*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Nd_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 60 max.ocupied.N 6 total.electron 60.0000 valence.electron 14.0000 <<< 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=-6527.3184093787850 (Hartree) NormRD=61347.7412201732586 SCF= 2 Eeigen=-6498.9553086526812 (Hartree) NormRD=61808.0115818634295 SCF= 3 Eeigen=-6499.7313788579631 (Hartree) NormRD=61676.9839104565253 SCF= 4 Eeigen=-6735.5341000263124 (Hartree) NormRD=21111.4888668060048 SCF= 5 Eeigen=-6754.3297216747278 (Hartree) NormRD=6822.4247873012146 SCF= 6 Eeigen=-6348.4396272392451 (Hartree) NormRD=2416.3379804152887 SCF= 7 Eeigen=-6042.9589692422087 (Hartree) NormRD=775.8918376469582 SCF= 8 Eeigen=-6024.1370283090055 (Hartree) NormRD=271.8095121481749 SCF= 9 Eeigen=-5994.6899748816686 (Hartree) NormRD= 97.2636810513988 SCF= 10 Eeigen=-5981.8205797639557 (Hartree) NormRD= 33.3197974688035 SCF= 11 Eeigen=-5972.5619297677722 (Hartree) NormRD= 11.7109300079875 SCF= 12 Eeigen=-5969.5797896935892 (Hartree) NormRD= 4.1298227121972 SCF= 13 Eeigen=-5967.6121523617785 (Hartree) NormRD= 1.4581216678820 SCF= 14 Eeigen=-5966.7657770437527 (Hartree) NormRD= 0.5151499536930 SCF= 15 Eeigen=-5966.2902587587832 (Hartree) NormRD= 0.1821544370043 SCF= 16 Eeigen=-5966.0646357855803 (Hartree) NormRD= 0.0644498324838 SCF= 17 Eeigen=-5965.9441709381235 (Hartree) NormRD= 0.0228184510934 SCF= 18 Eeigen=-5965.8843607664985 (Hartree) NormRD= 0.0080833873908 SCF= 19 Eeigen=-5965.8530629658899 (Hartree) NormRD= 0.0028650498261 SCF= 20 Eeigen=-5965.8371476559596 (Hartree) NormRD= 0.0010159645274 SCF= 21 Eeigen=-5965.8288708714908 (Hartree) NormRD= 0.0003604258470 SCF= 22 Eeigen=-5965.8246224590494 (Hartree) NormRD= 0.0001279159867 SCF= 23 Eeigen=-5965.8224253199724 (Hartree) NormRD= 0.0000454138242 SCF= 24 Eeigen=-5965.8212973636764 (Hartree) NormRD= 0.0000161282523 SCF= 25 Eeigen=-5965.8207239093208 (Hartree) NormRD= 0.0000057293626 SCF= 26 Eeigen=-5965.8204353770598 (Hartree) NormRD= 0.0000020357726 SCF= 27 Eeigen=-5965.8202934103838 (Hartree) NormRD= 0.0000007235048 SCF= 28 Eeigen=-5965.8202257289458 (Hartree) NormRD= 0.0000002571723 SCF= 29 Eeigen=-5965.8201967230652 (Hartree) NormRD= 0.0000000914273 SCF= 30 Eeigen=-5965.8201844194446 (Hartree) NormRD= 0.0000000325071 SCF= 31 Eeigen=-5965.8201807238966 (Hartree) NormRD= 0.0000000115591 SCF= 32 Eeigen=-5965.8201804780947 (Hartree) NormRD= 0.0000000041105 SCF= 33 Eeigen=-5965.8201815925340 (Hartree) NormRD= 0.0000000014621 SCF= 34 Eeigen=-5965.8201814737786 (Hartree) NormRD= 0.0000000005200 SCF= 35 Eeigen=-5965.8201826175900 (Hartree) NormRD= 0.0000000001849 SCF= 36 Eeigen=-5965.8201830000580 (Hartree) NormRD= 0.0000000001154 SCF= 37 Eeigen=-5965.8201830691487 (Hartree) NormRD= 0.0000000001067 SCF= 38 Eeigen=-5965.8201830769949 (Hartree) NormRD= 0.0000000001057 SCF= 39 Eeigen=-5965.8201830787666 (Hartree) NormRD= 0.0000000001055 SCF= 40 Eeigen=-5965.8201830805219 (Hartree) NormRD= 0.0000000001053 SCF= 41 Eeigen=-5965.8201830822954 (Hartree) NormRD= 0.0000000001051 SCF= 42 Eeigen=-5965.8201830840453 (Hartree) NormRD= 0.0000000001049 SCF= 43 Eeigen=-5965.8201830858197 (Hartree) NormRD= 0.0000000001046 SCF= 44 Eeigen=-5965.8201830875587 (Hartree) NormRD= 0.0000000001044 SCF= 45 Eeigen=-5965.8201830893349 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1586.8616882473352 -1586.8616882473352 n= 2 l= 0 -256.6250003570891 -256.6250003570891 n= 2 l= 1 -224.2382781488828 -243.2884258918821 n= 3 l= 0 -55.6188878430044 -55.6188878430044 n= 3 l= 1 -46.1195429306925 -49.9264430593419 n= 3 l= 2 -34.8594065870229 -35.6800467602201 n= 4 l= 0 -11.0271568141440 -11.0271568141440 n= 4 l= 1 -8.0421483382295 -8.8742088867333 n= 4 l= 2 -4.2174274498499 -4.3640740628757 n= 4 l= 3 -0.0432634321860 -0.0575916375271 n= 5 l= 0 -1.4793533665679 -1.4793533665679 n= 5 l= 1 -0.7857498005415 -0.8988885306530 n= 6 l= 0 -0.1342343164576 -0.1342343164576 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -5965.8201830893349 Ekin = 10398.6591128117834 EHart = 3751.6934340525063 Exc = -217.1034126503868 Eec = -23579.8117597745986 Etot = Ekin + EHart + Exc + Eec Etot = -9646.5626255606949 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 51183.5723480234 51183.5723480234 L=0, dif of log deris for semi local = 43313.2660761680 43313.2660761680 L=1, dif of log deris for all electrons = 4343.8380756498 1089.3755600229 L=1, dif of log deris for semi local = 6951.6324435762 547.0012582405 L=2, dif of log deris for all electrons = 198.4182545796 164.1842711692 L=2, dif of log deris for semi local = 132.3757964202 37.9575840496 L=3, dif of log deris for all electrons = 779.0164433665 2778.5975023707 L=3, dif of log deris for semi local = 6.0409424220 34.9479049343 *********************************************************** ** Core electron densities for PCC ** ***********************************************************