*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sr9.0 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 2.398 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 9.00000 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=-2463.7107642600240 (Hartree) NormRD=8882.6260580874296 SCF= 2 Eeigen=-2218.5710094822607 (Hartree) NormRD=8457.6169444362295 SCF= 3 Eeigen=-2215.1809994665255 (Hartree) NormRD=8089.5986137716300 SCF= 4 Eeigen=-2207.5565436770407 (Hartree) NormRD=1958.4955892436767 SCF= 5 Eeigen=-1921.6790350228071 (Hartree) NormRD=275.8683453237101 SCF= 6 Eeigen=-1886.5484354980129 (Hartree) NormRD= 39.3051147594305 SCF= 7 Eeigen=-1888.4626693259302 (Hartree) NormRD= 5.7501396858382 SCF= 8 Eeigen=-1886.5132702951594 (Hartree) NormRD= 0.8587224523687 SCF= 9 Eeigen=-1886.2440087733050 (Hartree) NormRD= 0.1304353157668 SCF= 10 Eeigen=-1886.0829297953071 (Hartree) NormRD= 0.0199796880848 SCF= 11 Eeigen=-1886.0403883592974 (Hartree) NormRD= 0.0030818604708 SCF= 12 Eeigen=-1886.0244165642921 (Hartree) NormRD= 0.0004769015069 SCF= 13 Eeigen=-1886.0197610118510 (Hartree) NormRD= 0.0000739514947 SCF= 14 Eeigen=-1886.0183954763309 (Hartree) NormRD= 0.0000114750757 SCF= 15 Eeigen=-1886.0180917835553 (Hartree) NormRD= 0.0000017808628 SCF= 16 Eeigen=-1886.0180661019888 (Hartree) NormRD= 0.0000002763041 SCF= 17 Eeigen=-1886.0180970756733 (Hartree) NormRD= 0.0000000428513 SCF= 18 Eeigen=-1886.0181265922622 (Hartree) NormRD= 0.0000000066426 SCF= 19 Eeigen=-1886.0181456281564 (Hartree) NormRD= 0.0000000010292 SCF= 20 Eeigen=-1886.0181562787498 (Hartree) NormRD= 0.0000000001594 SCF= 21 Eeigen=-1886.0181618194733 (Hartree) NormRD= 0.0000000000247 SCF= 22 Eeigen=-1886.0181622589223 (Hartree) NormRD= 0.0000000000201 SCF= 23 Eeigen=-1886.0181622688676 (Hartree) NormRD= 0.0000000000200 SCF= 24 Eeigen=-1886.0181622730815 (Hartree) NormRD= 0.0000000000200 SCF= 25 Eeigen=-1886.0181622772807 (Hartree) NormRD= 0.0000000000200 SCF= 26 Eeigen=-1886.0181622814825 (Hartree) NormRD= 0.0000000000199 SCF= 27 Eeigen=-1886.0181622856760 (Hartree) NormRD= 0.0000000000199 SCF= 28 Eeigen=-1886.0181622898676 (Hartree) NormRD= 0.0000000000198 SCF= 29 Eeigen=-1886.0181622940609 (Hartree) NormRD= 0.0000000000198 SCF= 30 Eeigen=-1886.0181622982454 (Hartree) NormRD= 0.0000000000198 SCF= 31 Eeigen=-1886.0181623024262 (Hartree) NormRD= 0.0000000000197 SCF= 32 Eeigen=-1886.0181623066071 (Hartree) NormRD= 0.0000000000197 SCF= 33 Eeigen=-1886.0181623107733 (Hartree) NormRD= 0.0000000000196 SCF= 34 Eeigen=-1886.0181623149440 (Hartree) NormRD= 0.0000000000196 SCF= 35 Eeigen=-1886.0181623191115 (Hartree) NormRD= 0.0000000000196 SCF= 36 Eeigen=-1886.0181623232806 (Hartree) NormRD= 0.0000000000195 SCF= 37 Eeigen=-1886.0181623274400 (Hartree) NormRD= 0.0000000000195 SCF= 38 Eeigen=-1886.0181623315896 (Hartree) NormRD= 0.0000000000194 SCF= 39 Eeigen=-1886.0181623357428 (Hartree) NormRD= 0.0000000000194 SCF= 40 Eeigen=-1886.0181623398976 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -584.5548381630533 n= 2 l= 0 -79.1816080466680 n= 2 l= 1 -70.4454294508724 n= 3 l= 0 -12.2055559300272 n= 3 l= 1 -9.4060037474442 n= 3 l= 2 -4.6842926056704 n= 4 l= 0 -1.4856031863907 n= 4 l= 1 -0.8284945056215 n= 5 l= 0 -0.1202297036433 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1886.0181623398976 Ekin = 3258.4105523921062 EHart = 1324.3668816462468 Exc = -101.3538536184170 Eec = -7658.8408797153506 Etot = Ekin + EHart + Exc + Eec Etot = -3177.4172992954145 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.48331643895149 l mu 0 1 -0.12043801911073 l mu 0 2 0.16038117143563 l mu 0 3 0.58305293961072 l mu 0 4 1.16799092998342 l mu 1 0 -0.82626261822390 l mu 1 1 -0.02002483885597 l mu 1 2 0.26500986999058 l mu 1 3 0.71404469753345 l mu 1 4 1.31901428812431 l mu 2 0 -0.03534988268892 l mu 2 1 0.16051780315558 l mu 2 2 0.50038073582069 l mu 2 3 0.98987430513377 l mu 2 4 1.62049617475444 l mu 3 0 0.18782734950541 l mu 3 1 0.48151704023393 l mu 3 2 0.87945572268057 l mu 3 3 1.39222763288719 l mu 3 4 2.03243800032239 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5