*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Eu_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 63 max.ocupied.N 6 total.electron 63.0000 valence.electron 17.0000 <<< 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 3.90000 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 17.00000 num.of.partition 2200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-7388.2423835019517 (Hartree) NormRD=76016.8357506462344 SCF= 2 Eeigen=-7326.3552496525608 (Hartree) NormRD=77073.1698759396531 SCF= 3 Eeigen=-7327.2304015336704 (Hartree) NormRD=76909.9822706226114 SCF= 4 Eeigen=-7583.0274121219327 (Hartree) NormRD=26436.5907537168387 SCF= 5 Eeigen=-7645.9579195015604 (Hartree) NormRD=8587.7408502240032 SCF= 6 Eeigen=-7189.2296001990071 (Hartree) NormRD=2849.7641616586225 SCF= 7 Eeigen=-6769.4254388054642 (Hartree) NormRD=951.5454236217489 SCF= 8 Eeigen=-6782.3404926118610 (Hartree) NormRD=333.3043873094562 SCF= 9 Eeigen=-6742.2575311914698 (Hartree) NormRD=116.7657182987148 SCF= 10 Eeigen=-6733.0111505067416 (Hartree) NormRD= 42.8986279708569 SCF= 11 Eeigen=-6718.4853872109097 (Hartree) NormRD= 14.6966502718327 SCF= 12 Eeigen=-6716.4724282130246 (Hartree) NormRD= 5.1844131803213 SCF= 13 Eeigen=-6712.7223907622529 (Hartree) NormRD= 1.8330026702293 SCF= 14 Eeigen=-6712.2402714132959 (Hartree) NormRD= 0.6480372132878 SCF= 15 Eeigen=-6711.3036593106835 (Hartree) NormRD= 0.2294579866161 SCF= 16 Eeigen=-6711.1893895157637 (Hartree) NormRD= 0.0812352087548 SCF= 17 Eeigen=-6710.9520872011153 (Hartree) NormRD= 0.0288095015969 SCF= 18 Eeigen=-6710.9241113155067 (Hartree) NormRD= 0.0102118309390 SCF= 19 Eeigen=-6710.8634400150004 (Hartree) NormRD= 0.0036227947593 SCF= 20 Eeigen=-6710.8562205282878 (Hartree) NormRD= 0.0012853876782 SCF= 21 Eeigen=-6710.8406804171527 (Hartree) NormRD= 0.0004563450811 SCF= 22 Eeigen=-6710.8385459090241 (Hartree) NormRD= 0.0001620491151 SCF= 23 Eeigen=-6710.8345169446129 (Hartree) NormRD= 0.0000575671225 SCF= 24 Eeigen=-6710.8339522287597 (Hartree) NormRD= 0.0000204551142 SCF= 25 Eeigen=-6710.8329158695651 (Hartree) NormRD= 0.0000072701596 SCF= 26 Eeigen=-6710.8327753414551 (Hartree) NormRD= 0.0000025845092 SCF= 27 Eeigen=-6710.8325165386159 (Hartree) NormRD= 0.0000009189312 SCF= 28 Eeigen=-6710.8324877713540 (Hartree) NormRD= 0.0000003267841 SCF= 29 Eeigen=-6710.8324295508119 (Hartree) NormRD= 0.0000001162209 SCF= 30 Eeigen=-6710.8324275611367 (Hartree) NormRD= 0.0000000413410 SCF= 31 Eeigen=-6710.8324149771051 (Hartree) NormRD= 0.0000000147055 SCF= 32 Eeigen=-6710.8324173134934 (Hartree) NormRD= 0.0000000052315 SCF= 33 Eeigen=-6710.8324162132476 (Hartree) NormRD= 0.0000000018611 SCF= 34 Eeigen=-6710.8324183214381 (Hartree) NormRD= 0.0000000006621 SCF= 35 Eeigen=-6710.8324190913072 (Hartree) NormRD= 0.0000000002356 SCF= 36 Eeigen=-6710.8324199282533 (Hartree) NormRD= 0.0000000001265 SCF= 37 Eeigen=-6710.8324200660609 (Hartree) NormRD= 0.0000000001111 SCF= 38 Eeigen=-6710.8324200828447 (Hartree) NormRD= 0.0000000001093 SCF= 39 Eeigen=-6710.8324200849365 (Hartree) NormRD= 0.0000000001091 SCF= 40 Eeigen=-6710.8324200870566 (Hartree) NormRD= 0.0000000001089 SCF= 41 Eeigen=-6710.8324200892048 (Hartree) NormRD= 0.0000000001087 SCF= 42 Eeigen=-6710.8324200912675 (Hartree) NormRD= 0.0000000001084 SCF= 43 Eeigen=-6710.8324200933966 (Hartree) NormRD= 0.0000000001082 SCF= 44 Eeigen=-6710.8324200955276 (Hartree) NormRD= 0.0000000001080 SCF= 45 Eeigen=-6710.8324200976103 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1767.3221682065559 -1767.3221682065559 n= 2 l= 0 -290.1742580663956 -290.1742580663956 n= 2 l= 1 -252.2332852300905 -275.9653213792095 n= 3 l= 0 -63.7936237538470 -63.7936237538470 n= 3 l= 1 -52.7935633498379 -57.6364202775015 n= 3 l= 2 -40.4469238817450 -41.4978524399512 n= 4 l= 0 -12.6257814198493 -12.6257814198493 n= 4 l= 1 -9.1612725334458 -10.2376527478906 n= 4 l= 2 -4.8648090485039 -5.0575495133906 n= 4 l= 3 -0.0707880221508 -0.0928180360387 n= 5 l= 0 -1.6308965800686 -1.6308965800686 n= 5 l= 1 -0.8408644804866 -0.9825975391614 n= 6 l= 0 -0.1388679048446 -0.1388679048446 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6710.8324200976103 Ekin = 11815.1512227129460 EHart = 4238.9248746945368 Exc = -236.8430325805945 Eec = -26689.5546734518866 Etot = Ekin + EHart + Exc + Eec Etot = -10872.3216086249977 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1575.5557678229 1575.5557678229 L=0, dif of log deris for semi local = 1090.6891516241 1090.6891516241 L=1, dif of log deris for all electrons = 1265.3171180452 2240.4571071758 L=1, dif of log deris for semi local = 19862.4496998122 59.6927986536 L=2, dif of log deris for all electrons = 260.1072310665 2.0013227153 L=2, dif of log deris for semi local = 49.2332070819 0.7808907166 L=3, dif of log deris for all electrons = 9543.7500510584 1467.1911473610 L=3, dif of log deris for semi local = 35.9648341016 51.6659358809 *********************************************************** ** Core electron densities for PCC ** ***********************************************************