*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name H5.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 1 max.ocupied.N 1 total.electron 1.0000 valence.electron 1.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.015 grid.num 10000 grid.num.output 2000 <<< SCF >>> scf.maxIter 60 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.70000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000001000 <<< Pseudo potential >>> vps.type TM number.vps 2 Blochl.projector.num 2 local.type Polynomial local.part.vps 2 local.cutoff 0.80000 local.origin.ratio 4.20000 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 OFF pcc.ratio 0.20000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 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 300 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen= -0.1956231899028 (Hartree) NormRD= 0.0000397475387 SCF= 2 Eeigen= -0.2294615921179 (Hartree) NormRD= 0.0000750612745 SCF= 3 Eeigen= -0.2294506767181 (Hartree) NormRD= 0.0000748745472 SCF= 4 Eeigen= -0.2250562466374 (Hartree) NormRD= 0.0000188223709 SCF= 5 Eeigen= -0.2218689737879 (Hartree) NormRD= 0.0000021010213 SCF= 6 Eeigen= -0.2204723496350 (Hartree) NormRD= 0.0000001507030 SCF= 7 Eeigen= -0.2199978719897 (Hartree) NormRD= 0.0000000153440 SCF= 8 Eeigen= -0.2198615361515 (Hartree) NormRD= 0.0000000024983 SCF= 9 Eeigen= -0.2198313153215 (Hartree) NormRD= 0.0000000003644 SCF= 10 Eeigen= -0.2198241716329 (Hartree) NormRD= 0.0000000000453 SCF= 11 Eeigen= -0.2198235108926 (Hartree) NormRD= 0.0000000000260 SCF= 12 Eeigen= -0.2198234889928 (Hartree) NormRD= 0.0000000000254 SCF= 13 Eeigen= -0.2198234871068 (Hartree) NormRD= 0.0000000000254 SCF= 14 Eeigen= -0.2198234852228 (Hartree) NormRD= 0.0000000000253 SCF= 15 Eeigen= -0.2198234833407 (Hartree) NormRD= 0.0000000000253 SCF= 16 Eeigen= -0.2198234814607 (Hartree) NormRD= 0.0000000000252 SCF= 17 Eeigen= -0.2198234795826 (Hartree) NormRD= 0.0000000000252 SCF= 18 Eeigen= -0.2198234777064 (Hartree) NormRD= 0.0000000000251 SCF= 19 Eeigen= -0.2198234758323 (Hartree) NormRD= 0.0000000000251 SCF= 20 Eeigen= -0.2198234739600 (Hartree) NormRD= 0.0000000000250 SCF= 21 Eeigen= -0.2198234720898 (Hartree) NormRD= 0.0000000000250 SCF= 22 Eeigen= -0.2198234702215 (Hartree) NormRD= 0.0000000000249 SCF= 23 Eeigen= -0.2198234683551 (Hartree) NormRD= 0.0000000000249 SCF= 24 Eeigen= -0.2198234664908 (Hartree) NormRD= 0.0000000000248 SCF= 25 Eeigen= -0.2198234646283 (Hartree) NormRD= 0.0000000000248 SCF= 26 Eeigen= -0.2198234627678 (Hartree) NormRD= 0.0000000000247 SCF= 27 Eeigen= -0.2198234609093 (Hartree) NormRD= 0.0000000000247 SCF= 28 Eeigen= -0.2198234590526 (Hartree) NormRD= 0.0000000000247 SCF= 29 Eeigen= -0.2198234571980 (Hartree) NormRD= 0.0000000000246 SCF= 30 Eeigen= -0.2198234553453 (Hartree) NormRD= 0.0000000000246 SCF= 31 Eeigen= -0.2198234534945 (Hartree) NormRD= 0.0000000000245 SCF= 32 Eeigen= -0.2198234516457 (Hartree) NormRD= 0.0000000000245 SCF= 33 Eeigen= -0.2198234497987 (Hartree) NormRD= 0.0000000000244 SCF= 34 Eeigen= -0.2198234479538 (Hartree) NormRD= 0.0000000000244 SCF= 35 Eeigen= -0.2198234461107 (Hartree) NormRD= 0.0000000000243 SCF= 36 Eeigen= -0.2198234442696 (Hartree) NormRD= 0.0000000000243 SCF= 37 Eeigen= -0.2198234424304 (Hartree) NormRD= 0.0000000000242 SCF= 38 Eeigen= -0.2198234405931 (Hartree) NormRD= 0.0000000000242 SCF= 39 Eeigen= -0.2198234387578 (Hartree) NormRD= 0.0000000000241 SCF= 40 Eeigen= -0.2198234369243 (Hartree) NormRD= 0.0000000000241 SCF= 41 Eeigen= -0.2198234350928 (Hartree) NormRD= 0.0000000000241 SCF= 42 Eeigen= -0.2198234332632 (Hartree) NormRD= 0.0000000000240 SCF= 43 Eeigen= -0.2198234314355 (Hartree) NormRD= 0.0000000000240 SCF= 44 Eeigen= -0.2198234296098 (Hartree) NormRD= 0.0000000000239 SCF= 45 Eeigen= -0.2198234277859 (Hartree) NormRD= 0.0000000000239 SCF= 46 Eeigen= -0.2198234259639 (Hartree) NormRD= 0.0000000000238 SCF= 47 Eeigen= -0.2198234241439 (Hartree) NormRD= 0.0000000000238 SCF= 48 Eeigen= -0.2198234223257 (Hartree) NormRD= 0.0000000000237 SCF= 49 Eeigen= -0.2198234205095 (Hartree) NormRD= 0.0000000000237 SCF= 50 Eeigen= -0.2198234186951 (Hartree) NormRD= 0.0000000000236 SCF= 51 Eeigen= -0.2198234168827 (Hartree) NormRD= 0.0000000000236 SCF= 52 Eeigen= -0.2198234150721 (Hartree) NormRD= 0.0000000000236 SCF= 53 Eeigen= -0.2198234132635 (Hartree) NormRD= 0.0000000000235 SCF= 54 Eeigen= -0.2198234114567 (Hartree) NormRD= 0.0000000000235 SCF= 55 Eeigen= -0.2198234096518 (Hartree) NormRD= 0.0000000000234 SCF= 56 Eeigen= -0.2198234078488 (Hartree) NormRD= 0.0000000000234 SCF= 57 Eeigen= -0.2198234060477 (Hartree) NormRD= 0.0000000000233 SCF= 58 Eeigen= -0.2198234042485 (Hartree) NormRD= 0.0000000000233 SCF= 59 Eeigen= -0.2198234024511 (Hartree) NormRD= 0.0000000000232 SCF= 60 Eeigen= -0.2198234006557 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -0.2198234006557 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -0.2198234006557 Ekin = 0.4517787053378 EHart = 0.2952210396181 Exc = -0.2418545276600 Eec = -0.9469339611022 Etot = Ekin + EHart + Exc + Eec Etot = -0.4417887438063 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.21929691034160 l mu 0 1 0.30666690119467 l mu 0 2 1.11010283686303 l mu 0 3 2.27930356179111 l mu 0 4 3.80767359960238 l mu 1 0 0.19701755505523 l mu 1 1 0.82027250766661 l mu 1 2 1.81010880148101 l mu 1 3 3.15922289579511 l mu 1 4 4.86403534566152 l mu 2 0 0.46831767281835 l mu 2 1 1.28459973956128 l mu 2 2 2.46140894501407 l mu 2 3 3.99427115782808 l mu 2 4 5.88123333577993 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5