*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name C5.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 6 max.ocupied.N 2 total.electron 6.0000 valence.electron 4.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 1.946 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 9 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 -1.50000 log.deri.MaxE 1.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.05000 pcc.ratio.origin 5.00000 <<< 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 10.00000 num.of.partition 2000 matching.point.ratio 0.77000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-21.1631938707489 (Hartree) NormRD= 0.0018175033535 SCF= 2 Eeigen=-21.2920321706335 (Hartree) NormRD= 0.0011154279336 SCF= 3 Eeigen=-21.2910498388415 (Hartree) NormRD= 0.0011056045221 SCF= 4 Eeigen=-21.1800534405654 (Hartree) NormRD= 0.0002860141273 SCF= 5 Eeigen=-21.0994505542777 (Hartree) NormRD= 0.0000468441858 SCF= 6 Eeigen=-21.0622757334897 (Hartree) NormRD= 0.0000116426533 SCF= 7 Eeigen=-21.0478834647116 (Hartree) NormRD= 0.0000023147844 SCF= 8 Eeigen=-21.0454313946359 (Hartree) NormRD= 0.0000001004902 SCF= 9 Eeigen=-21.0446490431273 (Hartree) NormRD= 0.0000000047503 SCF= 10 Eeigen=-21.0445678386641 (Hartree) NormRD= 0.0000000001698 SCF= 11 Eeigen=-21.0445096136863 (Hartree) NormRD= 0.0000000000119 SCF= 12 Eeigen=-21.0445094797155 (Hartree) NormRD= 0.0000000000086 SCF= 13 Eeigen=-21.0445094773449 (Hartree) NormRD= 0.0000000000086 SCF= 14 Eeigen=-21.0445094758734 (Hartree) NormRD= 0.0000000000086 SCF= 15 Eeigen=-21.0445094743997 (Hartree) NormRD= 0.0000000000086 SCF= 16 Eeigen=-21.0445094729240 (Hartree) NormRD= 0.0000000000086 SCF= 17 Eeigen=-21.0445094714464 (Hartree) NormRD= 0.0000000000085 SCF= 18 Eeigen=-21.0445094699666 (Hartree) NormRD= 0.0000000000085 SCF= 19 Eeigen=-21.0445094684849 (Hartree) NormRD= 0.0000000000085 SCF= 20 Eeigen=-21.0445094670011 (Hartree) NormRD= 0.0000000000085 SCF= 21 Eeigen=-21.0445094655154 (Hartree) NormRD= 0.0000000000085 SCF= 22 Eeigen=-21.0445094640277 (Hartree) NormRD= 0.0000000000084 SCF= 23 Eeigen=-21.0445094625379 (Hartree) NormRD= 0.0000000000084 SCF= 24 Eeigen=-21.0445094610461 (Hartree) NormRD= 0.0000000000084 SCF= 25 Eeigen=-21.0445094595525 (Hartree) NormRD= 0.0000000000084 SCF= 26 Eeigen=-21.0445094580569 (Hartree) NormRD= 0.0000000000084 SCF= 27 Eeigen=-21.0445094565593 (Hartree) NormRD= 0.0000000000084 SCF= 28 Eeigen=-21.0445094550597 (Hartree) NormRD= 0.0000000000083 SCF= 29 Eeigen=-21.0445094535582 (Hartree) NormRD= 0.0000000000083 SCF= 30 Eeigen=-21.0445094520546 (Hartree) NormRD= 0.0000000000083 SCF= 31 Eeigen=-21.0445094505494 (Hartree) NormRD= 0.0000000000083 SCF= 32 Eeigen=-21.0445094490420 (Hartree) NormRD= 0.0000000000083 SCF= 33 Eeigen=-21.0445094475329 (Hartree) NormRD= 0.0000000000083 SCF= 34 Eeigen=-21.0445094460217 (Hartree) NormRD= 0.0000000000082 SCF= 35 Eeigen=-21.0445094445087 (Hartree) NormRD= 0.0000000000082 SCF= 36 Eeigen=-21.0445094429939 (Hartree) NormRD= 0.0000000000082 SCF= 37 Eeigen=-21.0445094414771 (Hartree) NormRD= 0.0000000000082 SCF= 38 Eeigen=-21.0445094399583 (Hartree) NormRD= 0.0000000000082 SCF= 39 Eeigen=-21.0445094384378 (Hartree) NormRD= 0.0000000000081 SCF= 40 Eeigen=-21.0445094369153 (Hartree) NormRD= 0.0000000000081 SCF= 41 Eeigen=-21.0445094353911 (Hartree) NormRD= 0.0000000000081 SCF= 42 Eeigen=-21.0445094338650 (Hartree) NormRD= 0.0000000000081 SCF= 43 Eeigen=-21.0445094323371 (Hartree) NormRD= 0.0000000000081 SCF= 44 Eeigen=-21.0445094308074 (Hartree) NormRD= 0.0000000000081 SCF= 45 Eeigen=-21.0445094292756 (Hartree) NormRD= 0.0000000000080 SCF= 46 Eeigen=-21.0445094277423 (Hartree) NormRD= 0.0000000000080 SCF= 47 Eeigen=-21.0445094262071 (Hartree) NormRD= 0.0000000000080 SCF= 48 Eeigen=-21.0445094246700 (Hartree) NormRD= 0.0000000000080 SCF= 49 Eeigen=-21.0445094231311 (Hartree) NormRD= 0.0000000000080 SCF= 50 Eeigen=-21.0445094215906 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -9.9014428567844 n= 2 l= 0 -0.4651414251272 n= 2 l= 1 -0.1556704288837 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21.0445094215906 Ekin = 37.3684825586009 EHart = 17.9090933486560 Exc = -4.7762668163574 Eec = -87.9432397113001 Etot = Ekin + EHart + Exc + Eec Etot = -37.4419306204006 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.46385556488821 l mu 0 1 0.37357701369057 l mu 0 2 1.49184200620342 l mu 0 3 3.07237219954289 l mu 0 4 5.04464361419931 l mu 1 0 -0.15521301435998 l mu 1 1 0.49640679448097 l mu 1 2 1.56478314030510 l mu 1 3 3.11168641899856 l mu 1 4 5.13518549424051 l mu 2 0 0.46757238421175 l mu 2 1 1.34070265398463 l mu 2 2 2.65667661646612 l mu 2 3 4.42058752779456 l mu 2 4 6.62881520213743 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5