*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ce_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 58 max.ocupied.N 6 total.electron 58.0000 valence.electron 12.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 3.800 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 45 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.60000 local.origin.ratio 4.40000 log.deri.RadF.calc ON log.deri.MinE -3.50000 log.deri.MaxE 2.50000 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 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-5979.3619662177280 (Hartree) NormRD=53030.5412776191588 SCF= 2 Eeigen=-5973.7017576790886 (Hartree) NormRD=53025.4110789095430 SCF= 3 Eeigen=-6175.6644968007067 (Hartree) NormRD=17919.4760944046793 SCF= 4 Eeigen=-5995.9495709417897 (Hartree) NormRD=6070.3261904759338 SCF= 5 Eeigen=-5605.4521575475674 (Hartree) NormRD=1895.1169879558529 SCF= 6 Eeigen=-5553.5193635221221 (Hartree) NormRD=662.2314222422250 SCF= 7 Eeigen=-5529.4968410035335 (Hartree) NormRD=231.7047352400773 SCF= 8 Eeigen=-5517.6882112157909 (Hartree) NormRD= 81.2102758586256 SCF= 9 Eeigen=-5511.8396557370079 (Hartree) NormRD= 28.5139267942573 SCF= 10 Eeigen=-5508.9508193186084 (Hartree) NormRD= 10.0276382977222 SCF= 11 Eeigen=-5507.5167711024651 (Hartree) NormRD= 3.5319863147256 SCF= 12 Eeigen=-5506.7900205383530 (Hartree) NormRD= 1.2458195131727 SCF= 13 Eeigen=-5506.4107835753784 (Hartree) NormRD= 0.4399313095108 SCF= 14 Eeigen=-5506.2075264782488 (Hartree) NormRD= 0.1555215628735 SCF= 15 Eeigen=-5506.0962731529999 (Hartree) NormRD= 0.0550296858929 SCF= 16 Eeigen=-5506.0350404196988 (Hartree) NormRD= 0.0194876678044 SCF= 17 Eeigen=-5506.0010858823680 (Hartree) NormRD= 0.0069061994241 SCF= 18 Eeigen=-5505.9824303977894 (Hartree) NormRD= 0.0024489843239 SCF= 19 Eeigen=-5505.9718956728066 (Hartree) NormRD= 0.0008689034399 SCF= 20 Eeigen=-5505.9659778753630 (Hartree) NormRD= 0.0003084532137 SCF= 21 Eeigen=-5505.9624927020022 (Hartree) NormRD= 0.0001095368907 SCF= 22 Eeigen=-5505.9605813057524 (Hartree) NormRD= 0.0000389117787 SCF= 23 Eeigen=-5505.9595192982779 (Hartree) NormRD= 0.0000138270326 SCF= 24 Eeigen=-5505.9589282472743 (Hartree) NormRD= 0.0000049145508 SCF= 25 Eeigen=-5505.9586000905001 (Hartree) NormRD= 0.0000017471385 SCF= 26 Eeigen=-5505.9584187629953 (Hartree) NormRD= 0.0000006212168 SCF= 27 Eeigen=-5505.9583192660666 (Hartree) NormRD= 0.0000002209108 SCF= 28 Eeigen=-5505.9582651905284 (Hartree) NormRD= 0.0000000785662 SCF= 29 Eeigen=-5505.9582361767416 (Hartree) NormRD= 0.0000000279440 SCF= 30 Eeigen=-5505.9582208781821 (Hartree) NormRD= 0.0000000099395 SCF= 31 Eeigen=-5505.9582130033732 (Hartree) NormRD= 0.0000000035356 SCF= 32 Eeigen=-5505.9582090882932 (Hartree) NormRD= 0.0000000012576 SCF= 33 Eeigen=-5505.9582072435005 (Hartree) NormRD= 0.0000000004474 SCF= 34 Eeigen=-5505.9582064512988 (Hartree) NormRD= 0.0000000001591 SCF= 35 Eeigen=-5505.9582063266344 (Hartree) NormRD= 0.0000000001069 SCF= 36 Eeigen=-5505.9582063142698 (Hartree) NormRD= 0.0000000001008 SCF= 37 Eeigen=-5505.9582063130456 (Hartree) NormRD= 0.0000000001002 SCF= 38 Eeigen=-5505.9582063126154 (Hartree) NormRD= 0.0000000001000 SCF= 39 Eeigen=-5505.9582063122307 (Hartree) NormRD= 0.0000000000998 SCF= 40 Eeigen=-5505.9582063118542 (Hartree) NormRD= 0.0000000000996 SCF= 41 Eeigen=-5505.9582063114385 (Hartree) NormRD= 0.0000000000994 SCF= 42 Eeigen=-5505.9582063110283 (Hartree) NormRD= 0.0000000000992 SCF= 43 Eeigen=-5505.9582063106436 (Hartree) NormRD= 0.0000000000990 SCF= 44 Eeigen=-5505.9582063102362 (Hartree) NormRD= 0.0000000000988 SCF= 45 Eeigen=-5505.9582063098542 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1472.8977575273939 -1472.8977575273939 n= 2 l= 0 -235.7874625431184 -235.7874625431184 n= 2 l= 1 -206.6724445244678 -223.0336556186458 n= 3 l= 0 -50.7098006346546 -50.7098006346546 n= 3 l= 1 -42.1037542126945 -45.3223177788513 n= 3 l= 2 -31.5331077076035 -32.2223286175673 n= 4 l= 0 -10.2227644277407 -10.2227644277407 n= 4 l= 1 -7.5228408339413 -8.2197262051063 n= 4 l= 2 -3.9909688256400 -4.1126772280504 n= 4 l= 3 -0.1713537610498 -0.1831961003624 n= 5 l= 0 -1.4804569780275 -1.4804569780275 n= 5 l= 1 -0.8255759405613 -0.9284535563101 n= 5 l= 2 -0.1143787041770 -0.1218162541341 n= 6 l= 0 -0.1423158860400 -0.1423158860400 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5505.9582063098542 Ekin = 9523.0598321078851 EHart = 3440.5322561768894 Exc = -204.2882575191311 Eec = -21639.0501008474421 Etot = Ekin + EHart + Exc + Eec Etot = -8879.7462700817996 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1351.8239158264 1351.8239158264 L=0, dif of log deris for semi local = 701.9333201528 701.9333201528 L=1, dif of log deris for all electrons = 43099.5270531264 3790.3291689767 L=1, dif of log deris for semi local = 42787.8538230951 7519.8911570140 L=2, dif of log deris for all electrons = 3.6412135286 2.2764265391 L=2, dif of log deris for semi local = 1.2715893479 0.9759936793 L=3, dif of log deris for all electrons = 545.6551727204 1669.5169781457 L=3, dif of log deris for semi local = 34.6008067795 2325.4489042436 *********************************************************** ** Core electron densities for PCC ** ***********************************************************