*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pt6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 78 max.ocupied.N 6 total.electron 78.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.140 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 80 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.90000 local.origin.ratio 2.00000 log.deri.RadF.calc OFF log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.50000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 500 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-19124.4805718314819 (Hartree) NormRD=155955.5986791205360 SCF= 2 Eeigen=-15164.8548916757827 (Hartree) NormRD=212656.5133704446780 SCF= 3 Eeigen=-12159.7810681953106 (Hartree) NormRD=208635.9333970863372 SCF= 4 Eeigen=-12186.9466676926368 (Hartree) NormRD=186146.8311278477486 SCF= 5 Eeigen=-12394.8513925522511 (Hartree) NormRD=41429.0221352421941 SCF= 6 Eeigen=-11225.8900351247794 (Hartree) NormRD=4994.4708400183899 SCF= 7 Eeigen=-11067.4137172215651 (Hartree) NormRD=313.6199345000790 SCF= 8 Eeigen=-11312.9911975245523 (Hartree) NormRD= 29.2990085986707 SCF= 9 Eeigen=-11044.8181476385980 (Hartree) NormRD= 18.3033959480877 SCF= 10 Eeigen=-11451.2748812706977 (Hartree) NormRD= 26.3599935022798 SCF= 11 Eeigen=-11249.0750580058375 (Hartree) NormRD= 1.1474981113303 SCF= 12 Eeigen=-11188.0346093913595 (Hartree) NormRD= 0.1069680809915 SCF= 13 Eeigen=-11176.7347924290752 (Hartree) NormRD= 0.0401226031193 SCF= 14 Eeigen=-11177.0071457709964 (Hartree) NormRD= 0.0064611279865 SCF= 15 Eeigen=-11176.3730047626086 (Hartree) NormRD= 0.0003020315641 SCF= 16 Eeigen=-11176.2587139355546 (Hartree) NormRD= 0.0000372138854 SCF= 17 Eeigen=-11176.4427015190195 (Hartree) NormRD= 0.0000064259679 SCF= 18 Eeigen=-11176.1264194372125 (Hartree) NormRD= 0.0000120881717 SCF= 19 Eeigen=-11176.2806191937834 (Hartree) NormRD= 0.0000005034587 SCF= 20 Eeigen=-11176.3111054567707 (Hartree) NormRD= 0.0000001037486 SCF= 21 Eeigen=-11176.3201571009104 (Hartree) NormRD= 0.0000000349781 SCF= 22 Eeigen=-11176.3131391348579 (Hartree) NormRD= 0.0000000036496 SCF= 23 Eeigen=-11176.3158901529678 (Hartree) NormRD= 0.0000000010208 SCF= 24 Eeigen=-11176.3126050327501 (Hartree) NormRD= 0.0000000017647 SCF= 25 Eeigen=-11176.3140983944922 (Hartree) NormRD= 0.0000000000484 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2829.8391371582920 n= 2 l= 0 -494.9365060554715 n= 2 l= 1 -430.8955069305472 n= 3 l= 0 -118.0146623278605 n= 3 l= 1 -99.3297758315002 n= 3 l= 2 -77.5959914932819 n= 4 l= 0 -24.9226023850812 n= 4 l= 1 -18.7931542498578 n= 4 l= 2 -11.0264243938699 n= 4 l= 3 -2.7586835120711 n= 5 l= 0 -3.6765984736163 n= 5 l= 1 -2.0584745619137 n= 5 l= 2 -0.2365622782380 n= 6 l= 0 -0.2076449848781 n= 6 l= 1 0.0099897723152 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11176.3140983944922 Ekin = 20234.5769182107542 EHart = 7159.2383964854644 Exc = -249.1620490387413 Eec = -45412.0281183155748 Etot = Ekin + EHart + Exc + Eec Etot = -18267.3748526580966 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.20719539809525 l mu 0 1 0.31643324422542 l mu 0 2 1.09815659034788 l mu 0 3 2.08585488810401 l mu 0 4 3.19265043353448 l mu 1 0 0.01092187616954 l mu 1 1 0.53061100995769 l mu 1 2 1.35557500575438 l mu 1 3 2.38858942655931 l mu 1 4 3.62841611357834 l mu 2 0 -0.23499749388519 l mu 2 1 0.29016381712720 l mu 2 2 0.94875470037824 l mu 2 3 1.91679136006401 l mu 2 4 3.17165491048264 l mu 3 0 0.42793432201086 l mu 3 1 1.06144237333228 l mu 3 2 1.99418991010357 l mu 3 3 3.21198755337395 l mu 3 4 4.67826207001464 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5