*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sr11.0 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type GGA <<< Atom >>> AtomSpecies 38 max.ocupied.N 5 total.electron 38.0000 valence.electron 10.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -7.000 grid.xmax 2.565 grid.num 9000 grid.num.output 2000 <<< SCF >>> scf.maxIter 50 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 1.80000 local.origin.ratio 3.00000 log.deri.RadF.calc OFF log.deri.MinE -2.50000 log.deri.MaxE 1.50000 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 3 num.pao 5 radial.cutoff.pao 11.00000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-2462.3506038498135 (Hartree) NormRD=8834.3792075920665 SCF= 2 Eeigen=-2179.4847959403282 (Hartree) NormRD=8597.0957621617290 SCF= 3 Eeigen=-2170.2917855682122 (Hartree) NormRD=7925.4689930663490 SCF= 4 Eeigen=-2092.8456681058560 (Hartree) NormRD=1904.5808500070611 SCF= 5 Eeigen=-1946.5011097770907 (Hartree) NormRD=228.1933411820286 SCF= 6 Eeigen=-1835.6211474090831 (Hartree) NormRD= 16.9358821906173 SCF= 7 Eeigen=-1873.6189521593074 (Hartree) NormRD= 1.1325235124040 SCF= 8 Eeigen=-1850.3187521887926 (Hartree) NormRD= 0.1963943937212 SCF= 9 Eeigen=-1866.6092827799955 (Hartree) NormRD= 0.0795551311083 SCF= 10 Eeigen=-1854.1572117562532 (Hartree) NormRD= 0.0353788375600 SCF= 11 Eeigen=-1861.6906306263229 (Hartree) NormRD= 0.0155084843423 SCF= 12 Eeigen=-1856.8765365827594 (Hartree) NormRD= 0.0064457496497 SCF= 13 Eeigen=-1859.8911117174825 (Hartree) NormRD= 0.0026209676688 SCF= 14 Eeigen=-1857.9830670214155 (Hartree) NormRD= 0.0010543724845 SCF= 15 Eeigen=-1859.1835937761712 (Hartree) NormRD= 0.0004224848614 SCF= 16 Eeigen=-1858.4248621934798 (Hartree) NormRD= 0.0001687007740 SCF= 17 Eeigen=-1858.9030535062077 (Hartree) NormRD= 0.0000671079654 SCF= 18 Eeigen=-1858.6015262106926 (Hartree) NormRD= 0.0000267531882 SCF= 19 Eeigen=-1858.7917994300669 (Hartree) NormRD= 0.0000106807616 SCF= 20 Eeigen=-1858.6717277763385 (Hartree) NormRD= 0.0000042534540 SCF= 21 Eeigen=-1858.7474024183493 (Hartree) NormRD= 0.0000016904545 SCF= 22 Eeigen=-1858.6997565127199 (Hartree) NormRD= 0.0000006698129 SCF= 23 Eeigen=-1858.7296877729600 (Hartree) NormRD= 0.0000002335912 SCF= 24 Eeigen=-1858.7122895073380 (Hartree) NormRD= 0.0000000785385 SCF= 25 Eeigen=-1858.7226129675130 (Hartree) NormRD= 0.0000000356403 SCF= 26 Eeigen=-1858.7154987378210 (Hartree) NormRD= 0.0000000149705 SCF= 27 Eeigen=-1858.7199603282922 (Hartree) NormRD= 0.0000000059037 SCF= 28 Eeigen=-1858.7171234117502 (Hartree) NormRD= 0.0000000023641 SCF= 29 Eeigen=-1858.7189028002563 (Hartree) NormRD= 0.0000000009438 SCF= 30 Eeigen=-1858.7177636254910 (Hartree) NormRD= 0.0000000003790 SCF= 31 Eeigen=-1858.7184429386982 (Hartree) NormRD= 0.0000000001112 SCF= 32 Eeigen=-1858.7183037590364 (Hartree) NormRD= 0.0000000000470 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -573.0244989341033 n= 2 l= 0 -78.4218111208407 n= 2 l= 1 -69.4956984219119 n= 3 l= 0 -12.1238237114054 n= 3 l= 1 -9.3898663618395 n= 3 l= 2 -5.0000730625616 n= 4 l= 0 -1.5924341573032 n= 4 l= 1 -0.9352398451174 n= 4 l= 2 -0.1043112780385 n= 5 l= 0 -0.1492690399906 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1858.7183037590364 Ekin = 3190.1555232902365 EHart = 1315.2338563427429 Exc = -80.6139206069795 Eec = -7576.9589855018467 Etot = Ekin + EHart + Exc + Eec Etot = -3152.1835264758465 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.59132186735527 l mu 0 1 -0.15212722007893 l mu 0 2 0.04995164151824 l mu 0 3 0.30829986319985 l mu 0 4 0.67300022086892 l mu 1 0 -0.93299782908867 l mu 1 1 -0.05302073929118 l mu 1 2 0.12065477834682 l mu 1 3 0.40251264201039 l mu 1 4 0.78751001361897 l mu 2 0 -0.10307063057149 l mu 2 1 0.06716971182223 l mu 2 2 0.27863180936665 l mu 2 3 0.59189035700126 l mu 2 4 1.00257374495525 l mu 3 0 0.11556399402728 l mu 3 1 0.30808029685315 l mu 3 2 0.57896151013616 l mu 3 3 0.93144899858579 l mu 3 4 1.37242640140506 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5