*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pr_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 59 max.ocupied.N 6 total.electron 59.0000 valence.electron 13.0000 <<< 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 4.30000 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=-6254.5733062068894 (Hartree) NormRD=57077.4782749434089 SCF= 2 Eeigen=-6148.7904635081595 (Hartree) NormRD=58161.7736117154491 SCF= 3 Eeigen=-6149.8007177072786 (Hartree) NormRD=58038.4160517776545 SCF= 4 Eeigen=-6385.1511258137771 (Hartree) NormRD=19350.5144863002934 SCF= 5 Eeigen=-6274.2184454527160 (Hartree) NormRD=6207.0099034673121 SCF= 6 Eeigen=-5900.5970335479342 (Hartree) NormRD=2211.5501547933318 SCF= 7 Eeigen=-5591.1459221457253 (Hartree) NormRD=671.9966822012112 SCF= 8 Eeigen=-5679.3964875052807 (Hartree) NormRD=221.8105745909200 SCF= 9 Eeigen=-5670.0767981865301 (Hartree) NormRD= 76.8791062834880 SCF= 10 Eeigen=-5664.8759232213470 (Hartree) NormRD= 26.7959399867446 SCF= 11 Eeigen=-5662.6399084409304 (Hartree) NormRD= 9.3734720206769 SCF= 12 Eeigen=-5661.5113683344152 (Hartree) NormRD= 3.2878216464809 SCF= 13 Eeigen=-5660.8731233220333 (Hartree) NormRD= 1.1552878618188 SCF= 14 Eeigen=-5660.5063708019297 (Hartree) NormRD= 0.4064984360318 SCF= 15 Eeigen=-5660.2959338175606 (Hartree) NormRD= 0.1431794692561 SCF= 16 Eeigen=-5660.1757517338801 (Hartree) NormRD= 0.0504739761537 SCF= 17 Eeigen=-5660.1068732542999 (Hartree) NormRD= 0.0178056793023 SCF= 18 Eeigen=-5660.0674799039871 (Hartree) NormRD= 0.0062854939663 SCF= 19 Eeigen=-5660.0445145791600 (Hartree) NormRD= 0.0022197326499 SCF= 20 Eeigen=-5660.0313551677245 (Hartree) NormRD= 0.0007842374361 SCF= 21 Eeigen=-5660.0237248141293 (Hartree) NormRD= 0.0002771721102 SCF= 22 Eeigen=-5660.0192783296761 (Hartree) NormRD= 0.0000979896665 SCF= 23 Eeigen=-5660.0166784827188 (Hartree) NormRD= 0.0000346510911 SCF= 24 Eeigen=-5660.0151672278262 (Hartree) NormRD= 0.0000122557614 SCF= 25 Eeigen=-5660.0142627040068 (Hartree) NormRD= 0.0000043353800 SCF= 26 Eeigen=-5660.0137498597724 (Hartree) NormRD= 0.0000015338146 SCF= 27 Eeigen=-5660.0134223746554 (Hartree) NormRD= 0.0000005426731 SCF= 28 Eeigen=-5660.0132558198748 (Hartree) NormRD= 0.0000001920244 SCF= 29 Eeigen=-5660.0131523052651 (Hartree) NormRD= 0.0000000679509 SCF= 30 Eeigen=-5660.0130800021179 (Hartree) NormRD= 0.0000000240426 SCF= 31 Eeigen=-5660.0130383621263 (Hartree) NormRD= 0.0000000085073 SCF= 32 Eeigen=-5660.0130272302194 (Hartree) NormRD= 0.0000000030112 SCF= 33 Eeigen=-5660.0130011699075 (Hartree) NormRD= 0.0000000010649 SCF= 34 Eeigen=-5660.0130117907966 (Hartree) NormRD= 0.0000000003774 SCF= 35 Eeigen=-5660.0129943267157 (Hartree) NormRD= 0.0000000001333 SCF= 36 Eeigen=-5660.0129963518411 (Hartree) NormRD= 0.0000000000957 SCF= 37 Eeigen=-5660.0129966071472 (Hartree) NormRD= 0.0000000000918 SCF= 38 Eeigen=-5660.0129965837432 (Hartree) NormRD= 0.0000000000914 SCF= 39 Eeigen=-5660.0129965633760 (Hartree) NormRD= 0.0000000000913 SCF= 40 Eeigen=-5660.0129965446940 (Hartree) NormRD= 0.0000000000911 SCF= 41 Eeigen=-5660.0129965251672 (Hartree) NormRD= 0.0000000000909 SCF= 42 Eeigen=-5660.0129964913003 (Hartree) NormRD= 0.0000000000907 SCF= 43 Eeigen=-5660.0129964636208 (Hartree) NormRD= 0.0000000000905 SCF= 44 Eeigen=-5660.0129964329344 (Hartree) NormRD= 0.0000000000903 SCF= 45 Eeigen=-5660.0129964119296 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1510.6281194128846 -1510.6281194128846 n= 2 l= 0 -241.9785197972808 -241.9785197972808 n= 2 l= 1 -211.0688212967994 -228.1188210947969 n= 3 l= 0 -53.0021265478025 -53.0021265478025 n= 3 l= 1 -44.0266277087511 -47.5365968812899 n= 3 l= 2 -33.5050047016740 -34.2341813634502 n= 4 l= 0 -10.4757890514053 -10.4757890514053 n= 4 l= 1 -7.6452731206118 -8.3986623903030 n= 4 l= 2 -3.9983005426560 -4.1249680305203 n= 4 l= 3 -0.0372968313353 -0.0500910389473 n= 5 l= 0 -1.4250063067177 -1.4250063067177 n= 5 l= 1 -0.7647427124112 -0.8675117493001 n= 6 l= 0 -0.1346741600156 -0.1346741600156 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5660.0129964119296 Ekin = 9848.0126724134334 EHart = 3592.6726846574861 Exc = -161.8013694941314 Eec = -22488.3086821103825 Etot = Ekin + EHart + Exc + Eec Etot = -9209.4246945335944 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2255.0697756413 2255.0697756413 L=0, dif of log deris for semi local = 80235.4923428119 80235.4923428119 L=1, dif of log deris for all electrons = 1470.4441643865 309581.9880592687 L=1, dif of log deris for semi local = 486.3490379213 10730.5499547157 L=2, dif of log deris for all electrons = 16.9371593121 6756.3776368166 L=2, dif of log deris for semi local = 9.6611570462 46239.2098579726 L=3, dif of log deris for all electrons = 714.6185759600 2217.4739224471 L=3, dif of log deris for semi local = 3.3591301573 6.2787538707 *********************************************************** ** Core electron densities for PCC ** ***********************************************************