*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ca8.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 20 max.ocupied.N 4 total.electron 20.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.303 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 0.00000000010000 <<< Pseudo potential >>> vps.type TM number.vps 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.70000 local.origin.ratio 3.30000 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 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 8.00000 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=-404.2818052854608 (Hartree) NormRD= 0.8577071997490 SCF= 2 Eeigen=-403.8446642943242 (Hartree) NormRD= 0.7772258881584 SCF= 3 Eeigen=-403.8365605090042 (Hartree) NormRD= 0.7602262841595 SCF= 4 Eeigen=-403.4683626316072 (Hartree) NormRD= 0.1881719694148 SCF= 5 Eeigen=-403.1652786440395 (Hartree) NormRD= 0.0209820938331 SCF= 6 Eeigen=-403.0431919690317 (Hartree) NormRD= 0.0013545028357 SCF= 7 Eeigen=-403.0154924457908 (Hartree) NormRD= 0.0000578039005 SCF= 8 Eeigen=-403.0091557766986 (Hartree) NormRD= 0.0000020158995 SCF= 9 Eeigen=-403.0082418399755 (Hartree) NormRD= 0.0000000717744 SCF= 10 Eeigen=-403.0079593222954 (Hartree) NormRD= 0.0000000025333 SCF= 11 Eeigen=-403.0079357021877 (Hartree) NormRD= 0.0000000000927 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -144.6755213441524 n= 2 l= 0 -15.1608539348880 n= 2 l= 1 -12.2786657660494 n= 3 l= 0 -1.6941325538230 n= 3 l= 1 -1.0059014320411 n= 4 l= 0 -0.1197584239588 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -403.0079357021877 Ekin = 681.9450470535544 EHart = 287.0773794737699 Exc = -34.3490035148781 Eec = -1613.6698035748541 Etot = Ekin + EHart + Exc + Eec Etot = -678.9963805624079 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.69264973167640 l mu 0 1 -0.12110192399123 l mu 0 2 0.22250094577900 l mu 0 3 0.75200245775067 l mu 0 4 1.47880977803267 l mu 1 0 -1.00335582008281 l mu 1 1 -0.01154110072343 l mu 1 2 0.33780367315874 l mu 1 3 0.89181698856592 l mu 1 4 1.63901352418264 l mu 2 0 -0.05181610873275 l mu 2 1 0.17554675000439 l mu 2 2 0.57321489206514 l mu 2 3 1.15781321939859 l mu 2 4 1.92964871862077 l mu 3 0 0.25783349680587 l mu 3 1 0.65743290258071 l mu 3 2 1.20674303125863 l mu 3 3 1.91191595708150 l mu 3 4 2.78311848622958 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5