*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name P6.5 Log.print OFF <<< Calculation type >>> calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 15 max.ocupied.N 3 total.electron 15.0000 valence.electron 5.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.140 grid.num 8000 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 2 local.type Polynomial local.part.vps 2 local.cutoff 1.83000 local.origin.ratio 2.20000 charge.pcc.calc ON <<< Core electron density for partial core correction >>> pcc.ratio 0.25000 pcc.ratio.origin 5.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 300 matching.point.ratio 0.72000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-197.5256187533257 (Hartree) NormRD= 0.0149278660701 SCF= 2 Eeigen=-197.4066790573098 (Hartree) NormRD= 0.0093539096174 SCF= 3 Eeigen=-197.3920829565380 (Hartree) NormRD= 0.0092626307459 SCF= 4 Eeigen=-195.9042945390731 (Hartree) NormRD= 0.0026237430586 SCF= 5 Eeigen=-194.6988173266888 (Hartree) NormRD= 0.0007398186376 SCF= 6 Eeigen=-193.9932073671532 (Hartree) NormRD= 0.0002468742159 SCF= 7 Eeigen=-193.7502009642995 (Hartree) NormRD= 0.0000196489818 SCF= 8 Eeigen=-193.7318325370360 (Hartree) NormRD= 0.0000004282487 SCF= 9 Eeigen=-193.7156010053824 (Hartree) NormRD= 0.0000000774506 SCF= 10 Eeigen=-193.7175756903758 (Hartree) NormRD= 0.0000000055168 SCF= 11 Eeigen=-193.7164401001367 (Hartree) NormRD= 0.0000000001504 SCF= 12 Eeigen=-193.7163259757900 (Hartree) NormRD= 0.0000000000088 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -76.0908570640215 n= 2 l= 0 -6.3136728618201 n= 2 l= 1 -4.5575019420529 n= 3 l= 0 -0.4965312519703 n= 3 l= 1 -0.1897306559495 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -193.7163259757900 Ekin = 338.8829696274485 EHart = 153.5093404066710 Exc = -21.8167845319656 Eec = -810.7853661226336 Etot = Ekin + EHart + Exc + Eec Etot = -340.2098406204797 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.49566420852325 l mu 0 1 0.14889053850672 l mu 0 2 0.80997394521298 l mu 0 3 1.75429630676704 l mu 0 4 2.91846562824174 l mu 1 0 -0.18852113218965 l mu 1 1 0.28388258332935 l mu 1 2 0.97583564607184 l mu 1 3 1.95078847405510 l mu 1 4 3.18305997609106 l mu 2 0 0.19276791598464 l mu 2 1 0.65996629318444 l mu 2 2 1.44144079691125 l mu 2 3 2.52763510447010 l mu 2 4 3.90032500877852 l mu 3 0 0.45412111909168 l mu 3 1 1.07955322776634 l mu 3 2 1.96565234530864 l mu 3 3 3.13459799562997 l mu 3 4 4.59236500757176 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5