*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sr11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 38 max.ocupied.N 5 total.electron 38.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.565 grid.num 11000 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 0.60000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000001 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 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 0.01000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 11.00000 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=-2463.7252819694918 (Hartree) NormRD=8880.0778406684221 SCF= 2 Eeigen=-2218.6118242972798 (Hartree) NormRD=8457.4662715400827 SCF= 3 Eeigen=-2215.2193870511501 (Hartree) NormRD=8087.5490424550408 SCF= 4 Eeigen=-2207.5139733976257 (Hartree) NormRD=1958.1972544770410 SCF= 5 Eeigen=-1922.3958625019463 (Hartree) NormRD=275.7091298780821 SCF= 6 Eeigen=-1886.4890825968528 (Hartree) NormRD= 39.2697103525031 SCF= 7 Eeigen=-1888.5826438218519 (Hartree) NormRD= 5.7428836348314 SCF= 8 Eeigen=-1886.7774560956379 (Hartree) NormRD= 0.8571629444299 SCF= 9 Eeigen=-1886.6216090063349 (Hartree) NormRD= 0.1311003291667 SCF= 10 Eeigen=-1886.5533478982609 (Hartree) NormRD= 0.0197006452851 SCF= 11 Eeigen=-1886.5470456015953 (Hartree) NormRD= 0.0030404973417 SCF= 12 Eeigen=-1886.5441154984378 (Hartree) NormRD= 0.0004704003245 SCF= 13 Eeigen=-1886.5449988013731 (Hartree) NormRD= 0.0000729581042 SCF= 14 Eeigen=-1886.5457453507627 (Hartree) NormRD= 0.0000113248294 SCF= 15 Eeigen=-1886.5462735193296 (Hartree) NormRD= 0.0000017584069 SCF= 16 Eeigen=-1886.5465674945128 (Hartree) NormRD= 0.0000002729646 SCF= 17 Eeigen=-1886.5467219042371 (Hartree) NormRD= 0.0000000423578 SCF= 18 Eeigen=-1886.5467987832278 (Hartree) NormRD= 0.0000000065700 SCF= 19 Eeigen=-1886.5468359999857 (Hartree) NormRD= 0.0000000010186 SCF= 20 Eeigen=-1886.5468536186652 (Hartree) NormRD= 0.0000000001579 SCF= 21 Eeigen=-1886.5468618306325 (Hartree) NormRD= 0.0000000000245 SCF= 22 Eeigen=-1886.5468624275097 (Hartree) NormRD= 0.0000000000200 SCF= 23 Eeigen=-1886.5468624408654 (Hartree) NormRD= 0.0000000000199 SCF= 24 Eeigen=-1886.5468624466098 (Hartree) NormRD= 0.0000000000199 SCF= 25 Eeigen=-1886.5468624523451 (Hartree) NormRD= 0.0000000000198 SCF= 26 Eeigen=-1886.5468624580888 (Hartree) NormRD= 0.0000000000198 SCF= 27 Eeigen=-1886.5468624638190 (Hartree) NormRD= 0.0000000000197 SCF= 28 Eeigen=-1886.5468624695463 (Hartree) NormRD= 0.0000000000197 SCF= 29 Eeigen=-1886.5468624752675 (Hartree) NormRD= 0.0000000000197 SCF= 30 Eeigen=-1886.5468624809878 (Hartree) NormRD= 0.0000000000196 SCF= 31 Eeigen=-1886.5468624866974 (Hartree) NormRD= 0.0000000000196 SCF= 32 Eeigen=-1886.5468624924015 (Hartree) NormRD= 0.0000000000196 SCF= 33 Eeigen=-1886.5468624981036 (Hartree) NormRD= 0.0000000000195 SCF= 34 Eeigen=-1886.5468625038004 (Hartree) NormRD= 0.0000000000195 SCF= 35 Eeigen=-1886.5468625094975 (Hartree) NormRD= 0.0000000000194 SCF= 36 Eeigen=-1886.5468625151736 (Hartree) NormRD= 0.0000000000194 SCF= 37 Eeigen=-1886.5468625208550 (Hartree) NormRD= 0.0000000000194 SCF= 38 Eeigen=-1886.5468625265325 (Hartree) NormRD= 0.0000000000193 SCF= 39 Eeigen=-1886.5468625322035 (Hartree) NormRD= 0.0000000000193 SCF= 40 Eeigen=-1886.5468625378717 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -584.5745652188650 n= 2 l= 0 -79.1964688742698 n= 2 l= 1 -70.4600257013946 n= 3 l= 0 -12.2193066353560 n= 3 l= 1 -9.4200764376455 n= 3 l= 2 -4.6977589415356 n= 4 l= 0 -1.4986752045816 n= 4 l= 1 -0.8413465460507 n= 5 l= 0 -0.1312745729132 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1886.5468625378717 Ekin = 3258.3371726882051 EHart = 1323.8858151873396 Exc = -101.3415170652060 Eec = -7658.3500598468690 Etot = Ekin + EHart + Exc + Eec Etot = -3177.4685890365304 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.49635391674329 l mu 0 1 -0.13147699007048 l mu 0 2 0.06858925894490 l mu 0 3 0.32855805307363 l mu 0 4 0.69857258088335 l mu 1 0 -0.83907359583417 l mu 1 1 -0.04076566613762 l mu 1 2 0.13987486078253 l mu 1 3 0.42074495934214 l mu 1 4 0.80706414026780 l mu 2 0 -0.04742600234102 l mu 2 1 0.09132384529530 l mu 2 2 0.30643979753210 l mu 2 3 0.62221305691754 l mu 2 4 1.03340188317377 l mu 3 0 0.12477226268248 l mu 3 1 0.32114029016832 l mu 3 2 0.59376484758191 l mu 3 3 0.93957634350905 l mu 3 4 1.36511438870390 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5