*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Pm_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 61 max.ocupied.N 6 total.electron 61.0000 valence.electron 15.0000 <<< 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 1.50000 local.origin.ratio 4.00000 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=-6806.7116809432337 (Hartree) NormRD=65894.0340565076331 SCF= 2 Eeigen=-6673.2983815926191 (Hartree) NormRD=67552.5536693440372 SCF= 3 Eeigen=-6674.3626243220006 (Hartree) NormRD=67409.4307014959486 SCF= 4 Eeigen=-6947.6142947236112 (Hartree) NormRD=22547.6623650114307 SCF= 5 Eeigen=-6926.1556219314543 (Hartree) NormRD=7352.5066323049023 SCF= 6 Eeigen=-6589.4466584178781 (Hartree) NormRD=2645.8452180158770 SCF= 7 Eeigen=-6138.2142843542952 (Hartree) NormRD=830.1221438218213 SCF= 8 Eeigen=-6216.4504534284397 (Hartree) NormRD=280.7030160239845 SCF= 9 Eeigen=-6165.0988604324893 (Hartree) NormRD= 97.9563711777992 SCF= 10 Eeigen=-6151.7279467663648 (Hartree) NormRD= 34.1261173867247 SCF= 11 Eeigen=-6144.5143461605312 (Hartree) NormRD= 11.9122387070600 SCF= 12 Eeigen=-6141.0974910386676 (Hartree) NormRD= 4.1636872362967 SCF= 13 Eeigen=-6139.3137438374233 (Hartree) NormRD= 1.4574404150213 SCF= 14 Eeigen=-6138.4153899954836 (Hartree) NormRD= 0.5107510699764 SCF= 15 Eeigen=-6137.9435462219144 (Hartree) NormRD= 0.1791868363447 SCF= 16 Eeigen=-6137.6986816333892 (Hartree) NormRD= 0.0629271336810 SCF= 17 Eeigen=-6137.5680573972031 (Hartree) NormRD= 0.0221189461403 SCF= 18 Eeigen=-6137.4980391490453 (Hartree) NormRD= 0.0077892009386 SCF= 19 Eeigen=-6137.4601088624677 (Hartree) NormRD= 0.0027421265767 SCF= 20 Eeigen=-6137.4392105533152 (Hartree) NormRD= 0.0009659978736 SCF= 21 Eeigen=-6137.4275558692279 (Hartree) NormRD= 0.0003405100252 SCF= 22 Eeigen=-6137.4209879978634 (Hartree) NormRD= 0.0001200939384 SCF= 23 Eeigen=-6137.4172482505301 (Hartree) NormRD= 0.0000423763678 SCF= 24 Eeigen=-6137.4151034110619 (Hartree) NormRD= 0.0000149594014 SCF= 25 Eeigen=-6137.4138621136099 (Hartree) NormRD= 0.0000052828357 SCF= 26 Eeigen=-6137.4131427878965 (Hartree) NormRD= 0.0000018662196 SCF= 27 Eeigen=-6137.4127244145084 (Hartree) NormRD= 0.0000006594485 SCF= 28 Eeigen=-6137.4124788964682 (Hartree) NormRD= 0.0000002330753 SCF= 29 Eeigen=-6137.4123397944149 (Hartree) NormRD= 0.0000000823967 SCF= 30 Eeigen=-6137.4122551039382 (Hartree) NormRD= 0.0000000291335 SCF= 31 Eeigen=-6137.4122042591480 (Hartree) NormRD= 0.0000000103022 SCF= 32 Eeigen=-6137.4121758425781 (Hartree) NormRD= 0.0000000036435 SCF= 33 Eeigen=-6137.4121586427555 (Hartree) NormRD= 0.0000000012887 SCF= 34 Eeigen=-6137.4121487392376 (Hartree) NormRD= 0.0000000004558 SCF= 35 Eeigen=-6137.4121428483413 (Hartree) NormRD= 0.0000000001612 SCF= 36 Eeigen=-6137.4121413178191 (Hartree) NormRD= 0.0000000001072 SCF= 37 Eeigen=-6137.4121411110991 (Hartree) NormRD= 0.0000000001009 SCF= 38 Eeigen=-6137.4121410957996 (Hartree) NormRD= 0.0000000001002 SCF= 39 Eeigen=-6137.4121411053065 (Hartree) NormRD= 0.0000000001000 SCF= 40 Eeigen=-6137.4121410950129 (Hartree) NormRD= 0.0000000000998 SCF= 41 Eeigen=-6137.4121410898679 (Hartree) NormRD= 0.0000000000996 SCF= 42 Eeigen=-6137.4121410971720 (Hartree) NormRD= 0.0000000000994 SCF= 43 Eeigen=-6137.4121410806001 (Hartree) NormRD= 0.0000000000992 SCF= 44 Eeigen=-6137.4121410715916 (Hartree) NormRD= 0.0000000000990 SCF= 45 Eeigen=-6137.4121410716552 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1626.4141430369182 -1626.4141430369182 n= 2 l= 0 -263.2128402815257 -263.2128402815257 n= 2 l= 1 -228.9157719073880 -248.7561839733278 n= 3 l= 0 -58.3572923218303 -58.3572923218303 n= 3 l= 1 -48.4339315286909 -52.5543012321084 n= 3 l= 2 -37.1403993346226 -38.0006552600440 n= 4 l= 0 -11.5128817642547 -11.5128817642547 n= 4 l= 1 -8.3782210395198 -9.2727450768509 n= 4 l= 2 -4.4135584352604 -4.5665564842546 n= 4 l= 3 -0.0680235547034 -0.0859035355845 n= 5 l= 0 -1.5245268409562 -1.5245268409562 n= 5 l= 1 -0.8017757160165 -0.9213157353618 n= 6 l= 0 -0.1376843281328 -0.1376843281328 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -6137.4121410716552 Ekin = 10738.1573551028505 EHart = 3900.6218616290344 Exc = -170.7850537316319 Eec = -24460.4166945668876 Etot = Ekin + EHart + Exc + Eec Etot = -9992.4225315666354 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 894.2357537508 894.2357537508 L=0, dif of log deris for semi local = 1871.6749335302 1871.6749335302 L=1, dif of log deris for all electrons = 827.4470448946 8716.8914038568 L=1, dif of log deris for semi local = 635.3363960493 63.9971415257 L=2, dif of log deris for all electrons = 406138.7087587446 19.8514431970 L=2, dif of log deris for semi local = 421080.5467090941 6.1504151758 L=3, dif of log deris for all electrons = 9062.4614000800 1201.0229460496 L=3, dif of log deris for semi local = 3.1286730453 4.2738909159 *********************************************************** ** Core electron densities for PCC ** ***********************************************************