*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name C6.0 Log.print OFF <<< Calculation type >>> 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 -7.000 grid.xmax 2.079 grid.num 6000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Mixing.Weight 0.10000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.part.vps 1 charge.pcc.calc OFF <<< Core electron density for partial core correction >>> pcc.ratio 0.25000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 2 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.stepE 0.00100 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-21.1791291979404 (Hartree) NormRD= 0.0004408421624 SCF= 2 Eeigen=-21.3068043438134 (Hartree) NormRD= 0.0000908150105 SCF= 3 Eeigen=-21.3060154021022 (Hartree) NormRD= 0.0000887866778 SCF= 4 Eeigen=-21.2710637414562 (Hartree) NormRD= 0.0000239383287 SCF= 5 Eeigen=-21.2452356980071 (Hartree) NormRD= 0.0000054065485 SCF= 6 Eeigen=-21.2323922465283 (Hartree) NormRD= 0.0000017167140 SCF= 7 Eeigen=-21.2275927133373 (Hartree) NormRD= 0.0000001775532 SCF= 8 Eeigen=-21.2270656348023 (Hartree) NormRD= 0.0000000054120 SCF= 9 Eeigen=-21.2266585071865 (Hartree) NormRD= 0.0000000005152 SCF= 10 Eeigen=-21.2266913433165 (Hartree) NormRD= 0.0000000000217 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -9.9396735968402 n= 2 l= 0 -0.4891142820128 n= 2 l= 1 -0.1845577928053 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -21.2266913433165 Ekin = 37.1958620998405 EHart = 17.7334544164209 Exc = -4.7456229805487 Eec = -87.6414037288785 Etot = Ekin + EHart + Exc + Eec Etot = -37.4577101931658 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 2 Mul= 5 l mu 0 0 -0.48789717104366 l mu 0 1 0.18993143992418 l mu 0 2 0.91765753077260 l mu 0 3 1.98037163280229 l mu 0 4 3.33238445912566 l mu 1 0 -0.18638122293062 l mu 1 1 0.29143132070950 l mu 1 2 1.00483487173504 l mu 1 3 2.05456869009409 l mu 1 4 3.43555177359155 l mu 2 0 0.31811788523117 l mu 2 1 0.91033566248337 l mu 2 2 1.80590676271826 l mu 2 3 3.01090865480798 l mu 2 4 4.52720712435150 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 2 PAO.Mul 5