*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sn6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 50 max.ocupied.N 5 total.electron 50.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.140 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.50000 local.origin.ratio 3.70000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-4216.5000531140404 (Hartree) NormRD=27855.1570154541878 SCF= 2 Eeigen=-4214.2584646216756 (Hartree) NormRD=27829.2883824841956 SCF= 3 Eeigen=-4297.5668607743355 (Hartree) NormRD=9397.2021983569775 SCF= 4 Eeigen=-4068.8721008691714 (Hartree) NormRD=3080.5943239198568 SCF= 5 Eeigen=-3782.3449535189343 (Hartree) NormRD=952.8858572093255 SCF= 6 Eeigen=-3772.1689654201778 (Hartree) NormRD=326.0307852945289 SCF= 7 Eeigen=-3762.2324424540716 (Hartree) NormRD=112.5258242925059 SCF= 8 Eeigen=-3754.4743545385022 (Hartree) NormRD= 39.0960387937813 SCF= 9 Eeigen=-3749.7415318783146 (Hartree) NormRD= 13.6434620941522 SCF= 10 Eeigen=-3746.9955802418549 (Hartree) NormRD= 4.7771364225108 SCF= 11 Eeigen=-3745.4116909196277 (Hartree) NormRD= 1.6770682268878 SCF= 12 Eeigen=-3744.4950519463014 (Hartree) NormRD= 0.5901214499281 SCF= 13 Eeigen=-3743.9627679813580 (Hartree) NormRD= 0.2079921991380 SCF= 14 Eeigen=-3743.6532485238913 (Hartree) NormRD= 0.0734189511822 SCF= 15 Eeigen=-3743.4729094543682 (Hartree) NormRD= 0.0259493554598 SCF= 16 Eeigen=-3743.3674342696481 (Hartree) NormRD= 0.0091816998100 SCF= 17 Eeigen=-3743.3057190686413 (Hartree) NormRD= 0.0032518563267 SCF= 18 Eeigen=-3743.2695609495167 (Hartree) NormRD= 0.0011526491117 SCF= 19 Eeigen=-3743.2486221517261 (Hartree) NormRD= 0.0004088603987 SCF= 20 Eeigen=-3743.2361833926047 (Hartree) NormRD= 0.0001451166002 SCF= 21 Eeigen=-3743.2288594733982 (Hartree) NormRD= 0.0000515333052 SCF= 22 Eeigen=-3743.2245480088159 (Hartree) NormRD= 0.0000183086112 SCF= 23 Eeigen=-3743.2220086180828 (Hartree) NormRD= 0.0000065071431 SCF= 24 Eeigen=-3743.2205119830433 (Hartree) NormRD= 0.0000023134872 SCF= 25 Eeigen=-3743.2196294198998 (Hartree) NormRD= 0.0000008227404 SCF= 26 Eeigen=-3743.2191087418837 (Hartree) NormRD= 0.0000002926574 SCF= 27 Eeigen=-3743.2187992475742 (Hartree) NormRD= 0.0000001041201 SCF= 28 Eeigen=-3743.2186189371000 (Hartree) NormRD= 0.0000000370492 SCF= 29 Eeigen=-3743.2185120957856 (Hartree) NormRD= 0.0000000131842 SCF= 30 Eeigen=-3743.2184494481585 (Hartree) NormRD= 0.0000000046924 SCF= 31 Eeigen=-3743.2184122762910 (Hartree) NormRD= 0.0000000016702 SCF= 32 Eeigen=-3743.2183903110304 (Hartree) NormRD= 0.0000000005945 SCF= 33 Eeigen=-3743.2183773418360 (Hartree) NormRD= 0.0000000002116 SCF= 34 Eeigen=-3743.2183727910615 (Hartree) NormRD= 0.0000000001223 SCF= 35 Eeigen=-3743.2183720627531 (Hartree) NormRD= 0.0000000001102 SCF= 36 Eeigen=-3743.2183719782770 (Hartree) NormRD= 0.0000000001088 SCF= 37 Eeigen=-3743.2183719646428 (Hartree) NormRD= 0.0000000001086 SCF= 38 Eeigen=-3743.2183719509931 (Hartree) NormRD= 0.0000000001084 SCF= 39 Eeigen=-3743.2183719374079 (Hartree) NormRD= 0.0000000001082 SCF= 40 Eeigen=-3743.2183719238074 (Hartree) NormRD= 0.0000000001080 SCF= 41 Eeigen=-3743.2183719102272 (Hartree) NormRD= 0.0000000001077 SCF= 42 Eeigen=-3743.2183718966385 (Hartree) NormRD= 0.0000000001075 SCF= 43 Eeigen=-3743.2183718830961 (Hartree) NormRD= 0.0000000001073 SCF= 44 Eeigen=-3743.2183718695437 (Hartree) NormRD= 0.0000000001071 SCF= 45 Eeigen=-3743.2183718560018 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -1063.4330716506652 n= 2 l= 0 -160.6128489424500 n= 2 l= 1 -144.4236754893236 n= 3 l= 0 -30.9292351380511 n= 3 l= 1 -25.6687088193144 n= 3 l= 2 -17.3393411201023 n= 4 l= 0 -4.8544389780953 n= 4 l= 1 -3.2608086267648 n= 4 l= 2 -0.9113387573900 n= 5 l= 0 -0.3629169271572 n= 5 l= 1 -0.1036960979124 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3743.2183718560018 Ekin = 6451.3070112224605 EHart = 2481.8657130154606 Exc = -159.7362644110789 Eec = -14946.4186257568999 Etot = Ekin + EHart + Exc + Eec Etot = -6172.9821659300578 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.36191900872795 l mu 0 1 0.22126150606296 l mu 0 2 0.97201506336854 l mu 0 3 2.00179177615941 l mu 0 4 3.21808535610314 l mu 1 0 -0.10245471238871 l mu 1 1 0.39389825865319 l mu 1 2 1.17261804499239 l mu 1 3 2.17202931586512 l mu 1 4 3.34089623693506 l mu 2 0 -0.90610273252325 l mu 2 1 0.19886575245751 l mu 2 2 0.75935458002654 l mu 2 3 1.63980108459348 l mu 2 4 2.81496491638207 l mu 3 0 0.40375994769201 l mu 3 1 0.90835221022113 l mu 3 2 1.54662697525119 l mu 3 3 2.43676606756550 l mu 3 4 3.63954940450517 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5