*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Au6.0 Log.print OFF <<< Calculation type >>> eq.type dirac calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 79 max.ocupied.N 6 total.electron 79.0000 valence.electron 11.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.079 grid.num 6000 grid.num.output 2000 <<< SCF >>> scf.maxIter 80 scf.Mixing.Type GR-Pulay scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.80000 scf.Mixing.History 9 scf.Mixing.StartPulay 9 scf.criterion 0.00005000000000 <<< Pseudo potential >>> vps.type TM number.vps 3 Blochl.projector.num 2 local.type Polynomial local.part.vps 3 local.cutoff 1.90000 local.origin.ratio 1.50000 log.deri.RadF.calc ON log.deri.MinE -3.00000 log.deri.MaxE 2.00000 log.deri.num 50 ghost.check OFF <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.40000 pcc.ratio.origin 4.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.00000 height.of.wall 15000.00000 rising.edge 0.30000 search.LowerE -3.00000 search.UpperE 20.00000 num.of.partition 1200 matching.point.ratio 0.70000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-19644.8725999976632 (Hartree) NormRD=18014.6567752154078 SCF= 2 Eeigen=-13735.3465987061991 (Hartree) NormRD=10252.1612610645825 SCF= 3 Eeigen=-11727.3154764676656 (Hartree) NormRD=11578.7094628101349 SCF= 4 Eeigen=-11726.8038975954332 (Hartree) NormRD=11553.0143634461456 SCF= 5 Eeigen=-11694.3130480739510 (Hartree) NormRD=2562.8236350136594 SCF= 6 Eeigen=-12055.1243741414855 (Hartree) NormRD=663.8532720042160 SCF= 7 Eeigen=-11132.6842933978078 (Hartree) NormRD=404.8444277510969 SCF= 8 Eeigen=-13323.2950896457187 (Hartree) NormRD=627.8085424776615 SCF= 9 Eeigen=-12336.4602226907591 (Hartree) NormRD=104.3748322839301 SCF= 10 Eeigen=-11758.8653426349247 (Hartree) NormRD= 11.6638512133465 SCF= 11 Eeigen=-11285.7515791442074 (Hartree) NormRD= 11.6638512133465 SCF= 12 Eeigen=-11521.6753596577983 (Hartree) NormRD= 1.5447076529505 SCF= 13 Eeigen=-11552.4360610230087 (Hartree) NormRD= 1.5447076529505 SCF= 14 Eeigen=-11521.0443396691226 (Hartree) NormRD= 0.0326594188425 SCF= 15 Eeigen=-11523.7060928185783 (Hartree) NormRD= 0.0326594188425 SCF= 16 Eeigen=-11520.4597559473223 (Hartree) NormRD= 0.0003537366169 SCF= 17 Eeigen=-11521.9384841545179 (Hartree) NormRD= 0.0003537366169 SCF= 18 Eeigen=-11520.5274947986927 (Hartree) NormRD= 0.0000544897205 SCF= 19 Eeigen=-11521.8095605925027 (Hartree) NormRD= 0.0000544897205 SCF= 20 Eeigen=-11520.9671850471714 (Hartree) NormRD= 0.0000006116805 *************************************************** Eigenvalues(Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -2873.8674567723046 n= 2 l= 0 -510.0643447865991 n= 2 l= 1 -453.7069616596614 n= 3 l= 0 -120.4281278675855 n= 3 l= 1 -103.5016389864307 n= 3 l= 2 -81.1373787035648 n= 4 l= 0 -25.9393757537183 n= 4 l= 1 -20.1900990897815 n= 4 l= 2 -12.0385551006619 n= 4 l= 3 -2.9073491300983 n= 5 l= 0 -3.7993518449947 n= 5 l= 1 -2.2161713423780 n= 5 l= 2 -0.2546733549037 n= 6 l= 0 -0.1863282075914 n= 6 l= 1 0.0429579784373 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -11520.9671850471714 Ekin = 20257.5178733734137 EHart = 7390.4461932884869 Exc = -350.1298135202323 Eec = -46094.5640580034014 Etot = Ekin + EHart + Exc + Eec Etot = -18796.7298048617340 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -0.18524937771855 l mu 0 1 0.46003107863073 l mu 0 2 1.44219378090153 l mu 0 3 2.66233079787308 l mu 0 4 4.01479967409439 l mu 1 0 0.04503185860034 l mu 1 1 0.70159606341200 l mu 1 2 1.71196317880674 l mu 1 3 2.95994561016759 l mu 1 4 4.46925454443263 l mu 2 0 -0.25124395252334 l mu 2 1 0.38086330305443 l mu 2 2 1.20184055438744 l mu 2 3 2.39590082319767 l mu 2 4 3.93932546212745 l mu 3 0 0.53887748514795 l mu 3 1 1.32650725490504 l mu 3 2 2.48171650448394 l mu 3 3 3.97746347600852 l mu 3 4 5.77107304660358 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5