*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name S6.0 Log.print OFF <<< Calculation type >>> 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 2.079 grid.num 8000 grid.num.output 2000 <<< SCF >>> scf.maxIter 30 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 0.00000010000000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.type Polynomial local.part.vps 2 local.cutoff 1.76000 local.origin.ratio 2.50000 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.30000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 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=-232.2845259727362 (Hartree) NormRD= 0.0210519037481 SCF= 2 Eeigen=-232.1141037225638 (Hartree) NormRD= 0.0137428092686 SCF= 3 Eeigen=-232.0947380208534 (Hartree) NormRD= 0.0135910865352 SCF= 4 Eeigen=-230.3509090092245 (Hartree) NormRD= 0.0038014130054 SCF= 5 Eeigen=-228.9162093572206 (Hartree) NormRD= 0.0010981486340 SCF= 6 Eeigen=-228.0269891765795 (Hartree) NormRD= 0.0004364556176 SCF= 7 Eeigen=-227.6710806829477 (Hartree) NormRD= 0.0000298465796 SCF= 8 Eeigen=-227.6421816028087 (Hartree) NormRD= 0.0000010778403 SCF= 9 Eeigen=-227.6139306166458 (Hartree) NormRD= 0.0000002438111 SCF= 10 Eeigen=-227.6189952989625 (Hartree) NormRD= 0.0000000372948 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -87.8241294537686 n= 2 l= 0 -7.6846433099901 n= 2 l= 1 -5.7323838072847 n= 3 l= 0 -0.6138965679186 n= 3 l= 1 -0.2448384479749 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -227.6189952989625 Ekin = 395.5114431065184 EHart = 177.1883233539423 Exc = -24.1772091064609 Eec = -945.5494764131503 Etot = Ekin + EHart + Exc + Eec Etot = -397.0269190591505 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.61296955964075 l mu 0 1 0.17459724870058 l mu 0 2 0.94326555629239 l mu 0 3 2.03853768416138 l mu 0 4 3.38208687496508 l mu 1 0 -0.24354168827708 l mu 1 1 0.32545849348914 l mu 1 2 1.13336621084452 l mu 1 3 2.27678382995447 l mu 1 4 3.72393426870858 l mu 2 0 0.23712518884333 l mu 2 1 0.77815100339815 l mu 2 2 1.69298071236725 l mu 2 3 2.97041190561396 l mu 2 4 4.58575921682817 l mu 3 0 0.54659387055952 l mu 3 1 1.28128155391762 l mu 3 2 2.31809507406137 l mu 3 3 3.68977755031836 l mu 3 4 5.40542377861337 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5