32 Eeigen=-1758.2910790535132 (Hartree) NormRD= 0.0000000000248 SCF= 33 Eeigen=-1758.2910790711921 (Hartree) NormRD= 0.0000000000248 SCF= 34 Eeigen=-1758.2910790888554 (Hartree) NormRD= 0.0000000000247 SCF= 35 Eeigen=-1758.2910791065135 (Hartree) NormRD= 0.0000000000247 SCF= 36 Eeigen=-1758.2910791241461 (Hartree) NormRD= 0.0000000000246 SCF= 37 Eeigen=-1758.2910791417748 (Hartree) NormRD= 0.0000000000246 SCF= 38 Eeigen=-1758.2910791593779 (Hartree) NormRD= 0.0000000000245 SCF= 39 Eeigen=-1758.2910791769693 (Hartree) NormRD= 0.0000000000245 SCF= 40 Eeigen=-1758.2910791945426 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -551.4437956977608 n= 2 l= 0 -73.6985303835885 n= 2 l= 1 -65.4157551408273 n= 3 l= 0 -10.9060974214517 n= 3 l= 1 -8.2686617189906 n= 3 l= 2 -3.8136412521188 n= 4 l= 0 -1.1688631096711 n= 4 l= 1 -0.5883746750376 n= 5 l= 0 -0.0833442392770 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1758.2910791945426 Ekin = 3050.9008891188410 EHart = 1252.5763842850254 Exc = -97.2008464735517 Eec = -7185.5381814757829 Etot = Ekin + EHart + Exc + Eec Etot = -2979.2617545454682 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.16654061104484 l mu 0 1 -0.08328412912506 l mu 0 2 0.06908692252403 l mu 0 3 0.28935641120936 l mu 0 4 0.60043661204573 l mu 1 0 -0.58623173039550 l mu 1 1 -0.01752421140324 l mu 1 2 0.13314514570422 l mu 1 3 0.37116897816873 l mu 1 4 0.69627480165439 l mu 2 0 0.01258972206517 l mu 2 1 0.11200118365929 l mu 2 2 0.29195333231635 l mu 2 3 0.55715334237077 l mu 2 4 0.90159637066072 l mu 3 0 0.10902485119273 l mu 3 1 0.28584258940324 l mu 3 2 0.52630150513204 l mu 3 3 0.82723005607908 l mu 3 4 1.19305445350183 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5