*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sr7.0 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 2.197 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 7.00000 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=-2462.3118099340736 (Hartree) NormRD=8833.5164566434087 SCF= 2 Eeigen=-2179.3775858505123 (Hartree) NormRD=8597.5040982721221 SCF= 3 Eeigen=-2170.1371744753442 (Hartree) NormRD=7922.4251450990641 SCF= 4 Eeigen=-2092.0448053804289 (Hartree) NormRD=1901.9309431405350 SCF= 5 Eeigen=-1946.1782621850077 (Hartree) NormRD=227.8874707683540 SCF= 6 Eeigen=-1835.4977658677428 (Hartree) NormRD= 16.9237578445128 SCF= 7 Eeigen=-1871.0468874850314 (Hartree) NormRD= 1.1090408816036 SCF= 8 Eeigen=-1849.0170351576280 (Hartree) NormRD= 0.1738185702403 SCF= 9 Eeigen=-1860.9347724877830 (Hartree) NormRD= 0.0551148500139 SCF= 10 Eeigen=-1853.7941303454379 (Hartree) NormRD= 0.0180112263149 SCF= 11 Eeigen=-1857.9042882342656 (Hartree) NormRD= 0.0061310050445 SCF= 12 Eeigen=-1855.5018286632667 (Hartree) NormRD= 0.0020686969158 SCF= 13 Eeigen=-1856.8967416468620 (Hartree) NormRD= 0.0007004166867 SCF= 14 Eeigen=-1856.0841416733092 (Hartree) NormRD= 0.0002372117112 SCF= 15 Eeigen=-1856.5570167286912 (Hartree) NormRD= 0.0000801463493 SCF= 16 Eeigen=-1856.2820439070808 (Hartree) NormRD= 0.0000271417945 SCF= 17 Eeigen=-1856.4418120682212 (Hartree) NormRD= 0.0000091228643 SCF= 18 Eeigen=-1856.3491863174124 (Hartree) NormRD= 0.0000030380515 SCF= 19 Eeigen=-1856.4026397695245 (Hartree) NormRD= 0.0000010256241 SCF= 20 Eeigen=-1856.3714716437662 (Hartree) NormRD= 0.0000003507428 SCF= 21 Eeigen=-1856.3896550621910 (Hartree) NormRD= 0.0000001086854 SCF= 22 Eeigen=-1856.3797722483600 (Hartree) NormRD= 0.0000000344724 SCF= 23 Eeigen=-1856.3855153316024 (Hartree) NormRD= 0.0000000119386 SCF= 24 Eeigen=-1856.3821637633216 (Hartree) NormRD= 0.0000000040545 SCF= 25 Eeigen=-1856.3841242757744 (Hartree) NormRD= 0.0000000015071 SCF= 26 Eeigen=-1856.3828232027176 (Hartree) NormRD= 0.0000000005567 SCF= 27 Eeigen=-1856.3835840520951 (Hartree) NormRD= 0.0000000010734 SCF= 28 Eeigen=-1856.3832377557510 (Hartree) NormRD= 0.0000000002454 SCF= 29 Eeigen=-1856.3830695856182 (Hartree) NormRD= 0.0000000000647 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -572.9465323823260 n= 2 l= 0 -78.3568849448270 n= 2 l= 1 -69.4314706032202 n= 3 l= 0 -12.0621065405765 n= 3 l= 1 -9.3272959443901 n= 3 l= 2 -4.9391007817641 n= 4 l= 0 -1.5348393221082 n= 4 l= 1 -0.8790504320517 n= 4 l= 2 -0.0542028310749 n= 5 l= 0 -0.0946405556532 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -1856.3830695856182 Ekin = 3190.5045596242926 EHart = 1317.4176774090349 Exc = -80.6725285359395 Eec = -7579.2632836984485 Etot = Ekin + EHart + Exc + Eec Etot = -3152.0135752010606 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -1.53377684008418 l mu 0 1 -0.09817377496717 l mu 0 2 0.38441200687385 l mu 0 3 1.13087890861746 l mu 0 4 2.12283083790350 l mu 1 0 -0.87691776358370 l mu 1 1 0.03634441360226 l mu 1 2 0.55277755244916 l mu 1 3 1.35058693240128 l mu 1 4 2.40136126858793 l mu 2 0 -0.05282205099402 l mu 2 1 0.29391386575036 l mu 2 2 0.88498607225470 l mu 2 3 1.73154438466174 l mu 2 4 2.81227149950815 l mu 3 0 0.31528512268112 l mu 3 1 0.78453882668175 l mu 3 2 1.46286562138848 l mu 3 3 2.39388876622286 l mu 3 4 3.57999001162444 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5