*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Ce_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 58 max.ocupied.N 6 total.electron 58.0000 valence.electron 12.0000 <<< 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 4.40000 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 3.00000 num.of.partition 5000 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-5979.3619662177280 (Hartree) NormRD=53030.5412776191588 SCF= 2 Eeigen=-5887.6340281121884 (Hartree) NormRD=53839.2506371761483 SCF= 3 Eeigen=-5888.6404512836571 (Hartree) NormRD=53725.0363403377851 SCF= 4 Eeigen=-6105.3843956994633 (Hartree) NormRD=17838.3641063188006 SCF= 5 Eeigen=-5981.4150483105550 (Hartree) NormRD=5717.2908455925790 SCF= 6 Eeigen=-5621.4436243917880 (Hartree) NormRD=2110.7336693847069 SCF= 7 Eeigen=-5414.0484611048887 (Hartree) NormRD=614.1693840959782 SCF= 8 Eeigen=-5445.8878021062164 (Hartree) NormRD=209.0933208839079 SCF= 9 Eeigen=-5446.5516590388115 (Hartree) NormRD= 72.6137159152542 SCF= 10 Eeigen=-5444.4449346279671 (Hartree) NormRD= 25.3198057902596 SCF= 11 Eeigen=-5442.6449826373528 (Hartree) NormRD= 8.8771510562828 SCF= 12 Eeigen=-5441.8005175480812 (Hartree) NormRD= 3.1193986053745 SCF= 13 Eeigen=-5441.3516230714358 (Hartree) NormRD= 1.0978141480517 SCF= 14 Eeigen=-5441.0913071995774 (Hartree) NormRD= 0.3868151891576 SCF= 15 Eeigen=-5440.9350433799254 (Hartree) NormRD= 0.1364170152792 SCF= 16 Eeigen=-5440.8401787099410 (Hartree) NormRD= 0.0481437960864 SCF= 17 Eeigen=-5440.7829679246379 (Hartree) NormRD= 0.0170003688512 SCF= 18 Eeigen=-5440.7482852827643 (Hartree) NormRD= 0.0060058691183 SCF= 19 Eeigen=-5440.7273750612439 (Hartree) NormRD= 0.0021225431195 SCF= 20 Eeigen=-5440.7147997927759 (Hartree) NormRD= 0.0007503597930 SCF= 21 Eeigen=-5440.7072489819375 (Hartree) NormRD= 0.0002653313978 SCF= 22 Eeigen=-5440.7027206903349 (Hartree) NormRD= 0.0000938406782 SCF= 23 Eeigen=-5440.7000080948983 (Hartree) NormRD= 0.0000331938379 SCF= 24 Eeigen=-5440.6983850592778 (Hartree) NormRD= 0.0000117427782 SCF= 25 Eeigen=-5440.6974151516742 (Hartree) NormRD= 0.0000041544830 SCF= 26 Eeigen=-5440.6968363008136 (Hartree) NormRD= 0.0000014698857 SCF= 27 Eeigen=-5440.6964912935773 (Hartree) NormRD= 0.0000005200677 SCF= 28 Eeigen=-5440.6962860052636 (Hartree) NormRD= 0.0000001840090 SCF= 29 Eeigen=-5440.6961710649830 (Hartree) NormRD= 0.0000000651071 SCF= 30 Eeigen=-5440.6960999503390 (Hartree) NormRD= 0.0000000230351 SCF= 31 Eeigen=-5440.6960574221475 (Hartree) NormRD= 0.0000000081496 SCF= 32 Eeigen=-5440.6960322002078 (Hartree) NormRD= 0.0000000028831 SCF= 33 Eeigen=-5440.6960173363686 (Hartree) NormRD= 0.0000000010199 SCF= 34 Eeigen=-5440.6960085809933 (Hartree) NormRD= 0.0000000003608 SCF= 35 Eeigen=-5440.6960034125732 (Hartree) NormRD= 0.0000000001276 SCF= 36 Eeigen=-5440.6960023219017 (Hartree) NormRD= 0.0000000000930 SCF= 37 Eeigen=-5440.6960022019903 (Hartree) NormRD= 0.0000000000896 SCF= 38 Eeigen=-5440.6960021910472 (Hartree) NormRD= 0.0000000000893 SCF= 39 Eeigen=-5440.6960021790510 (Hartree) NormRD= 0.0000000000891 SCF= 40 Eeigen=-5440.6960021801124 (Hartree) NormRD= 0.0000000000889 SCF= 41 Eeigen=-5440.6960021702162 (Hartree) NormRD= 0.0000000000887 SCF= 42 Eeigen=-5440.6960021590039 (Hartree) NormRD= 0.0000000000885 SCF= 43 Eeigen=-5440.6960021574605 (Hartree) NormRD= 0.0000000000884 SCF= 44 Eeigen=-5440.6960021513069 (Hartree) NormRD= 0.0000000000882 SCF= 45 Eeigen=-5440.6960021538789 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1454.7623732849224 -1454.7623732849224 n= 2 l= 0 -231.9745104603632 -231.9745104603632 n= 2 l= 1 -202.6344595100744 -218.4101880505334 n= 3 l= 0 -50.6692607160765 -50.6692607160765 n= 3 l= 1 -42.1363299674909 -45.3668849794482 n= 3 l= 2 -31.9844212739463 -32.6535166411108 n= 4 l= 0 -10.2030157855074 -10.2030157855074 n= 4 l= 1 -7.5099650141811 -8.2030051492504 n= 4 l= 2 -4.0082453103005 -4.1243980706504 n= 4 l= 3 -0.1862494305928 -0.1987512239158 n= 5 l= 0 -1.4819180946506 -1.4819180946506 n= 5 l= 1 -0.8284220367030 -0.9303284370942 n= 5 l= 2 -0.1177666991302 -0.1249075489165 n= 6 l= 0 -0.1441760525973 -0.1441760525973 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5440.6960021538789 Ekin = 9422.4136200857811 EHart = 3433.9754785440732 Exc = -157.0450162728477 Eec = -21532.0266057249537 Etot = Ekin + EHart + Exc + Eec Etot = -8832.6825233679465 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 2160.1670476221 2160.1670476221 L=0, dif of log deris for semi local = 1413.5863498936 1413.5863498936 L=1, dif of log deris for all electrons = 7505.0962760760 2303.9163775265 L=1, dif of log deris for semi local = 4522.0198170236 4002.5914427219 L=2, dif of log deris for all electrons = 2.9283178620 2.4647862706 L=2, dif of log deris for semi local = 1.1866686749 1.1066114587 L=3, dif of log deris for all electrons = 1027.1998123350 757.2500185919 L=3, dif of log deris for semi local = 237.0154193148 193.2043094248 *********************************************************** ** Core electron densities for PCC ** ***********************************************************