*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pt8.5_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 2.351 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 8.50000 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=-19122.5085973671339 (Hartree) NormRD=156035.2545663888450 SCF= 2 Eeigen=-15162.9134710778944 (Hartree) NormRD=212718.5132707280864 SCF= 3 Eeigen=-12158.0661852601879 (Hartree) NormRD=208646.2216190530453 SCF= 4 Eeigen=-12184.5894084021929 (Hartree) NormRD=186420.3554369611666 SCF= 5 Eeigen=-12391.3394195579858 (Hartree) NormRD=41549.6682552403654 SCF= 6 Eeigen=-11231.5686976575489 (Hartree) NormRD=4993.0698491089634 SCF= 7 Eeigen=-11077.4104203379175 (Hartree) NormRD=317.7211302236385 SCF= 8 Eeigen=-11305.9195516250038 (Hartree) NormRD= 27.4250431737755 SCF= 9 Eeigen=-11061.4028216999995 (Hartree) NormRD= 15.3209471121431 SCF= 10 Eeigen=-11408.4665190643736 (Hartree) NormRD= 21.6068119390892 SCF= 11 Eeigen=-11231.3971426415701 (Hartree) NormRD= 0.7758506762640 SCF= 12 Eeigen=-11185.5904906407231 (Hartree) NormRD= 0.0616633762174 SCF= 13 Eeigen=-11179.9785725506226 (Hartree) NormRD= 0.0214460277634 SCF= 14 Eeigen=-11181.0763565283523 (Hartree) NormRD= 0.0034761867296 SCF= 15 Eeigen=-11181.0134747822394 (Hartree) NormRD= 0.0002778463587 SCF= 16 Eeigen=-11181.2090145989714 (Hartree) NormRD= 0.0000232050765 SCF= 17 Eeigen=-11181.1254111788530 (Hartree) NormRD= 0.0000051743491 SCF= 18 Eeigen=-11181.2454950956289 (Hartree) NormRD= 0.0000036205182 SCF= 19 Eeigen=-11181.1111596944993 (Hartree) NormRD= 0.0000039299851 SCF= 20 Eeigen=-11181.1894119049666 (Hartree) NormRD= 0.0000000062709 SCF= 21 Eeigen=-11181.1840686484884 (Hartree) NormRD= 0.0000000050470 SCF= 22 Eeigen=-11181.1899947934198 (Hartree) NormRD= 0.0000000135312 SCF= 23 Eeigen=-11181.1869777974662 (Hartree) NormRD= 0.0000000021421 SCF= 24 Eeigen=-11181.1855759232949 (Hartree) NormRD= 0.0000000002986 SCF= 25 Eeigen=-11181.1849582695850 (Hartree) NormRD= 0.0000000000793 SCF= 26 Eeigen=-11181.1849266039244 (Hartree) NormRD= 0.0000000000656 SCF= 27 Eeigen=-11181.1849246581332 (Hartree) NormRD= 0.0000000000646 SCF= 28 Eeigen=-11181.1849244005389 (Hartree) NormRD= 0.0000000000645 SCF= 29 Eeigen=-11181.1849241270302 (Hartree) NormRD= 0.0000000000644 SCF= 30 Eeigen=-11181.1849238720242 (Hartree) NormRD= 0.0000000000642 SCF= 31 Eeigen=-11181.1849235862937 (Hartree) NormRD= 0.0000000000641 SCF= 32 Eeigen=-11181.1849233460161 (Hartree) NormRD= 0.0000000000640 SCF= 33 Eeigen=-11181.1849230791940 (Hartree) NormRD= 0.0000000000638 SCF= 34 Eeigen=-11181.1849228050105 (Hartree) NormRD= 0.0000000000637 SCF= 35 Eeigen=-11181.1849225362203 (Hartree) NormRD= 0.0000000000636 SCF= 36 Eeigen=-11181.1849222744004 (Hartree) NormRD= 0.0000000000635 SCF= 37 Eeigen=-11181.1849220289969 (Hartree) NormRD= 0.0000000000633 SCF= 38 Eeigen=-11181.1849217633116 (Hartree) NormRD= 0.0000000000632 SCF= 39 Eeigen=-11181.1849215010352 (Hartree) NormRD= 0.0000000000631 SCF= 40 Eeigen=-11181.1849212551097 (Hartree) NormRD= 0.0000000000629 SCF= 41 Eeigen=-11181.1849209967204 (Hartree) NormRD= 0.0000000000628 SCF= 42 Eeigen=-11181.1849207311006 (Hartree) NormRD= 0.0000000000627 SCF= 43 Eeigen=-11181.1849204526225 (Hartree) NormRD= 0.0000000000626 SCF= 44 Eeigen=-11181.1849202231169 (Hartree) NormRD= 0.0000000000624 SCF= 45 Eeigen=-11181.1849199620119 (Hartree) NormRD= 0.0000000000623 SCF= 46 Eeigen=-11181.1849197135507 (Hartree) NormRD= 0.0000000000622 SCF= 47 Eeigen=-11181.1849194683618 (Hartree) NormRD= 0.0000000000621 SCF= 48 Eeigen=-11181.1849191872025 (Hartree) NormRD= 0.0000000000619 SCF= 49 Eeigen=-11181.1849189534823 (Hartree) NormRD= 0.0000000000618 SCF= 50 Eeigen=-11181.1849186775180 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2829.9337521240468 n= 2 l= 0 -495.0088318975437 n= 2 l= 1 -430.9649444675006 n= 3 l= 0 -118.0790221450562 n= 3 l= 1 -99.3967445939120 n= 3 l= 2 -77.6587418198368 n= 4 l= 0 -24.9852938590601 n= 4 l= 1 -18.8572604663444 n= 4 l= 2 -11.0898767230750 n= 4 l= 3 -2.8204476827586 n= 5 l= 0 -3.7377931364768 n= 5 l= 1 -2.1183277861557 n= 5 l= 2 -0.2870806759810 n= 6 l= 0 -0.2455278319675 n= 6 l= 1 -0.0499068642058 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11181.1849186775180 Ekin = 20234.2823275340234 EHart = 7154.6701611780600 Exc = -249.0880920547425 Eec = -45407.5748210464662 Etot = Ekin + EHart + Exc + Eec Etot = -18267.7104243891263 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -3.73491059236090 l mu 0 1 -0.27950740606260 l mu 0 2 0.07872249722763 l mu 0 3 0.48411674744939 l mu 0 4 1.07261246434292 l mu 1 0 -2.11534962774748 l mu 1 1 -0.05741148165965 l mu 1 2 0.21145733937707 l mu 1 3 0.66213930114533 l mu 1 4 1.28788649438015 l mu 2 0 -0.28492316932488 l mu 2 1 0.12928391538097 l mu 2 2 0.47874767498206 l mu 2 3 1.00830187488542 l mu 2 4 1.70628159963028 l mu 3 0 0.23344284538955 l mu 3 1 0.56170801852004 l mu 3 2 0.98391162107109 l mu 3 3 1.53736991284632 l mu 3 4 2.25890616065940 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5