*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Cs_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 55 max.ocupied.N 6 total.electron 55.0000 valence.electron 9.0000 <<< 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 4.70000 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 8.00000 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=-5273.6319964507120 (Hartree) NormRD=41902.8002551859317 SCF= 2 Eeigen=-5193.6519405271601 (Hartree) NormRD=42545.8115666977901 SCF= 3 Eeigen=-5194.5155946770419 (Hartree) NormRD=42455.5440800768338 SCF= 4 Eeigen=-5380.3658505095027 (Hartree) NormRD=14108.3832806898354 SCF= 5 Eeigen=-5248.3931491379544 (Hartree) NormRD=4587.4613179789758 SCF= 6 Eeigen=-4862.8799734263248 (Hartree) NormRD=1714.1013982785030 SCF= 7 Eeigen=-4635.2468650138035 (Hartree) NormRD=512.9601557714308 SCF= 8 Eeigen=-4728.3613325612077 (Hartree) NormRD=163.6380196383149 SCF= 9 Eeigen=-4742.2632292112203 (Hartree) NormRD= 56.0160302094788 SCF= 10 Eeigen=-4743.1477211710862 (Hartree) NormRD= 19.5209769715999 SCF= 11 Eeigen=-4742.3893493532923 (Hartree) NormRD= 6.8478510506196 SCF= 12 Eeigen=-4741.7755640906926 (Hartree) NormRD= 2.4096128518673 SCF= 13 Eeigen=-4741.4088233030734 (Hartree) NormRD= 0.8492890133190 SCF= 14 Eeigen=-4741.2018400937359 (Hartree) NormRD= 0.2996806495620 SCF= 15 Eeigen=-4741.0860793760239 (Hartree) NormRD= 0.1058042814815 SCF= 16 Eeigen=-4741.0214666734300 (Hartree) NormRD= 0.0373730729937 SCF= 17 Eeigen=-4740.9854491449614 (Hartree) NormRD= 0.0132061782880 SCF= 18 Eeigen=-4740.9653915434583 (Hartree) NormRD= 0.0046679533532 SCF= 19 Eeigen=-4740.9542329646220 (Hartree) NormRD= 0.0016503770549 SCF= 20 Eeigen=-4740.9480312214355 (Hartree) NormRD= 0.0005836165090 SCF= 21 Eeigen=-4740.9445898643262 (Hartree) NormRD= 0.0002064156774 SCF= 22 Eeigen=-4740.9426842234716 (Hartree) NormRD= 0.0000730152064 SCF= 23 Eeigen=-4740.9416321776462 (Hartree) NormRD= 0.0000258300859 SCF= 24 Eeigen=-4740.9410539393621 (Hartree) NormRD= 0.0000091383610 SCF= 25 Eeigen=-4740.9407379641380 (Hartree) NormRD= 0.0000032331788 SCF= 26 Eeigen=-4740.9405667317797 (Hartree) NormRD= 0.0000011439335 SCF= 27 Eeigen=-4740.9404749810392 (Hartree) NormRD= 0.0000004047377 SCF= 28 Eeigen=-4740.9404265584280 (Hartree) NormRD= 0.0000001431985 SCF= 29 Eeigen=-4740.9404021973369 (Hartree) NormRD= 0.0000000506642 SCF= 30 Eeigen=-4740.9403892344380 (Hartree) NormRD= 0.0000000179242 SCF= 31 Eeigen=-4740.9403830962328 (Hartree) NormRD= 0.0000000063410 SCF= 32 Eeigen=-4740.9403803893165 (Hartree) NormRD= 0.0000000022431 SCF= 33 Eeigen=-4740.9403793841084 (Hartree) NormRD= 0.0000000007935 SCF= 34 Eeigen=-4740.9403791445138 (Hartree) NormRD= 0.0000000002807 SCF= 35 Eeigen=-4740.9403792166695 (Hartree) NormRD= 0.0000000001292 SCF= 36 Eeigen=-4740.9403792531584 (Hartree) NormRD= 0.0000000001069 SCF= 37 Eeigen=-4740.9403792588082 (Hartree) NormRD= 0.0000000001044 SCF= 38 Eeigen=-4740.9403792705853 (Hartree) NormRD= 0.0000000001042 SCF= 39 Eeigen=-4740.9403792687490 (Hartree) NormRD= 0.0000000001040 SCF= 40 Eeigen=-4740.9403792769945 (Hartree) NormRD= 0.0000000001038 SCF= 41 Eeigen=-4740.9403792724024 (Hartree) NormRD= 0.0000000001035 SCF= 42 Eeigen=-4740.9403792803596 (Hartree) NormRD= 0.0000000001033 SCF= 43 Eeigen=-4740.9403792740977 (Hartree) NormRD= 0.0000000001031 SCF= 44 Eeigen=-4740.9403792804651 (Hartree) NormRD= 0.0000000001029 SCF= 45 Eeigen=-4740.9403792723879 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1293.0641792655611 -1293.0641792655611 n= 2 l= 0 -202.1136050515734 -202.1136050515734 n= 2 l= 1 -177.0540719258443 -189.4606833224851 n= 3 l= 0 -42.4681387624226 -42.4681387624226 n= 3 l= 1 -35.1516232981103 -37.6495026642882 n= 3 l= 2 -26.0806455747146 -26.5939214708583 n= 4 l= 0 -7.9826671137842 -7.9826671137842 n= 4 l= 1 -5.7149258369501 -6.2262815867045 n= 4 l= 2 -2.7027273139580 -2.7835790170915 n= 5 l= 0 -0.9742815427087 -0.9742815427087 n= 5 l= 1 -0.4816305505893 -0.5427090144600 n= 6 l= 0 -0.0859843188809 -0.0859843188809 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -4740.9403792723879 Ekin = 8219.3376325476511 EHart = 3057.6620782029290 Exc = -144.9523216112442 Eec = -18891.6278515583726 Etot = Ekin + EHart + Exc + Eec Etot = -7759.5804624190368 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 780.1910691797 780.1910691797 L=0, dif of log deris for semi local = 130.9165929953 130.9165929953 L=1, dif of log deris for all electrons = 4565.6200790774 1238.3046867892 L=1, dif of log deris for semi local = 4035.5365879006 12284.9744650278 L=2, dif of log deris for all electrons = 50.9910762353 20.8215193923 L=2, dif of log deris for semi local = 8.2861401992 6.7992839271 L=3, dif of log deris for all electrons = 25.7181991422 9.5525237286 L=3, dif of log deris for semi local = 243.8541531255 8.4586069697 *********************************************************** ** Core electron densities for PCC ** ***********************************************************