*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pt8.0_2 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 18.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.303 grid.num 12000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 0.00000000000001 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.37000 local.origin.ratio 1.50000 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 0.05000 pcc.ratio.origin 4.00000 <<< 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=-19122.5013942112455 (Hartree) NormRD=156029.4760502149293 SCF= 2 Eeigen=-15162.8963691735789 (Hartree) NormRD=212700.3562518660328 SCF= 3 Eeigen=-12157.9974602988787 (Hartree) NormRD=208646.8628282053396 SCF= 4 Eeigen=-12184.8045626596049 (Hartree) NormRD=186323.3765529491066 SCF= 5 Eeigen=-12392.9110175204969 (Hartree) NormRD=41508.6363663761513 SCF= 6 Eeigen=-11230.9281609229220 (Hartree) NormRD=4989.3215606988642 SCF= 7 Eeigen=-11077.6679915233290 (Hartree) NormRD=317.2680959196979 SCF= 8 Eeigen=-11305.4047410101703 (Hartree) NormRD= 27.3332067591711 SCF= 9 Eeigen=-11061.7702140760812 (Hartree) NormRD= 15.2045792049125 SCF= 10 Eeigen=-11403.5020292982808 (Hartree) NormRD= 21.3537102541191 SCF= 11 Eeigen=-11228.6141790050497 (Hartree) NormRD= 0.7415355870980 SCF= 12 Eeigen=-11184.5807429173874 (Hartree) NormRD= 0.0577142502100 SCF= 13 Eeigen=-11179.5910766744637 (Hartree) NormRD= 0.0200063363074 SCF= 14 Eeigen=-11180.7071539519748 (Hartree) NormRD= 0.0032552450013 SCF= 15 Eeigen=-11180.6507675483062 (Hartree) NormRD= 0.0002750326528 SCF= 16 Eeigen=-11180.8719117711444 (Hartree) NormRD= 0.0000234652638 SCF= 17 Eeigen=-11180.7551597650399 (Hartree) NormRD= 0.0000066868274 SCF= 18 Eeigen=-11180.9182504893997 (Hartree) NormRD= 0.0000058105871 SCF= 19 Eeigen=-11180.7288850483783 (Hartree) NormRD= 0.0000071884070 SCF= 20 Eeigen=-11180.8330399626448 (Hartree) NormRD= 0.0000000085876 SCF= 21 Eeigen=-11180.8329959181156 (Hartree) NormRD= 0.0000000027652 SCF= 22 Eeigen=-11180.8362708294371 (Hartree) NormRD= 0.0000000025772 SCF= 23 Eeigen=-11180.8295681927921 (Hartree) NormRD= 0.0000000064065 SCF= 24 Eeigen=-11180.8320376289739 (Hartree) NormRD= 0.0000000007836 SCF= 25 Eeigen=-11180.8331508309475 (Hartree) NormRD= 0.0000000000174 SCF= 26 Eeigen=-11180.8332659188363 (Hartree) NormRD= 0.0000000000036 SCF= 27 Eeigen=-11180.8332667373325 (Hartree) NormRD= 0.0000000000036 SCF= 28 Eeigen=-11180.8332669493011 (Hartree) NormRD= 0.0000000000036 SCF= 29 Eeigen=-11180.8332671673124 (Hartree) NormRD= 0.0000000000035 SCF= 30 Eeigen=-11180.8332673864224 (Hartree) NormRD= 0.0000000000035 SCF= 31 Eeigen=-11180.8332676111022 (Hartree) NormRD= 0.0000000000035 SCF= 32 Eeigen=-11180.8332678670395 (Hartree) NormRD= 0.0000000000035 SCF= 33 Eeigen=-11180.8332680756848 (Hartree) NormRD= 0.0000000000035 SCF= 34 Eeigen=-11180.8332683018543 (Hartree) NormRD= 0.0000000000035 SCF= 35 Eeigen=-11180.8332685070236 (Hartree) NormRD= 0.0000000000035 SCF= 36 Eeigen=-11180.8332687219718 (Hartree) NormRD= 0.0000000000034 SCF= 37 Eeigen=-11180.8332689334638 (Hartree) NormRD= 0.0000000000034 SCF= 38 Eeigen=-11180.8332691546966 (Hartree) NormRD= 0.0000000000034 SCF= 39 Eeigen=-11180.8332693605898 (Hartree) NormRD= 0.0000000000034 SCF= 40 Eeigen=-11180.8332695776608 (Hartree) NormRD= 0.0000000000034 SCF= 41 Eeigen=-11180.8332697968799 (Hartree) NormRD= 0.0000000000034 SCF= 42 Eeigen=-11180.8332699957100 (Hartree) NormRD= 0.0000000000033 SCF= 43 Eeigen=-11180.8332702215012 (Hartree) NormRD= 0.0000000000033 SCF= 44 Eeigen=-11180.8332704650802 (Hartree) NormRD= 0.0000000000033 SCF= 45 Eeigen=-11180.8332706660094 (Hartree) NormRD= 0.0000000000033 SCF= 46 Eeigen=-11180.8332708976104 (Hartree) NormRD= 0.0000000000033 SCF= 47 Eeigen=-11180.8332711021721 (Hartree) NormRD= 0.0000000000033 SCF= 48 Eeigen=-11180.8332712905885 (Hartree) NormRD= 0.0000000000033 SCF= 49 Eeigen=-11180.8332715156375 (Hartree) NormRD= 0.0000000000032 SCF= 50 Eeigen=-11180.8332717336216 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2829.9221376046853 n= 2 l= 0 -495.0026707729235 n= 2 l= 1 -430.9594315047190 n= 3 l= 0 -118.0746093025336 n= 3 l= 1 -99.3917294605035 n= 3 l= 2 -77.6547374524097 n= 4 l= 0 -24.9812629386318 n= 4 l= 1 -18.8529025923583 n= 4 l= 2 -11.0856753779936 n= 4 l= 3 -2.8166090855877 n= 5 l= 0 -3.7337612489189 n= 5 l= 1 -2.1141984114106 n= 5 l= 2 -0.2831397629901 n= 6 l= 0 -0.2419022084993 n= 6 l= 1 -0.0425219967702 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11180.8332717336216 Ekin = 20234.3423739887003 EHart = 7154.9429016389413 Exc = -249.0899272093242 Eec = -45407.8228090729463 Etot = Ekin + EHart + Exc + Eec Etot = -18267.6274606546285 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.73105920948707 l mu 0 1 -0.27601558469578 l mu 0 2 0.10841742587497 l mu 0 3 0.57788673623159 l mu 0 4 1.25194409009925 l mu 1 0 -2.11113394243632 l mu 1 1 -0.05050031031848 l mu 1 2 0.25815665404188 l mu 1 3 0.77686634875709 l mu 1 4 1.49255766599747 l mu 2 0 -0.28093793012445 l mu 2 1 0.15458862461617 l mu 2 2 0.55726182815406 l mu 2 3 1.16410650143135 l mu 2 4 1.96158520440334 l mu 3 0 0.26563317180620 l mu 3 1 0.62907584646826 l mu 3 2 1.10010015602423 l mu 3 3 1.73160019621571 l mu 3 4 2.55948576373862 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5