*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Sb_CA Log.print OFF <<< Calculation type >>> eq.type dirac2 calc.type VPS xc.type LDA <<< Atom >>> AtomSpecies 51 max.ocupied.N 5 total.electron 51.0000 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 4 Blochl.projector.num 2 local.type Polynomial local.part.vps 4 local.cutoff 1.40000 local.origin.ratio 3.50000 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=-4425.1639679381506 (Hartree) NormRD=30147.9864951934651 SCF= 2 Eeigen=-4422.8039515062601 (Hartree) NormRD=30118.6477538763829 SCF= 3 Eeigen=-4551.4651059807766 (Hartree) NormRD=10296.0748681493606 SCF= 4 Eeigen=-4427.9974084699297 (Hartree) NormRD=3503.7542744431744 SCF= 5 Eeigen=-4156.2276864559690 (Hartree) NormRD=1037.7105333892223 SCF= 6 Eeigen=-4073.2203406200806 (Hartree) NormRD=442.6376712873624 SCF= 7 Eeigen=-3994.5838912365198 (Hartree) NormRD=150.1011898859356 SCF= 8 Eeigen=-3968.8117955135967 (Hartree) NormRD= 51.7850075945141 SCF= 9 Eeigen=-3957.8632425346077 (Hartree) NormRD= 17.9765733869964 SCF= 10 Eeigen=-3952.7094052175398 (Hartree) NormRD= 6.2622995115193 SCF= 11 Eeigen=-3950.1995197658384 (Hartree) NormRD= 2.1873232987812 SCF= 12 Eeigen=-3948.9484004438486 (Hartree) NormRD= 0.7654544797305 SCF= 13 Eeigen=-3948.3102460720143 (Hartree) NormRD= 0.2683318667439 SCF= 14 Eeigen=-3947.9774701972333 (Hartree) NormRD= 0.0942508790927 SCF= 15 Eeigen=-3947.8013352659696 (Hartree) NormRD= 0.0331362206221 SCF= 16 Eeigen=-3947.7060838495340 (Hartree) NormRD= 0.0116644929025 SCF= 17 Eeigen=-3947.6542895726843 (Hartree) NormRD= 0.0041110629678 SCF= 18 Eeigen=-3947.6255901948634 (Hartree) NormRD= 0.0014505476692 SCF= 19 Eeigen=-3947.6095496554453 (Hartree) NormRD= 0.0005123454862 SCF= 20 Eeigen=-3947.6005033916445 (Hartree) NormRD= 0.0001811382859 SCF= 21 Eeigen=-3947.5953602070381 (Hartree) NormRD= 0.0000640969223 SCF= 22 Eeigen=-3947.5924157131894 (Hartree) NormRD= 0.0000226990116 SCF= 23 Eeigen=-3947.5907201823125 (Hartree) NormRD= 0.0000080442111 SCF= 24 Eeigen=-3947.5897392336615 (Hartree) NormRD= 0.0000028525402 SCF= 25 Eeigen=-3947.5891695927189 (Hartree) NormRD= 0.0000010120887 SCF= 26 Eeigen=-3947.5888378634932 (Hartree) NormRD= 0.0000003592630 SCF= 27 Eeigen=-3947.5886442872566 (Hartree) NormRD= 0.0000001275676 SCF= 28 Eeigen=-3947.5885346223131 (Hartree) NormRD= 0.0000000453176 SCF= 29 Eeigen=-3947.5884689469335 (Hartree) NormRD= 0.0000000161034 SCF= 30 Eeigen=-3947.5884303309076 (Hartree) NormRD= 0.0000000057265 SCF= 31 Eeigen=-3947.5884042693106 (Hartree) NormRD= 0.0000000020357 SCF= 32 Eeigen=-3947.5883905766555 (Hartree) NormRD= 0.0000000007238 SCF= 33 Eeigen=-3947.5883827819039 (Hartree) NormRD= 0.0000000002574 SCF= 34 Eeigen=-3947.5883795161303 (Hartree) NormRD= 0.0000000001290 SCF= 35 Eeigen=-3947.5883789310128 (Hartree) NormRD= 0.0000000001103 SCF= 36 Eeigen=-3947.5883788614733 (Hartree) NormRD= 0.0000000001082 SCF= 37 Eeigen=-3947.5883788538763 (Hartree) NormRD= 0.0000000001079 SCF= 38 Eeigen=-3947.5883788467190 (Hartree) NormRD= 0.0000000001077 SCF= 39 Eeigen=-3947.5883788395727 (Hartree) NormRD= 0.0000000001075 SCF= 40 Eeigen=-3947.5883788324459 (Hartree) NormRD= 0.0000000001073 SCF= 41 Eeigen=-3947.5883788252950 (Hartree) NormRD= 0.0000000001071 SCF= 42 Eeigen=-3947.5883788181654 (Hartree) NormRD= 0.0000000001068 SCF= 43 Eeigen=-3947.5883788110591 (Hartree) NormRD= 0.0000000001066 SCF= 44 Eeigen=-3947.5883788039382 (Hartree) NormRD= 0.0000000001064 SCF= 45 Eeigen=-3947.5883787968314 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** j=l+1/2 j=l-1/2 n= 1 l= 0 -1109.6325942948051 -1109.6325942948051 n= 2 l= 0 -168.8200154090152 -168.8200154090152 n= 2 l= 1 -148.9197534963573 -158.1486579540064 n= 3 l= 0 -33.0400054078244 -33.0400054078244 n= 3 l= 1 -27.0045185631895 -28.7097425889094 n= 3 l= 2 -18.7138286192383 -19.0671040113105 n= 4 l= 0 -5.4168334106248 -5.4168334106248 n= 4 l= 1 -3.6312201740186 -3.9503186701854 n= 4 l= 2 -1.2031716473414 -1.2490189897387 n= 5 l= 0 -0.4745923852463 -0.4745923852463 n= 5 l= 1 -0.1757350024044 -0.1989625333670 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -3947.5883787968314 Ekin = 6847.8760426101626 EHart = 2598.0659105448281 Exc = -165.6506024759871 Eec = -15771.8978631024584 Etot = Ekin + EHart + Exc + Eec Etot = -6491.6065124234547 *********************************************************** ** DATA for factorized norm conserving pseudo potentials ** *********************************************************** j.dependent.pseudo.potentials on L=0, dif of log deris for all electrons = 4117.6356940843 4117.6356940843 L=0, dif of log deris for semi local = 1391.7902359415 1391.7902359415 L=1, dif of log deris for all electrons = 153.8582309070 21106.6516483021 L=1, dif of log deris for semi local = 7433.2063977654 20006.3640087423 L=2, dif of log deris for all electrons = 5522.6721281782 71.7376211357 L=2, dif of log deris for semi local = 6757.2014938342 111.5809517196 L=3, dif of log deris for all electrons = 344.7631752941 154.2180865519 L=3, dif of log deris for semi local = 1.9929067013 0.6007468454 *********************************************************** ** Core electron densities for PCC ** ***********************************************************