*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pt6.5_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 2.140 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 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=-19122.4772000472585 (Hartree) NormRD=155966.9169391016767 SCF= 2 Eeigen=-15162.8239843807005 (Hartree) NormRD=212665.3801281644264 SCF= 3 Eeigen=-12157.7727433731234 (Hartree) NormRD=208649.2790742858779 SCF= 4 Eeigen=-12185.0196947742643 (Hartree) NormRD=186127.5807772724947 SCF= 5 Eeigen=-12393.5369160071696 (Hartree) NormRD=41435.1803112388370 SCF= 6 Eeigen=-11229.7684801612359 (Hartree) NormRD=4980.4170419774227 SCF= 7 Eeigen=-11078.2769373143383 (Hartree) NormRD=316.4350610623916 SCF= 8 Eeigen=-11303.0519351912717 (Hartree) NormRD= 27.0780178025498 SCF= 9 Eeigen=-11063.2598541605894 (Hartree) NormRD= 14.7080997444794 SCF= 10 Eeigen=-11376.7469344880647 (Hartree) NormRD= 20.0109682199388 SCF= 11 Eeigen=-11213.4750072688930 (Hartree) NormRD= 0.5456307712272 SCF= 12 Eeigen=-11179.5864636582901 (Hartree) NormRD= 0.0397645220919 SCF= 13 Eeigen=-11177.5337393956052 (Hartree) NormRD= 0.0138857980438 SCF= 14 Eeigen=-11178.5992090862383 (Hartree) NormRD= 0.0022647069000 SCF= 15 Eeigen=-11178.6619963908233 (Hartree) NormRD= 0.0002239573755 SCF= 16 Eeigen=-11178.9150601697438 (Hartree) NormRD= 0.0000191409812 SCF= 17 Eeigen=-11178.7525142717168 (Hartree) NormRD= 0.0000077925812 SCF= 18 Eeigen=-11178.9732263188707 (Hartree) NormRD= 0.0000091150823 SCF= 19 Eeigen=-11178.8529376134848 (Hartree) NormRD= 0.0000000117033 SCF= 20 Eeigen=-11178.8555747086357 (Hartree) NormRD= 0.0000000052501 SCF= 21 Eeigen=-11178.8608420456767 (Hartree) NormRD= 0.0000000105111 SCF= 22 Eeigen=-11178.8577182857280 (Hartree) NormRD= 0.0000000011831 SCF= 23 Eeigen=-11178.8565757141714 (Hartree) NormRD= 0.0000000004152 SCF= 24 Eeigen=-11178.8559668875769 (Hartree) NormRD= 0.0000000001712 SCF= 25 Eeigen=-11178.8559253376807 (Hartree) NormRD= 0.0000000001325 SCF= 26 Eeigen=-11178.8559207138460 (Hartree) NormRD= 0.0000000001287 SCF= 27 Eeigen=-11178.8559189508433 (Hartree) NormRD= 0.0000000001280 SCF= 28 Eeigen=-11178.8559183081452 (Hartree) NormRD= 0.0000000001277 SCF= 29 Eeigen=-11178.8559176961007 (Hartree) NormRD= 0.0000000001275 SCF= 30 Eeigen=-11178.8559170784047 (Hartree) NormRD= 0.0000000001272 SCF= 31 Eeigen=-11178.8559164865273 (Hartree) NormRD= 0.0000000001270 SCF= 32 Eeigen=-11178.8559158618482 (Hartree) NormRD= 0.0000000001267 SCF= 33 Eeigen=-11178.8559152575835 (Hartree) NormRD= 0.0000000001265 SCF= 34 Eeigen=-11178.8559146306216 (Hartree) NormRD= 0.0000000001262 SCF= 35 Eeigen=-11178.8559140210236 (Hartree) NormRD= 0.0000000001260 SCF= 36 Eeigen=-11178.8559134016323 (Hartree) NormRD= 0.0000000001257 SCF= 37 Eeigen=-11178.8559127944427 (Hartree) NormRD= 0.0000000001255 SCF= 38 Eeigen=-11178.8559121818853 (Hartree) NormRD= 0.0000000001252 SCF= 39 Eeigen=-11178.8559115984735 (Hartree) NormRD= 0.0000000001250 SCF= 40 Eeigen=-11178.8559109702328 (Hartree) NormRD= 0.0000000001248 SCF= 41 Eeigen=-11178.8559103797161 (Hartree) NormRD= 0.0000000001245 SCF= 42 Eeigen=-11178.8559097722828 (Hartree) NormRD= 0.0000000001243 SCF= 43 Eeigen=-11178.8559091893349 (Hartree) NormRD= 0.0000000001240 SCF= 44 Eeigen=-11178.8559085758661 (Hartree) NormRD= 0.0000000001238 SCF= 45 Eeigen=-11178.8559079867409 (Hartree) NormRD= 0.0000000001235 SCF= 46 Eeigen=-11178.8559073969500 (Hartree) NormRD= 0.0000000001233 SCF= 47 Eeigen=-11178.8559067960141 (Hartree) NormRD= 0.0000000001231 SCF= 48 Eeigen=-11178.8559062223521 (Hartree) NormRD= 0.0000000001228 SCF= 49 Eeigen=-11178.8559056189624 (Hartree) NormRD= 0.0000000001226 SCF= 50 Eeigen=-11178.8559050058848 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2829.8729702819319 n= 2 l= 0 -494.9717464306501 n= 2 l= 1 -430.9306707049296 n= 3 l= 0 -118.0495233414665 n= 3 l= 1 -99.3646329383819 n= 3 l= 2 -77.6309987350664 n= 4 l= 0 -24.9573553646510 n= 4 l= 1 -18.8279122187761 n= 4 l= 2 -11.0612146784328 n= 4 l= 3 -2.7933834291489 n= 5 l= 0 -3.7101030411838 n= 5 l= 1 -2.0903742853394 n= 5 l= 2 -0.2608492928208 n= 6 l= 0 -0.2193162359470 n= 6 l= 1 0.0024085903765 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11178.8559050058848 Ekin = 20234.5982996560160 EHart = 7156.6481270938712 Exc = -249.1120987095518 Eec = -45409.4763324940504 Etot = Ekin + EHart + Exc + Eec Etot = -18267.3420044537161 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.70793725342900 l mu 0 1 -0.25462331264456 l mu 0 2 0.27478466357640 l mu 0 3 1.04574666260011 l mu 0 4 2.11031387459264 l mu 1 0 -2.08713076385974 l mu 1 1 -0.00825729037335 l mu 1 2 0.49906390510351 l mu 1 3 1.33693068746184 l mu 1 4 2.46724680792396 l mu 2 0 -0.25856336605208 l mu 2 1 0.28417542996893 l mu 2 2 0.94057672657833 l mu 2 3 1.90968312100692 l mu 2 4 3.16914176966403 l mu 3 0 0.40822541086891 l mu 3 1 0.91915631474994 l mu 3 2 1.63065535487573 l mu 3 3 2.64609007850257 l mu 3 4 3.97636881479220 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5