*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Al5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 13 max.ocupied.N 3 total.electron 13.0000 valence.electron 9.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 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 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 3 local.type Polynomial local.part.vps 4 local.cutoff 1.40000 local.origin.ratio 4.90000 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 0.10000 pcc.ratio.origin 1.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 5.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-152.7641735053338 (Hartree) NormRD= 12.9630050453771 SCF= 2 Eeigen=-152.7151325623176 (Hartree) NormRD= 12.6743574375145 SCF= 3 Eeigen=-151.4048837847410 (Hartree) NormRD= 11.2375071466567 SCF= 4 Eeigen=-140.7446125595308 (Hartree) NormRD= 2.7409763027520 SCF= 5 Eeigen=-135.1479375656627 (Hartree) NormRD= 0.4241313384876 SCF= 6 Eeigen=-133.7134684261800 (Hartree) NormRD= 0.0502800834759 SCF= 7 Eeigen=-133.4207450785848 (Hartree) NormRD= 0.0036667145837 SCF= 8 Eeigen=-133.3298998751371 (Hartree) NormRD= 0.0001630185131 SCF= 9 Eeigen=-133.3147566996834 (Hartree) NormRD= 0.0000052157875 SCF= 10 Eeigen=-133.3110098514449 (Hartree) NormRD= 0.0000001520519 SCF= 11 Eeigen=-133.3107346949763 (Hartree) NormRD= 0.0000000050525 SCF= 12 Eeigen=-133.3106176426107 (Hartree) NormRD= 0.0000000002499 SCF= 13 Eeigen=-133.3105245088147 (Hartree) NormRD= 0.0000000000241 SCF= 14 Eeigen=-133.3105317313916 (Hartree) NormRD= 0.0000000000122 SCF= 15 Eeigen=-133.3105318611302 (Hartree) NormRD= 0.0000000000120 SCF= 16 Eeigen=-133.3105318878152 (Hartree) NormRD= 0.0000000000120 SCF= 17 Eeigen=-133.3105319144532 (Hartree) NormRD= 0.0000000000120 SCF= 18 Eeigen=-133.3105319410460 (Hartree) NormRD= 0.0000000000119 SCF= 19 Eeigen=-133.3105319675930 (Hartree) NormRD= 0.0000000000119 SCF= 20 Eeigen=-133.3105319940948 (Hartree) NormRD= 0.0000000000119 SCF= 21 Eeigen=-133.3105320205511 (Hartree) NormRD= 0.0000000000118 SCF= 22 Eeigen=-133.3105320469616 (Hartree) NormRD= 0.0000000000118 SCF= 23 Eeigen=-133.3105320733276 (Hartree) NormRD= 0.0000000000118 SCF= 24 Eeigen=-133.3105320996484 (Hartree) NormRD= 0.0000000000117 SCF= 25 Eeigen=-133.3105321259245 (Hartree) NormRD= 0.0000000000117 SCF= 26 Eeigen=-133.3105321521560 (Hartree) NormRD= 0.0000000000117 SCF= 27 Eeigen=-133.3105321783413 (Hartree) NormRD= 0.0000000000116 SCF= 28 Eeigen=-133.3105322044821 (Hartree) NormRD= 0.0000000000116 SCF= 29 Eeigen=-133.3105322305786 (Hartree) NormRD= 0.0000000000116 SCF= 30 Eeigen=-133.3105322566304 (Hartree) NormRD= 0.0000000000115 SCF= 31 Eeigen=-133.3105322826377 (Hartree) NormRD= 0.0000000000115 SCF= 32 Eeigen=-133.3105323086009 (Hartree) NormRD= 0.0000000000115 SCF= 33 Eeigen=-133.3105323345187 (Hartree) NormRD= 0.0000000000114 SCF= 34 Eeigen=-133.3105323603935 (Hartree) NormRD= 0.0000000000114 SCF= 35 Eeigen=-133.3105323862223 (Hartree) NormRD= 0.0000000000114 SCF= 36 Eeigen=-133.3105324120078 (Hartree) NormRD= 0.0000000000113 SCF= 37 Eeigen=-133.3105324377494 (Hartree) NormRD= 0.0000000000113 SCF= 38 Eeigen=-133.3105324634464 (Hartree) NormRD= 0.0000000000113 SCF= 39 Eeigen=-133.3105324890999 (Hartree) NormRD= 0.0000000000112 SCF= 40 Eeigen=-133.3105325147093 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -55.1964499935706 n= 2 l= 0 -3.8530477820589 n= 2 l= 1 -2.4624369590327 n= 3 l= 0 -0.2163098174640 n= 3 l= 1 -0.0042955743259 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -133.3105325147093 Ekin = 242.1272538453046 EHart = 114.1604311955718 Exc = -17.5755363557127 Eec = -580.5431117596985 Etot = Ekin + EHart + Exc + Eec Etot = -241.8309630745348 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.21534596187218 l mu 0 1 0.46740007651444 l mu 0 2 1.45394015045248 l mu 0 3 2.55231467906445 l mu 0 4 3.93364891710182 l mu 1 0 -2.45397912702872 l mu 1 1 0.03264424087718 l mu 1 2 0.74673723706968 l mu 1 3 1.92875024504306 l mu 1 4 3.54479010319866 l mu 2 0 0.27732350056432 l mu 2 1 0.92514028231922 l mu 2 2 1.93654474476274 l mu 2 3 3.32322838007862 l mu 2 4 5.10020423734909 l mu 3 0 0.63531656073301 l mu 3 1 1.55957272142178 l mu 3 2 2.86642521852464 l mu 3 3 4.56255635087900 l mu 3 4 6.62043026190773 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5