*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rb10.0 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 2.485 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 10.00000 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=-2278.6309801380748 (Hartree) NormRD=7774.7334838556380 SCF= 2 Eeigen=-2088.8651056302747 (Hartree) NormRD=7537.9241529151222 SCF= 3 Eeigen=-2084.3823630698776 (Hartree) NormRD=7029.5128711833295 SCF= 4 Eeigen=-2055.8542359732460 (Hartree) NormRD=1699.7110749517751 SCF= 5 Eeigen=-1832.3161073046292 (Hartree) NormRD=239.0365890952357 SCF= 6 Eeigen=-1753.4230205060401 (Hartree) NormRD= 33.5236752473842 SCF= 7 Eeigen=-1762.1481317828720 (Hartree) NormRD= 4.8960159308912 SCF= 8 Eeigen=-1758.3120212353440 (Hartree) NormRD= 0.7323299991539 SCF= 9 Eeigen=-1758.3579269238335 (Hartree) NormRD= 0.1119013563701 SCF= 10 Eeigen=-1758.0342616712126 (Hartree) NormRD= 0.0171550420085 SCF= 11 Eeigen=-1757.9945761424490 (Hartree) NormRD= 0.0026563213373 SCF= 12 Eeigen=-1757.9638060447082 (Hartree) NormRD= 0.0004110535138 SCF= 13 Eeigen=-1757.9574086449250 (Hartree) NormRD= 0.0000638161986 SCF= 14 Eeigen=-1757.9546884072699 (Hartree) NormRD= 0.0000098941542 SCF= 15 Eeigen=-1757.9541819245048 (Hartree) NormRD= 0.0000015347455 SCF= 16 Eeigen=-1757.9540883393129 (Hartree) NormRD= 0.0000002377699 SCF= 17 Eeigen=-1757.9541345545874 (Hartree) NormRD= 0.0000000368236 SCF= 18 Eeigen=-1757.9541799036226 (Hartree) NormRD= 0.0000000056968 SCF= 19 Eeigen=-1757.9542151561586 (Hartree) NormRD= 0.0000000008812 SCF= 20 Eeigen=-1757.9542347227959 (Hartree) NormRD= 0.0000000001362 SCF= 21 Eeigen=-1757.9542441639476 (Hartree) NormRD= 0.0000000000295 SCF= 22 Eeigen=-1757.9542448939594 (Hartree) NormRD= 0.0000000000253 SCF= 23 Eeigen=-1757.9542449141918 (Hartree) NormRD= 0.0000000000252 SCF= 24 Eeigen=-1757.9542449237058 (Hartree) NormRD= 0.0000000000252 SCF= 25 Eeigen=-1757.9542449332134 (Hartree) NormRD= 0.0000000000251 SCF= 26 Eeigen=-1757.9542449427120 (Hartree) NormRD= 0.0000000000251 SCF= 27 Eeigen=-1757.9542449522021 (Hartree) NormRD= 0.0000000000250 SCF= 28 Eeigen=-1757.9542449616877 (Hartree) NormRD= 0.0000000000250 SCF= 29 Eeigen=-1757.9542449711639 (Hartree) NormRD= 0.0000000000249 SCF= 30 Eeigen=-1757.9542449806277 (Hartree) NormRD= 0.0000000000249 SCF= 31 Eeigen=-1757.9542449900889 (Hartree) NormRD= 0.0000000000248 SCF= 32 Eeigen=-1757.9542449995440 (Hartree) NormRD= 0.0000000000248 SCF= 33 Eeigen=-1757.9542450089859 (Hartree) NormRD= 0.0000000000247 SCF= 34 Eeigen=-1757.9542450184167 (Hartree) NormRD= 0.0000000000247 SCF= 35 Eeigen=-1757.9542450278541 (Hartree) NormRD= 0.0000000000246 SCF= 36 Eeigen=-1757.9542450372739 (Hartree) NormRD= 0.0000000000246 SCF= 37 Eeigen=-1757.9542450466779 (Hartree) NormRD= 0.0000000000245 SCF= 38 Eeigen=-1757.9542450560932 (Hartree) NormRD= 0.0000000000245 SCF= 39 Eeigen=-1757.9542450654844 (Hartree) NormRD= 0.0000000000244 SCF= 40 Eeigen=-1757.9542450748791 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -551.4299043634578 n= 2 l= 0 -73.6888496636315 n= 2 l= 1 -65.4063070873754 n= 3 l= 0 -10.8973237813945 n= 3 l= 1 -8.2596137867658 n= 3 l= 2 -3.8051096593360 n= 4 l= 0 -1.1603781181582 n= 4 l= 1 -0.5800435498618 n= 5 l= 0 -0.0744500842167 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1757.9542450748791 Ekin = 3050.9433065062285 EHart = 1252.8732725779716 Exc = -97.2072624267794 Eec = -7185.8292503380526 Etot = Ekin + EHart + Exc + Eec Etot = -2979.2199336806316 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.15808904198630 l mu 0 1 -0.07437714349672 l mu 0 2 0.14231295127560 l mu 0 3 0.48241405307671 l mu 0 4 0.95275810124936 l mu 1 0 -0.57793633972443 l mu 1 1 0.00146788116691 l mu 1 2 0.23205568073358 l mu 1 3 0.59452724819648 l mu 1 4 1.08207818368674 l mu 2 0 0.02722376286068 l mu 2 1 0.17282628969906 l mu 2 2 0.44471339768374 l mu 2 3 0.83836402124292 l mu 2 4 1.34425048090610 l mu 3 0 0.16216851515126 l mu 3 1 0.41681287096288 l mu 3 2 0.75520363163856 l mu 3 3 1.18294156886323 l mu 3 4 1.70817138735859 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5