*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Eu_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< 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=-7226.3393273807633 (Hartree) NormRD=78136.6131771245709 SCF= 3 Eeigen=-7227.4478643075154 (Hartree) NormRD=77971.1398269471829 SCF= 4 Eeigen=-7509.3943605862205 (Hartree) NormRD=25945.8468050085576 SCF= 5 Eeigen=-7393.7385971766762 (Hartree) NormRD=8287.3990631843099 SCF= 6 Eeigen=-7015.9212293286537 (Hartree) NormRD=2862.0372542440541 SCF= 7 Eeigen=-6472.0687610650912 (Hartree) NormRD=1027.4279479050699 SCF= 8 Eeigen=-6714.8156017513520 (Hartree) NormRD=313.9411095883387 SCF= 9 Eeigen=-6647.9657075241812 (Hartree) NormRD=109.3512438848258 SCF= 10 Eeigen=-6640.5226977818193 (Hartree) NormRD= 37.8495597306643 SCF= 11 Eeigen=-6637.5044748807222 (Hartree) NormRD= 13.1914117015216 SCF= 12 Eeigen=-6636.1814206684267 (Hartree) NormRD= 4.6192004069713 SCF= 13 Eeigen=-6635.4683067434617 (Hartree) NormRD= 1.6225065662484 SCF= 14 Eeigen=-6635.0947289428823 (Hartree) NormRD= 0.5709741479318 SCF= 15 Eeigen=-6634.8830944659030 (Hartree) NormRD= 0.2012085295063 SCF= 16 Eeigen=-6634.7673702811571 (Hartree) NormRD= 0.0709757220210 SCF= 17 Eeigen=-6634.7008081068634 (Hartree) NormRD= 0.0250566938321 SCF= 18 Eeigen=-6634.6636799894350 (Hartree) NormRD= 0.0088597042309 SCF= 19 Eeigen=-6634.6418382292595 (Hartree) NormRD= 0.0031310156391 SCF= 20 Eeigen=-6634.6291889067843 (Hartree) NormRD= 0.0011071441123 SCF= 21 Eeigen=-6634.6217212604706 (Hartree) NormRD= 0.0003916378395 SCF= 22 Eeigen=-6634.6173520289258 (Hartree) NormRD= 0.0001385797501 SCF= 23 Eeigen=-6634.6147548699582 (Hartree) NormRD= 0.0000490482300 SCF= 24 Eeigen=-6634.6132198272435 (Hartree) NormRD= 0.0000173634124 SCF= 25 Eeigen=-6634.6123059572192 (Hartree) NormRD= 0.0000061477441 SCF= 26 Eeigen=-6634.6117639462864 (Hartree) NormRD= 0.0000021769588 SCF= 27 Eeigen=-6634.6114413178693 (Hartree) NormRD= 0.0000007709458 SCF= 28 Eeigen=-6634.6112499664205 (Hartree) NormRD= 0.0000002730398 SCF= 29 Eeigen=-6634.6111362792617 (Hartree) NormRD= 0.0000000967042 SCF= 30 Eeigen=-6634.6110689677216 (Hartree) NormRD= 0.0000000342511 SCF= 31 Eeigen=-6634.6110291007053 (Hartree) NormRD= 0.0000000121312 SCF= 32 Eeigen=-6634.6110055855852 (Hartree) NormRD= 0.0000000042967 SCF= 33 Eeigen=-6634.6109916692585 (Hartree) NormRD= 0.0000000015218 SCF= 34 Eeigen=-6634.6109835570251 (Hartree) NormRD= 0.0000000005390 SCF= 35 Eeigen=-6634.6109787103851 (Hartree) NormRD= 0.0000000001909 SCF= 36 Eeigen=-6634.6109772127193 (Hartree) NormRD= 0.0000000001167 SCF= 37 Eeigen=-6634.6109769803570 (Hartree) NormRD= 0.0000000001071 SCF= 38 Eeigen=-6634.6109769457853 (Hartree) NormRD= 0.0000000001061 SCF= 39 Eeigen=-6634.6109769504528 (Hartree) NormRD= 0.0000000001059 SCF= 40 Eeigen=-6634.6109769723889 (Hartree) NormRD= 0.0000000001057 SCF= 41 Eeigen=-6634.6109769718305 (Hartree) NormRD= 0.0000000001055 SCF= 42 Eeigen=-6634.6109769725463 (Hartree) NormRD= 0.0000000001052 SCF= 43 Eeigen=-6634.6109769723862 (Hartree) NormRD= 0.0000000001050 SCF= 44 Eeigen=-6634.6109769645054 (Hartree) NormRD= 0.0000000001048 SCF= 45 Eeigen=-6634.6109769578843 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1747.1208823202469 -1747.1208823202469 n= 2 l= 0 -285.4972719874013 -285.4972719874013 n= 2 l= 1 -247.4635094449889 -270.4468699677903 n= 3 l= 0 -63.9374065738871 -63.9374065738871 n= 3 l= 1 -52.9789939172603 -57.7878299248728 n= 3 l= 2 -40.8809092514948 -41.8893265891252 n= 4 l= 0 -12.5648662704503 -12.5648662704503 n= 4 l= 1 -9.1048658100412 -10.1583557966071 n= 4 l= 2 -4.8150661216077 -4.9978184506216 n= 4 l= 3 -0.0865860727087 -0.1102499433032 n= 5 l= 0 -1.6210213572981 -1.6210213572981 n= 5 l= 1 -0.8346840398375 -0.9722498390045 n= 6 l= 0 -0.1407377989096 -0.1407377989096 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6634.6109769578843 Ekin = 11682.4834974469068 EHart = 4229.1610088242778 Exc = -179.9460282078332 Eec = -26547.4146503968404 Etot = Ekin + EHart + Exc + Eec Etot = -10815.7161723334884 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 980.6943637831 980.6943637831 L=0, dif of log deris for semi local = 1057.3820531297 1057.3820531297 L=1, dif of log deris for all electrons = 2077.9167547596 1073.2654943404 L=1, dif of log deris for semi local = 6132.5926992041 69.3460952828 L=2, dif of log deris for all electrons = 187747.4824242874 3.5711767233 L=2, dif of log deris for semi local = 1020.9486960684 1.2920743941 L=3, dif of log deris for all electrons = 1029.6617950848 646.8511132527 L=3, dif of log deris for semi local = 53.3844047342 75.3673598860 *********************************************************** ** Core electron densities for PCC ** ***********************************************************