*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Au_TM Log.print OFF <<< Calculation type >>> eq.type dirac calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 79 max.ocupied.N 6 total.electron 79.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 4.000 grid.num 6000 grid.num.output 2000 <<< SCF >>> scf.maxIter 80 scf.Mixing.Type GR-Pulay 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 9 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 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc OFF pcc.ratio 0.40000 pcc.ratio.origin 4.00000 <<< Pseudo atomic orbitals >>> maxL.pao 1 num.pao 2 radial.cutoff.pao 8.00000 height.of.wall 15000.00000 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=-19644.9074228923928 (Hartree) NormRD=8416.4648279490084 SCF= 2 Eeigen=-13738.4035422553607 (Hartree) NormRD=13669.9798094765592 SCF= 3 Eeigen=-11741.6622243508718 (Hartree) NormRD=11596.1824892944624 SCF= 4 Eeigen=-11739.0473644472713 (Hartree) NormRD=11440.1822430218945 SCF= 5 Eeigen=-11712.8526789131829 (Hartree) NormRD=2599.0800704888820 SCF= 6 Eeigen=-12333.3266653372066 (Hartree) NormRD=813.1306258707041 SCF= 7 Eeigen=-11359.5746748036945 (Hartree) NormRD=136.2369396399164 SCF= 8 Eeigen=-11750.9037226007003 (Hartree) NormRD= 69.5689628726517 SCF= 9 Eeigen=-11320.3250842216930 (Hartree) NormRD= 58.1147461287106 SCF= 10 Eeigen=-12181.7419907330714 (Hartree) NormRD= 52.1786144321545 SCF= 11 Eeigen=-11462.1161529637848 (Hartree) NormRD= 52.1786144321545 SCF= 12 Eeigen=-11772.2765621824710 (Hartree) NormRD= 5.8292706502038 SCF= 13 Eeigen=-11336.7253551373051 (Hartree) NormRD= 5.8292706502038 SCF= 14 Eeigen=-11672.1483226494292 (Hartree) NormRD= 1.3856972455436 SCF= 15 Eeigen=-11414.0128548844241 (Hartree) NormRD= 1.3856972455436 SCF= 16 Eeigen=-11480.4595989297522 (Hartree) NormRD= 3.5508628437501 SCF= 17 Eeigen=-11732.9441384106467 (Hartree) NormRD= 3.5508628437501 SCF= 18 Eeigen=-11518.5360166784849 (Hartree) NormRD= 0.1718213001555 SCF= 19 Eeigen=-11545.1233525099651 (Hartree) NormRD= 0.1718213001555 SCF= 20 Eeigen=-11534.9303657004602 (Hartree) NormRD= 0.0133157404959 SCF= 21 Eeigen=-11515.5286778974769 (Hartree) NormRD= 0.0133157404959 SCF= 22 Eeigen=-11516.1565788643820 (Hartree) NormRD= 0.0156484308569 SCF= 23 Eeigen=-11544.8104781576967 (Hartree) NormRD= 0.0156484308569 SCF= 24 Eeigen=-11522.0832484341990 (Hartree) NormRD= 0.0031086445156 SCF= 25 Eeigen=-11534.7142560672219 (Hartree) NormRD= 0.0031086445156 SCF= 26 Eeigen=-11526.4044633791036 (Hartree) NormRD= 0.0001845470276 SCF= 27 Eeigen=-11528.2488159908626 (Hartree) NormRD= 0.0001845470276 SCF= 28 Eeigen=-11527.0744753345443 (Hartree) NormRD= 0.0000045235388 SCF= 29 Eeigen=-11526.8229330319118 (Hartree) NormRD= 0.0000045235388 SCF= 30 Eeigen=-11527.0418701312319 (Hartree) NormRD= 0.0000031172127 SCF= 31 Eeigen=-11526.8605896663048 (Hartree) NormRD= 0.0000031172127 SCF= 32 Eeigen=-11526.9844213873566 (Hartree) NormRD= 0.0000000231393 SCF= 33 Eeigen=-11527.0071265689312 (Hartree) NormRD= 0.0000000231393 SCF= 34 Eeigen=-11526.9808504542343 (Hartree) NormRD= 0.0000000384629 SCF= 35 Eeigen=-11527.0169386271100 (Hartree) NormRD= 0.0000000384629 SCF= 36 Eeigen=-11526.9958950658001 (Hartree) NormRD= 0.0000000038095 SCF= 37 Eeigen=-11526.9891328271005 (Hartree) NormRD= 0.0000000038095 SCF= 38 Eeigen=-11526.9932515607561 (Hartree) NormRD= 0.0000000007309 SCF= 39 Eeigen=-11526.9885415299432 (Hartree) NormRD= 0.0000000007309 SCF= 40 Eeigen=-11526.9935479178857 (Hartree) NormRD= 0.0000000008494 SCF= 41 Eeigen=-11526.9880638063751 (Hartree) NormRD= 0.0000000008494 SCF= 42 Eeigen=-11526.9920047520027 (Hartree) NormRD= 0.0000000000260 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2874.4120907617107 n= 2 l= 0 -510.2516776887263 n= 2 l= 1 -453.8556993592823 n= 3 l= 0 -120.4937686032323 n= 3 l= 1 -103.6216509093696 n= 3 l= 2 -81.1735185827550 n= 4 l= 0 -25.9816176979289 n= 4 l= 1 -20.2608870980102 n= 4 l= 2 -12.0964577618013 n= 4 l= 3 -2.9355937560269 n= 5 l= 0 -3.8444521175222 n= 5 l= 1 -2.2693737987780 n= 5 l= 2 -0.3033760737006 n= 6 l= 0 -0.2367455836203 n= 6 l= 1 -0.0578289247274 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11526.9920047520027 Ekin = 20256.2689234851132 EHart = 7390.6148592760837 Exc = -350.2059838426133 Eec = -46099.5742862056577 Etot = Ekin + EHart + Exc + Eec Etot = -18802.8964872870747 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** L=0, dif of log deris for all electrons = 338.6042307061 L=0, dif of log deris for semi local = 7.9982138575 L=1, dif of log deris for all electrons = 30.6355066625 L=1, dif of log deris for semi local = 0.0115225105 L=2, dif of log deris for all electrons = 1.0057332228 L=2, dif of log deris for semi local = 1.1926355092