*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sr6.0 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 2.079 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 6.00000 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=-2462.2993839192277 (Hartree) NormRD=8830.9210944259939 SCF= 2 Eeigen=-2179.3433875622381 (Hartree) NormRD=8597.6411085971085 SCF= 3 Eeigen=-2169.9979200110588 (Hartree) NormRD=7915.1653709476550 SCF= 4 Eeigen=-2090.4924168392777 (Hartree) NormRD=1895.9106882955321 SCF= 5 Eeigen=-1946.3964291564776 (Hartree) NormRD=227.4764469824713 SCF= 6 Eeigen=-1834.9532493330921 (Hartree) NormRD= 16.9386504636413 SCF= 7 Eeigen=-1868.5631729686452 (Hartree) NormRD= 1.0914594775732 SCF= 8 Eeigen=-1847.4673639989978 (Hartree) NormRD= 0.1636018137680 SCF= 9 Eeigen=-1858.3838801719091 (Hartree) NormRD= 0.0494979986127 SCF= 10 Eeigen=-1851.9420428557767 (Hartree) NormRD= 0.0154670579884 SCF= 11 Eeigen=-1855.5561760521557 (Hartree) NormRD= 0.0050418878078 SCF= 12 Eeigen=-1853.4889479123901 (Hartree) NormRD= 0.0016265204529 SCF= 13 Eeigen=-1854.6617933977370 (Hartree) NormRD= 0.0005263701779 SCF= 14 Eeigen=-1853.9941113075679 (Hartree) NormRD= 0.0001704959730 SCF= 15 Eeigen=-1854.3738992295630 (Hartree) NormRD= 0.0000551492971 SCF= 16 Eeigen=-1854.1579370352415 (Hartree) NormRD= 0.0000177696889 SCF= 17 Eeigen=-1854.2805385724757 (Hartree) NormRD= 0.0000057580171 SCF= 18 Eeigen=-1854.2106191042010 (Hartree) NormRD= 0.0000018763472 SCF= 19 Eeigen=-1854.2504999161729 (Hartree) NormRD= 0.0000006104607 SCF= 20 Eeigen=-1854.2277502572088 (Hartree) NormRD= 0.0000002386921 SCF= 21 Eeigen=-1854.2418112471444 (Hartree) NormRD= 0.0000000928032 SCF= 22 Eeigen=-1854.2335048720427 (Hartree) NormRD= 0.0000000257626 SCF= 23 Eeigen=-1854.2380000173139 (Hartree) NormRD= 0.0000000080860 SCF= 24 Eeigen=-1854.2354180818934 (Hartree) NormRD= 0.0000000026013 SCF= 25 Eeigen=-1854.2368944143179 (Hartree) NormRD= 0.0000000021206 SCF= 26 Eeigen=-1854.2354895724764 (Hartree) NormRD= 0.0000000009316 SCF= 27 Eeigen=-1854.2363143229547 (Hartree) NormRD= 0.0000000002644 SCF= 28 Eeigen=-1854.2358740336256 (Hartree) NormRD= 0.0000000000576 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -572.8831043224691 n= 2 l= 0 -78.2980290131447 n= 2 l= 1 -69.3728267871569 n= 3 l= 0 -12.0051311916503 n= 3 l= 1 -9.2700820905495 n= 3 l= 2 -4.8823905444853 n= 4 l= 0 -1.4834977086367 n= 4 l= 1 -0.8298196897745 n= 4 l= 2 -0.0064273158411 n= 5 l= 0 -0.0297325430093 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1854.2358740336256 Ekin = 3190.8942954627983 EHart = 1319.4563265470351 Exc = -80.7317931045994 Eec = -7581.5046564353233 Etot = Ekin + EHart + Exc + Eec Etot = -3151.8858275300895 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.48245301296633 l mu 0 1 -0.03425316209752 l mu 0 2 0.66782111021769 l mu 0 3 1.72816012538774 l mu 0 4 3.08537534232935 l mu 1 0 -0.82773796478377 l mu 1 1 0.13108484821598 l mu 1 2 0.89396369241704 l mu 1 3 2.02757518645998 l mu 1 4 3.49168204084757 l mu 2 0 -0.00480991009653 l mu 2 1 0.47325054649976 l mu 2 2 1.31613934021739 l mu 2 3 2.49886659262702 l mu 2 4 4.00147633554931 l mu 3 0 0.44578983998831 l mu 3 1 1.09084309515234 l mu 3 2 2.04286827102066 l mu 3 3 3.36313082314811 l mu 3 4 5.03929766087549 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5