*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Rb11.0 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 2.565 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 11.00000 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=-2278.6390350100010 (Hartree) NormRD=7773.4121303199199 SCF= 2 Eeigen=-2088.8835647285609 (Hartree) NormRD=7537.8587866827120 SCF= 3 Eeigen=-2084.3934818881935 (Hartree) NormRD=7026.9477648852944 SCF= 4 Eeigen=-2055.7420746665784 (Hartree) NormRD=1698.8060358444748 SCF= 5 Eeigen=-1832.9512819267038 (Hartree) NormRD=238.9749480634131 SCF= 6 Eeigen=-1753.3911874978062 (Hartree) NormRD= 33.4995968699578 SCF= 7 Eeigen=-1762.1927677952747 (Hartree) NormRD= 4.8913664788384 SCF= 8 Eeigen=-1758.4004178935863 (Hartree) NormRD= 0.7315846400036 SCF= 9 Eeigen=-1758.5015443558839 (Hartree) NormRD= 0.1117504133194 SCF= 10 Eeigen=-1758.2077891054480 (Hartree) NormRD= 0.0171340674505 SCF= 11 Eeigen=-1758.1851813248807 (Hartree) NormRD= 0.0026529389963 SCF= 12 Eeigen=-1758.1617190045704 (Hartree) NormRD= 0.0004104322689 SCF= 13 Eeigen=-1758.1591291053580 (Hartree) NormRD= 0.0000637197738 SCF= 14 Eeigen=-1758.1580368805185 (Hartree) NormRD= 0.0000098782171 SCF= 15 Eeigen=-1758.1582931061307 (Hartree) NormRD= 0.0000015323176 SCF= 16 Eeigen=-1758.1585349874433 (Hartree) NormRD= 0.0000002373933 SCF= 17 Eeigen=-1758.1587325389442 (Hartree) NormRD= 0.0000000367671 SCF= 18 Eeigen=-1758.1588470368481 (Hartree) NormRD= 0.0000000056895 SCF= 19 Eeigen=-1758.1589106603442 (Hartree) NormRD= 0.0000000008801 SCF= 20 Eeigen=-1758.1589435084911 (Hartree) NormRD= 0.0000000001361 SCF= 21 Eeigen=-1758.1589580624229 (Hartree) NormRD= 0.0000000000296 SCF= 22 Eeigen=-1758.1589591534168 (Hartree) NormRD= 0.0000000000254 SCF= 23 Eeigen=-1758.1589591836612 (Hartree) NormRD= 0.0000000000253 SCF= 24 Eeigen=-1758.1589591978752 (Hartree) NormRD= 0.0000000000253 SCF= 25 Eeigen=-1758.1589592120824 (Hartree) NormRD= 0.0000000000252 SCF= 26 Eeigen=-1758.1589592262731 (Hartree) NormRD= 0.0000000000251 SCF= 27 Eeigen=-1758.1589592404557 (Hartree) NormRD= 0.0000000000251 SCF= 28 Eeigen=-1758.1589592546204 (Hartree) NormRD= 0.0000000000250 SCF= 29 Eeigen=-1758.1589592687794 (Hartree) NormRD= 0.0000000000250 SCF= 30 Eeigen=-1758.1589592829084 (Hartree) NormRD= 0.0000000000249 SCF= 31 Eeigen=-1758.1589592970495 (Hartree) NormRD= 0.0000000000249 SCF= 32 Eeigen=-1758.1589593111626 (Hartree) NormRD= 0.0000000000248 SCF= 33 Eeigen=-1758.1589593252681 (Hartree) NormRD= 0.0000000000248 SCF= 34 Eeigen=-1758.1589593393671 (Hartree) NormRD= 0.0000000000247 SCF= 35 Eeigen=-1758.1589593534393 (Hartree) NormRD= 0.0000000000247 SCF= 36 Eeigen=-1758.1589593675076 (Hartree) NormRD= 0.0000000000246 SCF= 37 Eeigen=-1758.1589593815702 (Hartree) NormRD= 0.0000000000246 SCF= 38 Eeigen=-1758.1589593956148 (Hartree) NormRD= 0.0000000000245 SCF= 39 Eeigen=-1758.1589594096515 (Hartree) NormRD= 0.0000000000245 SCF= 40 Eeigen=-1758.1589594236746 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -551.4379370832130 n= 2 l= 0 -73.6946897690384 n= 2 l= 1 -65.4120269853209 n= 3 l= 0 -10.9026865205944 n= 3 l= 1 -8.2651186486329 n= 3 l= 2 -3.8103457637674 n= 4 l= 0 -1.1655616476474 n= 4 l= 1 -0.5851214433098 n= 5 l= 0 -0.0801492814319 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1758.1589594236746 Ekin = 3050.9182232614803 EHart = 1252.6897748276690 Exc = -97.2031965688958 Eec = -7185.6471442602833 Etot = Ekin + EHart + Exc + Eec Etot = -2979.2423427400299 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.16325497658359 l mu 0 1 -0.08008439333906 l mu 0 2 0.09845636587106 l mu 0 3 0.36956884004343 l mu 0 4 0.74858287464509 l mu 1 0 -0.58299516690228 l mu 1 1 -0.01030384798098 l mu 1 2 0.17379334569710 l mu 1 3 0.46474392555334 l mu 1 4 0.85926861272327 l mu 2 0 0.01850298616097 l mu 2 1 0.13738499726318 l mu 2 2 0.35647671799171 l mu 2 3 0.67681219417422 l mu 2 4 1.09075404303399 l mu 3 0 0.13146260052065 l mu 3 1 0.34237865173442 l mu 3 2 0.62551623285018 l mu 3 3 0.98106210886282 l mu 3 4 1.41550939586505 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5