*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name La_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 57 max.ocupied.N 6 total.electron 57.0000 valence.electron 11.0000 <<< 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 4.90000 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 16.00000 num.of.partition 2000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-5729.0430329399396 (Hartree) NormRD=49102.7763863625223 SCF= 2 Eeigen=-5726.2176557692528 (Hartree) NormRD=49047.7954971025611 SCF= 3 Eeigen=-5918.3292831320605 (Hartree) NormRD=16573.2454872204107 SCF= 4 Eeigen=-5749.3357650204161 (Hartree) NormRD=5652.2227166126440 SCF= 5 Eeigen=-5389.1605782657762 (Hartree) NormRD=1754.8116326270738 SCF= 6 Eeigen=-5326.3399096450366 (Hartree) NormRD=613.9852735850218 SCF= 7 Eeigen=-5299.4273665813716 (Hartree) NormRD=214.9147811598648 SCF= 8 Eeigen=-5287.3400203455994 (Hartree) NormRD= 75.3179507170821 SCF= 9 Eeigen=-5281.7926105891984 (Hartree) NormRD= 26.4351435461109 SCF= 10 Eeigen=-5279.2116774533797 (Hartree) NormRD= 9.2928906418344 SCF= 11 Eeigen=-5277.9842674704969 (Hartree) NormRD= 3.2715744985042 SCF= 12 Eeigen=-5277.3760034233756 (Hartree) NormRD= 1.1534862734470 SCF= 13 Eeigen=-5277.0594537479110 (Hartree) NormRD= 0.4071781264207 SCF= 14 Eeigen=-5276.8885722072673 (Hartree) NormRD= 0.1439221001651 SCF= 15 Eeigen=-5276.7938655121352 (Hartree) NormRD= 0.0509086881405 SCF= 16 Eeigen=-5276.7406909692982 (Hartree) NormRD= 0.0180228324504 SCF= 17 Eeigen=-5276.7107013409368 (Hartree) NormRD= 0.0063851916264 SCF= 18 Eeigen=-5276.6937765103576 (Hartree) NormRD= 0.0022636206880 SCF= 19 Eeigen=-5276.6842224105822 (Hartree) NormRD= 0.0008029281734 SCF= 20 Eeigen=-5276.6788581672599 (Hartree) NormRD= 0.0002849443293 SCF= 21 Eeigen=-5276.6758392489046 (Hartree) NormRD= 0.0001011637822 SCF= 22 Eeigen=-5276.6741462895243 (Hartree) NormRD= 0.0000359290597 SCF= 23 Eeigen=-5276.6732005644044 (Hartree) NormRD= 0.0000127643597 SCF= 24 Eeigen=-5276.6726747707762 (Hartree) NormRD= 0.0000045359015 SCF= 25 Eeigen=-5276.6723842257770 (Hartree) NormRD= 0.0000016122070 SCF= 26 Eeigen=-5276.6722249404638 (Hartree) NormRD= 0.0000005731309 SCF= 27 Eeigen=-5276.6721385109095 (Hartree) NormRD= 0.0000002037736 SCF= 28 Eeigen=-5276.6720922451959 (Hartree) NormRD= 0.0000000724586 SCF= 29 Eeigen=-5276.6720679254149 (Hartree) NormRD= 0.0000000257673 SCF= 30 Eeigen=-5276.6720554589065 (Hartree) NormRD= 0.0000000091637 SCF= 31 Eeigen=-5276.6720492969816 (Hartree) NormRD= 0.0000000032591 SCF= 32 Eeigen=-5276.6720464194623 (Hartree) NormRD= 0.0000000011591 SCF= 33 Eeigen=-5276.6720452036898 (Hartree) NormRD= 0.0000000004123 SCF= 34 Eeigen=-5276.6720447930584 (Hartree) NormRD= 0.0000000001466 SCF= 35 Eeigen=-5276.6720447735997 (Hartree) NormRD= 0.0000000001019 SCF= 36 Eeigen=-5276.6720447743246 (Hartree) NormRD= 0.0000000000970 SCF= 37 Eeigen=-5276.6720447744474 (Hartree) NormRD= 0.0000000000965 SCF= 38 Eeigen=-5276.6720447744856 (Hartree) NormRD= 0.0000000000963 SCF= 39 Eeigen=-5276.6720447745456 (Hartree) NormRD= 0.0000000000961 SCF= 40 Eeigen=-5276.6720447745538 (Hartree) NormRD= 0.0000000000959 SCF= 41 Eeigen=-5276.6720447746311 (Hartree) NormRD= 0.0000000000957 SCF= 42 Eeigen=-5276.6720447746793 (Hartree) NormRD= 0.0000000000955 SCF= 43 Eeigen=-5276.6720447747075 (Hartree) NormRD= 0.0000000000953 SCF= 44 Eeigen=-5276.6720447747693 (Hartree) NormRD= 0.0000000000951 SCF= 45 Eeigen=-5276.6720447748376 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1417.6078836498905 -1417.6078836498905 n= 2 l= 0 -225.6242664303180 -225.6242664303180 n= 2 l= 1 -198.0290198437991 -213.1650902124957 n= 3 l= 0 -48.1944526390239 -48.1944526390239 n= 3 l= 1 -40.0061362678248 -42.9592166748079 n= 3 l= 2 -29.7733538664947 -30.4033579333418 n= 4 l= 0 -9.6948242820243 -9.6948242820243 n= 4 l= 1 -7.1338070000310 -7.7672099265963 n= 4 l= 2 -3.7512957748470 -3.8608612502635 n= 5 l= 0 -1.4198214772254 -1.4198214772254 n= 5 l= 1 -0.7972071316729 -0.8912689819292 n= 5 l= 2 -0.1152862832013 -0.1221959176847 n= 6 l= 0 -0.1397972376124 -0.1397972376124 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5276.6720447748376 Ekin = 9104.8569138471848 EHart = 3299.1335774063832 Exc = -198.2387495927267 Eec = -20716.7995042010807 Etot = Ekin + EHart + Exc + Eec Etot = -8511.0477625402400 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2356.8640547501 2356.8640547501 L=0, dif of log deris for semi local = 3059.7219856031 3059.7219856031 L=1, dif of log deris for all electrons = 895.7041314395 847.0677588674 L=1, dif of log deris for semi local = 409.6965663733 148.5587178846 L=2, dif of log deris for all electrons = 67.4392625768 3.9642397494 L=2, dif of log deris for semi local = 6.8246698337 1.3156007255 L=3, dif of log deris for all electrons = 4624.2887089622 1413.0717285418 L=3, dif of log deris for semi local = 0.0767999393 0.4170238122 *********************************************************** ** Core electron densities for PCC ** ***********************************************************