*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name S7.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 16 max.ocupied.N 3 total.electron 16.0000 valence.electron 6.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.251 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.50000 local.origin.ratio 3.50000 log.deri.RadF.calc ON log.deri.MinE -2.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.10000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 7.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-233.1044921869817 (Hartree) NormRD= 0.1868467662663 SCF= 2 Eeigen=-232.9299508037482 (Hartree) NormRD= 0.1536492860694 SCF= 3 Eeigen=-232.8909771137709 (Hartree) NormRD= 0.1515413915746 SCF= 4 Eeigen=-230.0832568769656 (Hartree) NormRD= 0.0409917547322 SCF= 5 Eeigen=-228.8234033130481 (Hartree) NormRD= 0.0073240113056 SCF= 6 Eeigen=-228.6506001489107 (Hartree) NormRD= 0.0007079370159 SCF= 7 Eeigen=-228.5591231484394 (Hartree) NormRD= 0.0000363207483 SCF= 8 Eeigen=-228.5416547488009 (Hartree) NormRD= 0.0000012928558 SCF= 9 Eeigen=-228.5359029062088 (Hartree) NormRD= 0.0000000469126 SCF= 10 Eeigen=-228.5360802447331 (Hartree) NormRD= 0.0000000023103 SCF= 11 Eeigen=-228.5358199498807 (Hartree) NormRD= 0.0000000000726 SCF= 12 Eeigen=-228.5357104185433 (Hartree) NormRD= 0.0000000002658 SCF= 13 Eeigen=-228.5357013767322 (Hartree) NormRD= 0.0000000002244 SCF= 14 Eeigen=-228.5356992029798 (Hartree) NormRD= 0.0000000002148 SCF= 15 Eeigen=-228.5356987276126 (Hartree) NormRD= 0.0000000002128 SCF= 16 Eeigen=-228.5356985912272 (Hartree) NormRD= 0.0000000002122 SCF= 17 Eeigen=-228.5356984550608 (Hartree) NormRD= 0.0000000002116 SCF= 18 Eeigen=-228.5356983191176 (Hartree) NormRD= 0.0000000002110 SCF= 19 Eeigen=-228.5356981833961 (Hartree) NormRD= 0.0000000002104 SCF= 20 Eeigen=-228.5356980478951 (Hartree) NormRD= 0.0000000002098 SCF= 21 Eeigen=-228.5356979126183 (Hartree) NormRD= 0.0000000002093 SCF= 22 Eeigen=-228.5356977775613 (Hartree) NormRD= 0.0000000002087 SCF= 23 Eeigen=-228.5356976427265 (Hartree) NormRD= 0.0000000002081 SCF= 24 Eeigen=-228.5356975081102 (Hartree) NormRD= 0.0000000002075 SCF= 25 Eeigen=-228.5356973737148 (Hartree) NormRD= 0.0000000002069 SCF= 26 Eeigen=-228.5356972395405 (Hartree) NormRD= 0.0000000002064 SCF= 27 Eeigen=-228.5356971055844 (Hartree) NormRD= 0.0000000002058 SCF= 28 Eeigen=-228.5356969718566 (Hartree) NormRD= 0.0000000002052 SCF= 29 Eeigen=-228.5356968383283 (Hartree) NormRD= 0.0000000002047 SCF= 30 Eeigen=-228.5356967050304 (Hartree) NormRD= 0.0000000002041 SCF= 31 Eeigen=-228.5356965719469 (Hartree) NormRD= 0.0000000002035 SCF= 32 Eeigen=-228.5356964390828 (Hartree) NormRD= 0.0000000002030 SCF= 33 Eeigen=-228.5356963064375 (Hartree) NormRD= 0.0000000002024 SCF= 34 Eeigen=-228.5356961740044 (Hartree) NormRD= 0.0000000002018 SCF= 35 Eeigen=-228.5356960417917 (Hartree) NormRD= 0.0000000002013 SCF= 36 Eeigen=-228.5356959097938 (Hartree) NormRD= 0.0000000002007 SCF= 37 Eeigen=-228.5356957780102 (Hartree) NormRD= 0.0000000002002 SCF= 38 Eeigen=-228.5356956464443 (Hartree) NormRD= 0.0000000001996 SCF= 39 Eeigen=-228.5356955150912 (Hartree) NormRD= 0.0000000001991 SCF= 40 Eeigen=-228.5356953839546 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -88.1118887568867 n= 2 l= 0 -7.7480055225620 n= 2 l= 1 -5.7522750050411 n= 3 l= 0 -0.6322530090450 n= 3 l= 1 -0.2594376941801 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -228.5356953839546 Ekin = 398.5897227698472 EHart = 177.3234121107139 Exc = -24.2308562005035 Eec = -949.7425512331790 Etot = Ekin + EHart + Exc + Eec Etot = -398.0602725531213 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.63068594603235 l mu 0 1 0.06066327434299 l mu 0 2 0.50956105566089 l mu 0 3 1.19661431217961 l mu 0 4 2.09231277285084 l mu 1 0 -0.25796558482997 l mu 1 1 0.16239288048137 l mu 1 2 0.64129792237151 l mu 1 3 1.34388546728329 l mu 1 4 2.25053964087792 l mu 2 0 0.13701213687553 l mu 2 1 0.41048131229824 l mu 2 2 0.89082371410588 l mu 2 3 1.57974151702247 l mu 2 4 2.47249520580841 l mu 3 0 0.35536930710456 l mu 3 1 0.82134333202434 l mu 3 2 1.46683343455237 l mu 3 3 2.30371266947310 l mu 3 4 3.34096380877167 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5