*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Tb_PBE Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type GGA <<< Atom >>> AtomSpecies 65 max.ocupied.N 6 total.electron 65.0000 valence.electron 19.0000 <<< 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=-8062.3007965895140 (Hartree) NormRD=89755.1972466456355 SCF= 2 Eeigen=-7808.9177876037602 (Hartree) NormRD=90032.0818975489819 SCF= 3 Eeigen=-7810.0719157542835 (Hartree) NormRD=89841.6414643580938 SCF= 4 Eeigen=-8139.6456666978702 (Hartree) NormRD=30168.8000760363029 SCF= 5 Eeigen=-8090.1990248556549 (Hartree) NormRD=9838.0749999731379 SCF= 6 Eeigen=-7729.2636354516335 (Hartree) NormRD=3297.2331451529640 SCF= 7 Eeigen=-6960.4680688366616 (Hartree) NormRD=1212.8097126401583 SCF= 8 Eeigen=-7288.5311054493959 (Hartree) NormRD=362.2371466252922 SCF= 9 Eeigen=-7173.7626441727389 (Hartree) NormRD=126.9078235723276 SCF= 10 Eeigen=-7162.3631748186326 (Hartree) NormRD= 43.8906320630654 SCF= 11 Eeigen=-7156.6958973738874 (Hartree) NormRD= 15.3084991537902 SCF= 12 Eeigen=-7154.7209482710432 (Hartree) NormRD= 5.3632407224817 SCF= 13 Eeigen=-7153.5165449277974 (Hartree) NormRD= 1.8853309684224 SCF= 14 Eeigen=-7153.0409063553589 (Hartree) NormRD= 0.6639668855231 SCF= 15 Eeigen=-7152.7111419680823 (Hartree) NormRD= 0.2341089598751 SCF= 16 Eeigen=-7152.5812767361995 (Hartree) NormRD= 0.0826196488714 SCF= 17 Eeigen=-7152.4821942769640 (Hartree) NormRD= 0.0291773048897 SCF= 18 Eeigen=-7152.4436328266738 (Hartree) NormRD= 0.0103100873826 SCF= 19 Eeigen=-7152.4116995234081 (Hartree) NormRD= 0.0036446979943 SCF= 20 Eeigen=-7152.3993575224613 (Hartree) NormRD= 0.0012890382052 SCF= 21 Eeigen=-7152.3886930294584 (Hartree) NormRD= 0.0004560126095 SCF= 22 Eeigen=-7152.3845380704242 (Hartree) NormRD= 0.0001613801215 SCF= 23 Eeigen=-7152.3808795087643 (Hartree) NormRD= 0.0000571181504 SCF= 24 Eeigen=-7152.3794390555158 (Hartree) NormRD= 0.0000202222187 SCF= 25 Eeigen=-7152.3781660324576 (Hartree) NormRD= 0.0000071596386 SCF= 26 Eeigen=-7152.3776594218261 (Hartree) NormRD= 0.0000025354843 SCF= 27 Eeigen=-7152.3772137630440 (Hartree) NormRD= 0.0000008978516 SCF= 28 Eeigen=-7152.3770348127273 (Hartree) NormRD= 0.0000003180093 SCF= 29 Eeigen=-7152.3768825026837 (Hartree) NormRD= 0.0000001126231 SCF= 30 Eeigen=-7152.3768176716339 (Hartree) NormRD= 0.0000000398920 SCF= 31 Eeigen=-7152.3767643576130 (Hartree) NormRD= 0.0000000141280 SCF= 32 Eeigen=-7152.3767377229742 (Hartree) NormRD= 0.0000000050040 SCF= 33 Eeigen=-7152.3767208726258 (Hartree) NormRD= 0.0000000017722 SCF= 34 Eeigen=-7152.3767116652180 (Hartree) NormRD= 0.0000000006277 SCF= 35 Eeigen=-7152.3767058667645 (Hartree) NormRD= 0.0000000002223 SCF= 36 Eeigen=-7152.3767038691421 (Hartree) NormRD= 0.0000000001237 SCF= 37 Eeigen=-7152.3767035422843 (Hartree) NormRD= 0.0000000001101 SCF= 38 Eeigen=-7152.3767034950451 (Hartree) NormRD= 0.0000000001085 SCF= 39 Eeigen=-7152.3767034781658 (Hartree) NormRD= 0.0000000001083 SCF= 40 Eeigen=-7152.3767034835046 (Hartree) NormRD= 0.0000000001081 SCF= 41 Eeigen=-7152.3767034937964 (Hartree) NormRD= 0.0000000001079 SCF= 42 Eeigen=-7152.3767034826215 (Hartree) NormRD= 0.0000000001077 SCF= 43 Eeigen=-7152.3767034827115 (Hartree) NormRD= 0.0000000001075 SCF= 44 Eeigen=-7152.3767034731472 (Hartree) NormRD= 0.0000000001072 SCF= 45 Eeigen=-7152.3767034667890 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1872.8537206245965 -1872.8537206245965 n= 2 l= 0 -308.8721964938582 -308.8721964938582 n= 2 l= 1 -266.7203127722521 -293.2327474619284 n= 3 l= 0 -69.7571170766964 -69.7571170766964 n= 3 l= 1 -57.6699338124915 -63.2531416786011 n= 3 l= 2 -44.7349243091159 -45.9101096979151 n= 4 l= 0 -13.6425323026142 -13.6425323026142 n= 4 l= 1 -9.8337547076004 -11.0665528664634 n= 4 l= 2 -5.2106744901239 -5.4270526832491 n= 4 l= 3 -0.0957410654619 -0.1260417868429 n= 5 l= 0 -1.7171621191323 -1.7171621191323 n= 5 l= 1 -0.8651261584750 -1.0223660776351 n= 6 l= 0 -0.1438054446294 -0.1438054446294 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -7152.3767034667890 Ekin = 12683.8775174678431 EHart = 4578.6603378371210 Exc = -189.2768104217828 Eec = -28753.6963801189231 Etot = Ekin + EHart + Exc + Eec Etot = -11680.4353352357411 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 1238.0189651253 1238.0189651253 L=0, dif of log deris for semi local = 1264.1377163357 1264.1377163357 L=1, dif of log deris for all electrons = 14872.4738809324 761.3148537196 L=1, dif of log deris for semi local = 273.9515038525 4165.8933208459 L=2, dif of log deris for all electrons = 958.5770795748 1.8922532223 L=2, dif of log deris for semi local = 163.8726290705 0.6907643009 L=3, dif of log deris for all electrons = 2953.3239959412 18617.3558990999 L=3, dif of log deris for semi local = 610.0127915140 721.0037017320 *********************************************************** ** Core electron densities for PCC ** ***********************************************************