*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pa7.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 91 max.ocupied.N 7 total.electron 91.0000 valence.electron 23.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.500 grid.xmax 2.197 grid.num 14000 grid.num.output 2000 <<< SCF >>> scf.maxIter 65 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.30000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 6 Blochl.projector.num 2 local.type Polynomial local.part.vps 6 local.cutoff 1.50000 local.origin.ratio 2.70000 log.deri.RadF.calc ON log.deri.MinE -3.80000 log.deri.MaxE 2.30000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 6.00000 <<< Pseudo atomic orbitals >>> maxL.pao 4 num.pao 5 radial.cutoff.pao 7.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 7.00000 num.of.partition 4000 matching.point.ratio 0.60000 *************************************************** SCF history in all electrons calculations *************************************************** *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -4029.7911514701618 n= 2 l= 0 -752.5737083069857 n= 2 l= 1 -644.3087435249336 n= 3 l= 0 -189.5090206428607 n= 3 l= 1 -158.7682097253653 n= 3 l= 2 -127.0247255259327 n= 4 l= 0 -47.7614065908509 n= 4 l= 1 -37.4903568092011 n= 4 l= 2 -25.5440520407105 n= 4 l= 3 -12.7524823290610 n= 5 l= 0 -10.4430525894346 n= 5 l= 1 -7.2142953997229 n= 5 l= 2 -3.3930770390778 n= 5 l= 3 -0.0401941742771 n= 6 l= 0 -1.5660106103820 n= 6 l= 1 -0.7829891025453 n= 6 l= 2 -0.0443240484811 n= 7 l= 0 -0.0949697556174 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -16893.1442183642939 Ekin = 30764.3568563300178 EHart = 10165.2391179462375 Exc = -448.7690285471188 Eec = -67391.9963982562331 Etot = Ekin + EHart + Exc + Eec Etot = -26911.1694525270977 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul= 5 l mu 0 0 -1.56521319677944 l mu 0 1 -0.09922140604853 l mu 0 2 0.41609509467361 l mu 0 3 1.21117568085304 l mu 0 4 2.24865499490840 l mu 1 0 -0.78128628947106 l mu 1 1 0.06546705695423 l mu 1 2 0.64117995256922 l mu 1 3 1.50735577687075 l mu 1 4 2.62235053803415 l mu 2 0 -3.38463190626369 l mu 2 1 -0.04549278297325 l mu 2 2 0.35640133642710 l mu 2 3 1.03651478077445 l mu 2 4 1.98700664896534 l mu 3 0 -0.03805841404552 l mu 3 1 0.33990795124433 l mu 3 2 0.89442966111011 l mu 3 3 1.69053086522134 l mu 3 4 2.73542644859001 l mu 4 0 0.52898734170796 l mu 4 1 1.12177338259649 l mu 4 2 1.88562161142769 l mu 4 3 2.87131314240003 l mu 4 4 4.10501619344583 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 5