*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pt8.0 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 2.303 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 8.00000 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=-19124.5050039882044 (Hartree) NormRD=156018.1738713700324 SCF= 2 Eeigen=-15164.9275838929407 (Hartree) NormRD=212691.4790925653942 SCF= 3 Eeigen=-12160.0060458637108 (Hartree) NormRD=208633.5183830298483 SCF= 4 Eeigen=-12186.7351676609869 (Hartree) NormRD=186342.0705019515590 SCF= 5 Eeigen=-12394.2371686158276 (Hartree) NormRD=41501.1433990030782 SCF= 6 Eeigen=-11226.4846060887648 (Hartree) NormRD=5003.3723635945171 SCF= 7 Eeigen=-11067.2943755214947 (Hartree) NormRD=314.4074937576827 SCF= 8 Eeigen=-11314.7539657011021 (Hartree) NormRD= 29.4564395143956 SCF= 9 Eeigen=-11043.8015754589014 (Hartree) NormRD= 18.8201424212253 SCF= 10 Eeigen=-11500.2171640303914 (Hartree) NormRD= 27.7653580742333 SCF= 11 Eeigen=-11280.2031896096432 (Hartree) NormRD= 1.4402409194400 SCF= 12 Eeigen=-11203.0771807033361 (Hartree) NormRD= 0.1593343234939 SCF= 13 Eeigen=-11182.0486916739483 (Hartree) NormRD= 0.0639305539368 SCF= 14 Eeigen=-11178.7946611204625 (Hartree) NormRD= 0.0120778969233 SCF= 15 Eeigen=-11179.6836674707356 (Hartree) NormRD= 0.0007380333789 SCF= 16 Eeigen=-11176.1073816933495 (Hartree) NormRD= 0.0014930678789 SCF= 17 Eeigen=-11177.7869771022524 (Hartree) NormRD= 0.0000731628316 SCF= 18 Eeigen=-11178.1500451077573 (Hartree) NormRD= 0.0000154205627 SCF= 19 Eeigen=-11178.2139383713511 (Hartree) NormRD= 0.0000028083204 SCF= 20 Eeigen=-11178.1944491394861 (Hartree) NormRD= 0.0000001486580 SCF= 21 Eeigen=-11178.1917625343685 (Hartree) NormRD= 0.0000000320549 SCF= 22 Eeigen=-11178.1911323829863 (Hartree) NormRD= 0.0000000050587 SCF= 23 Eeigen=-11178.1889894735159 (Hartree) NormRD= 0.0000000009054 SCF= 24 Eeigen=-11178.1908522155900 (Hartree) NormRD= 0.0000000006476 SCF= 25 Eeigen=-11178.1883961399781 (Hartree) NormRD= 0.0000000008549 SCF= 26 Eeigen=-11178.1895584861268 (Hartree) NormRD= 0.0000000000073 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2829.8869525683376 n= 2 l= 0 -494.9661555477937 n= 2 l= 1 -430.9229869707633 n= 3 l= 0 -118.0384681611339 n= 3 l= 1 -99.3555916714907 n= 3 l= 2 -77.6184556659169 n= 4 l= 0 -24.9452314370747 n= 4 l= 1 -18.8168668811337 n= 4 l= 2 -11.0496098848491 n= 4 l= 3 -2.7806333233421 n= 5 l= 0 -3.6989672814774 n= 5 l= 1 -2.0809738191210 n= 5 l= 2 -0.2574914561996 n= 6 l= 0 -0.2295440811506 n= 6 l= 1 -0.0355505172352 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11178.1895584861268 Ekin = 20234.3331736632972 EHart = 7157.6331373912335 Exc = -249.1410438053327 Eec = -45410.4831346963038 Etot = Ekin + EHart + Exc + Eec Etot = -18267.6578674471057 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.22913938995627 l mu 0 1 0.13321714498943 l mu 0 2 0.61781205404262 l mu 0 3 1.28855971424706 l mu 0 4 2.08551208330343 l mu 1 0 -0.03493226827559 l mu 1 1 0.27874066010508 l mu 1 2 0.80251673048189 l mu 1 3 1.49725837157775 l mu 1 4 2.32794582741103 l mu 2 0 -0.25604027154131 l mu 2 1 0.15886543875961 l mu 2 2 0.56407419116006 l mu 2 3 1.17135876785625 l mu 2 4 1.96788620092461 l mu 3 0 0.27247238769756 l mu 3 1 0.68031136900490 l mu 3 2 1.26555190215097 l mu 3 3 2.04115200974749 l mu 3 4 2.99736183146038 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5