Dear all,<br>I was trying to calculate Au atom with spin-polarized by norm-conserving scalar relativistic pseudopotential.<br>The Au configuration is 5d106s1.<br>I thought it would give the result 1, while what I got is "   <br>
     total magnetization       =     0.00 Bohr mag/cell<br>     absolute magnetization    =     0.00 Bohr mag/cell<br>"  Could anyone give me some tips about this or I misunderstand something. Thank you very much.<br>
the Input <br>&CONTROL<br>  calculation    = "relax",<br>  prefix         = "Au-30"<br>  nstep          = 500,<br>  pseudo_dir   = "/home/Au",<br>  outdir       = "/scr/",<br>/<br>
&SYSTEM<br>  ibrav                  = 4,<br>  celldm(1)              = 33.123112,<br>  celldm(3)              = 1.42628937,<br>  nat                    = 1,<br>  ntyp                   = 1,<br>  ecutwfc                = 30.0D0,<br>
  nspin                  = 2,<br>  starting_magnetization(1) = 0.2,<br>  occupations      = "smearing",<br>  degauss          = 0.05,<br>/<br>&ELECTRONS<br>  conv_thr    = 1.0D-8,<br>  mixing_beta = 0.3D0,<br>
  electron_maxstep = 400,<br>/<br>&IONS<br>  ds                = 1.D-8,<br>/<br>ATOMIC_SPECIES<br>Au 196.96655    Au-wc.UPF<br>ATOMIC_POSITIONS { angstrom }<br>Au          3.755923000      7.951333000      7.475759000<br>
K_POINTS {gamma}<br><br>Best wishes,<br>Gao Min<br>Japan<br>