*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name B5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 5 max.ocupied.N 2 total.electron 5.0000 valence.electron 3.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 1.946 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 0.00000000000100 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.40000 local.origin.ratio 4.00000 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 0.15000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 5.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.75000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-13.8148862411462 (Hartree) NormRD= 0.0020363811316 SCF= 2 Eeigen=-13.9335295069965 (Hartree) NormRD= 0.0016007320518 SCF= 3 Eeigen=-13.9315236602317 (Hartree) NormRD= 0.0015780864965 SCF= 4 Eeigen=-13.7907167381956 (Hartree) NormRD= 0.0004068331235 SCF= 5 Eeigen=-13.6864359273532 (Hartree) NormRD= 0.0000600926668 SCF= 6 Eeigen=-13.6379998178940 (Hartree) NormRD= 0.0000117024679 SCF= 7 Eeigen=-13.6200604253886 (Hartree) NormRD= 0.0000022184980 SCF= 8 Eeigen=-13.6167940722751 (Hartree) NormRD= 0.0000001091567 SCF= 9 Eeigen=-13.6166726564116 (Hartree) NormRD= 0.0000000041438 SCF= 10 Eeigen=-13.6165661939107 (Hartree) NormRD= 0.0000000002197 SCF= 11 Eeigen=-13.6165670973205 (Hartree) NormRD= 0.0000000000083 SCF= 12 Eeigen=-13.6165664366190 (Hartree) NormRD= 0.0000000000057 SCF= 13 Eeigen=-13.6165664321121 (Hartree) NormRD= 0.0000000000056 SCF= 14 Eeigen=-13.6165664290350 (Hartree) NormRD= 0.0000000000056 SCF= 15 Eeigen=-13.6165664259611 (Hartree) NormRD= 0.0000000000056 SCF= 16 Eeigen=-13.6165664228904 (Hartree) NormRD= 0.0000000000056 SCF= 17 Eeigen=-13.6165664198228 (Hartree) NormRD= 0.0000000000056 SCF= 18 Eeigen=-13.6165664167582 (Hartree) NormRD= 0.0000000000056 SCF= 19 Eeigen=-13.6165664136969 (Hartree) NormRD= 0.0000000000056 SCF= 20 Eeigen=-13.6165664106388 (Hartree) NormRD= 0.0000000000056 SCF= 21 Eeigen=-13.6165664075837 (Hartree) NormRD= 0.0000000000055 SCF= 22 Eeigen=-13.6165664045318 (Hartree) NormRD= 0.0000000000055 SCF= 23 Eeigen=-13.6165664014830 (Hartree) NormRD= 0.0000000000055 SCF= 24 Eeigen=-13.6165663984372 (Hartree) NormRD= 0.0000000000055 SCF= 25 Eeigen=-13.6165663953947 (Hartree) NormRD= 0.0000000000055 SCF= 26 Eeigen=-13.6165663923552 (Hartree) NormRD= 0.0000000000055 SCF= 27 Eeigen=-13.6165663893188 (Hartree) NormRD= 0.0000000000055 SCF= 28 Eeigen=-13.6165663862856 (Hartree) NormRD= 0.0000000000055 SCF= 29 Eeigen=-13.6165663832555 (Hartree) NormRD= 0.0000000000055 SCF= 30 Eeigen=-13.6165663802285 (Hartree) NormRD= 0.0000000000054 SCF= 31 Eeigen=-13.6165663772044 (Hartree) NormRD= 0.0000000000054 SCF= 32 Eeigen=-13.6165663741837 (Hartree) NormRD= 0.0000000000054 SCF= 33 Eeigen=-13.6165663711659 (Hartree) NormRD= 0.0000000000054 SCF= 34 Eeigen=-13.6165663681513 (Hartree) NormRD= 0.0000000000054 SCF= 35 Eeigen=-13.6165663651397 (Hartree) NormRD= 0.0000000000054 SCF= 36 Eeigen=-13.6165663621312 (Hartree) NormRD= 0.0000000000054 SCF= 37 Eeigen=-13.6165663591257 (Hartree) NormRD= 0.0000000000054 SCF= 38 Eeigen=-13.6165663561235 (Hartree) NormRD= 0.0000000000054 SCF= 39 Eeigen=-13.6165663531242 (Hartree) NormRD= 0.0000000000054 SCF= 40 Eeigen=-13.6165663501280 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -6.4839510332534 n= 2 l= 0 -0.2902870936800 n= 2 l= 1 -0.0680900962613 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -13.6165663501280 Ekin = 24.4043822113868 EHart = 11.8380133129597 Exc = -3.5864804225502 Eec = -56.9782096569534 Etot = Ekin + EHart + Exc + Eec Etot = -24.3222945551572 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.28926115028068 l mu 0 1 0.48191692518619 l mu 0 2 1.65566320026308 l mu 0 3 3.26868897011136 l mu 0 4 5.24845839771398 l mu 1 0 -0.06716338831487 l mu 1 1 0.57522926261559 l mu 1 2 1.66888654605116 l mu 1 3 3.23086256463287 l mu 1 4 5.26255007501006 l mu 2 0 0.45412414702253 l mu 2 1 1.34520801438824 l mu 2 2 2.68596699824485 l mu 2 3 4.47294551448619 l mu 2 4 6.70130620836935 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5