*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ar6.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 18 max.ocupied.N 3 total.electron 18.0000 valence.electron 8.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.60000 local.origin.ratio 3.10000 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 0.02000 pcc.ratio.origin 15.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 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 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-305.9334877123150 (Hartree) NormRD= 0.3268336730987 SCF= 2 Eeigen=-305.6461608347385 (Hartree) NormRD= 0.2806702153032 SCF= 3 Eeigen=-305.6395290864664 (Hartree) NormRD= 0.2765311905004 SCF= 4 Eeigen=-305.1953245350434 (Hartree) NormRD= 0.0689582634630 SCF= 5 Eeigen=-305.0842940791940 (Hartree) NormRD= 0.0080669251490 SCF= 6 Eeigen=-305.0623150490862 (Hartree) NormRD= 0.0005430766126 SCF= 7 Eeigen=-305.0543774736126 (Hartree) NormRD= 0.0000235256924 SCF= 8 Eeigen=-305.0547239569050 (Hartree) NormRD= 0.0000008303388 SCF= 9 Eeigen=-305.0537098110060 (Hartree) NormRD= 0.0000000286667 SCF= 10 Eeigen=-305.0541625592466 (Hartree) NormRD= 0.0000000013537 SCF= 11 Eeigen=-305.0538649893413 (Hartree) NormRD= 0.0000000001072 SCF= 12 Eeigen=-305.0540366368538 (Hartree) NormRD= 0.0000000000310 SCF= 13 Eeigen=-305.0540255831833 (Hartree) NormRD= 0.0000000000216 SCF= 14 Eeigen=-305.0540252993408 (Hartree) NormRD= 0.0000000000213 SCF= 15 Eeigen=-305.0540251929898 (Hartree) NormRD= 0.0000000000213 SCF= 16 Eeigen=-305.0540250868542 (Hartree) NormRD= 0.0000000000212 SCF= 17 Eeigen=-305.0540249809274 (Hartree) NormRD= 0.0000000000211 SCF= 18 Eeigen=-305.0540248752148 (Hartree) NormRD= 0.0000000000210 SCF= 19 Eeigen=-305.0540247697102 (Hartree) NormRD= 0.0000000000209 SCF= 20 Eeigen=-305.0540246644164 (Hartree) NormRD= 0.0000000000209 SCF= 21 Eeigen=-305.0540245593311 (Hartree) NormRD= 0.0000000000208 SCF= 22 Eeigen=-305.0540244544559 (Hartree) NormRD= 0.0000000000207 SCF= 23 Eeigen=-305.0540243497882 (Hartree) NormRD= 0.0000000000206 SCF= 24 Eeigen=-305.0540242453291 (Hartree) NormRD= 0.0000000000205 SCF= 25 Eeigen=-305.0540241410779 (Hartree) NormRD= 0.0000000000205 SCF= 26 Eeigen=-305.0540240370416 (Hartree) NormRD= 0.0000000000204 SCF= 27 Eeigen=-305.0540239332009 (Hartree) NormRD= 0.0000000000203 SCF= 28 Eeigen=-305.0540238295708 (Hartree) NormRD= 0.0000000000202 SCF= 29 Eeigen=-305.0540237261603 (Hartree) NormRD= 0.0000000000201 SCF= 30 Eeigen=-305.0540236229327 (Hartree) NormRD= 0.0000000000201 SCF= 31 Eeigen=-305.0540235199215 (Hartree) NormRD= 0.0000000000200 SCF= 32 Eeigen=-305.0540234171157 (Hartree) NormRD= 0.0000000000199 SCF= 33 Eeigen=-305.0540233145107 (Hartree) NormRD= 0.0000000000198 SCF= 34 Eeigen=-305.0540232121142 (Hartree) NormRD= 0.0000000000198 SCF= 35 Eeigen=-305.0540231099236 (Hartree) NormRD= 0.0000000000197 SCF= 36 Eeigen=-305.0540230079313 (Hartree) NormRD= 0.0000000000196 SCF= 37 Eeigen=-305.0540229061469 (Hartree) NormRD= 0.0000000000195 SCF= 38 Eeigen=-305.0540228045609 (Hartree) NormRD= 0.0000000000195 SCF= 39 Eeigen=-305.0540227031801 (Hartree) NormRD= 0.0000000000194 SCF= 40 Eeigen=-305.0540226019972 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -114.3007240215914 n= 2 l= 0 -10.8738468858245 n= 2 l= 1 -8.4458704064972 n= 3 l= 0 -0.8846828191582 n= 3 l= 1 -0.3767154516443 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -305.0540226019972 Ekin = 529.5442954134604 EHart = 232.4908019752800 Exc = -29.3780822297866 Eec = -1260.7338805426843 Etot = Ekin + EHart + Exc + Eec Etot = -528.0768653837305 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.88256073170798 l mu 0 1 0.13239510298454 l mu 0 2 0.85756592202718 l mu 0 3 1.95827124055703 l mu 0 4 3.38494403372921 l mu 1 0 -0.37448501286672 l mu 1 1 0.27684100576954 l mu 1 2 1.04105646914806 l mu 1 3 2.15739662686597 l mu 1 4 3.59427230929495 l mu 2 0 0.22500263373008 l mu 2 1 0.63143299063570 l mu 2 2 1.39415967606701 l mu 2 3 2.51590602834251 l mu 2 4 3.98792963086167 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5