*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sr10.0 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 2.485 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 10.00000 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=-2463.7183259459448 (Hartree) NormRD=8883.1299213434522 SCF= 2 Eeigen=-2218.5923034350731 (Hartree) NormRD=8457.5383316364841 SCF= 3 Eeigen=-2215.2034816688715 (Hartree) NormRD=8089.9924474091231 SCF= 4 Eeigen=-2207.6063424327772 (Hartree) NormRD=1959.0143141044030 SCF= 5 Eeigen=-1921.9738388816882 (Hartree) NormRD=275.9275167916624 SCF= 6 Eeigen=-1886.5303515302994 (Hartree) NormRD= 39.3057042326765 SCF= 7 Eeigen=-1888.5445831928625 (Hartree) NormRD= 5.7485817995945 SCF= 8 Eeigen=-1886.6954961660581 (Hartree) NormRD= 0.8582022754751 SCF= 9 Eeigen=-1886.5113471293816 (Hartree) NormRD= 0.1303630152864 SCF= 10 Eeigen=-1886.3945776046321 (Hartree) NormRD= 0.0199539084376 SCF= 11 Eeigen=-1886.3720458073137 (Hartree) NormRD= 0.0030781266123 SCF= 12 Eeigen=-1886.3640541123402 (Hartree) NormRD= 0.0004763816064 SCF= 13 Eeigen=-1886.3626952114541 (Hartree) NormRD= 0.0000738872111 SCF= 14 Eeigen=-1886.3626231037597 (Hartree) NormRD= 0.0000114679842 SCF= 15 Eeigen=-1886.3628334573268 (Hartree) NormRD= 0.0000017802807 SCF= 16 Eeigen=-1886.3630086101298 (Hartree) NormRD= 0.0000002762988 SCF= 17 Eeigen=-1886.3631180127147 (Hartree) NormRD= 0.0000000428650 SCF= 18 Eeigen=-1886.3631779580451 (Hartree) NormRD= 0.0000000066470 SCF= 19 Eeigen=-1886.3632088615445 (Hartree) NormRD= 0.0000000010303 SCF= 20 Eeigen=-1886.3632241138412 (Hartree) NormRD= 0.0000000001596 SCF= 21 Eeigen=-1886.3632314429431 (Hartree) NormRD= 0.0000000000247 SCF= 22 Eeigen=-1886.3632319939300 (Hartree) NormRD= 0.0000000000202 SCF= 23 Eeigen=-1886.3632320063878 (Hartree) NormRD= 0.0000000000201 SCF= 24 Eeigen=-1886.3632320116371 (Hartree) NormRD= 0.0000000000200 SCF= 25 Eeigen=-1886.3632320168817 (Hartree) NormRD= 0.0000000000200 SCF= 26 Eeigen=-1886.3632320221175 (Hartree) NormRD= 0.0000000000200 SCF= 27 Eeigen=-1886.3632320273482 (Hartree) NormRD= 0.0000000000199 SCF= 28 Eeigen=-1886.3632320325876 (Hartree) NormRD= 0.0000000000199 SCF= 29 Eeigen=-1886.3632320378108 (Hartree) NormRD= 0.0000000000198 SCF= 30 Eeigen=-1886.3632320430349 (Hartree) NormRD= 0.0000000000198 SCF= 31 Eeigen=-1886.3632320482470 (Hartree) NormRD= 0.0000000000198 SCF= 32 Eeigen=-1886.3632320534537 (Hartree) NormRD= 0.0000000000197 SCF= 33 Eeigen=-1886.3632320586587 (Hartree) NormRD= 0.0000000000197 SCF= 34 Eeigen=-1886.3632320638681 (Hartree) NormRD= 0.0000000000196 SCF= 35 Eeigen=-1886.3632320690610 (Hartree) NormRD= 0.0000000000196 SCF= 36 Eeigen=-1886.3632320742563 (Hartree) NormRD= 0.0000000000196 SCF= 37 Eeigen=-1886.3632320794463 (Hartree) NormRD= 0.0000000000195 SCF= 38 Eeigen=-1886.3632320846314 (Hartree) NormRD= 0.0000000000195 SCF= 39 Eeigen=-1886.3632320898048 (Hartree) NormRD= 0.0000000000194 SCF= 40 Eeigen=-1886.3632320949828 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -584.5670241815230 n= 2 l= 0 -79.1912379703729 n= 2 l= 1 -70.4549234766752 n= 3 l= 0 -12.2145844628861 n= 3 l= 1 -9.4151991544507 n= 3 l= 2 -4.6931708334967 n= 4 l= 0 -1.4941762831863 n= 4 l= 1 -0.8369038979627 n= 5 l= 0 -0.1276593947734 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1886.3632320949828 Ekin = 3258.3632775914452 EHart = 1324.0476044597117 Exc = -101.3455463719718 Eec = -7658.5108943970918 Etot = Ekin + EHart + Exc + Eec Etot = -3177.4455587179068 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.49187247005975 l mu 0 1 -0.12786472315896 l mu 0 2 0.10381920017692 l mu 0 3 0.43159271599451 l mu 0 4 0.89169034989805 l mu 1 0 -0.83465010660631 l mu 1 1 -0.03354963799115 l mu 1 2 0.18953897708115 l mu 1 3 0.54067224403604 l mu 1 4 1.01884310273038 l mu 2 0 -0.04327579590737 l mu 2 1 0.11876966666240 l mu 2 2 0.38618317563778 l mu 2 3 0.77511942165258 l mu 2 4 1.27905587823461 l mu 3 0 0.15074420649206 l mu 3 1 0.38902681916658 l mu 3 2 0.71532403763713 l mu 3 3 1.13145800420538 l mu 3 4 1.64751478258136 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5