Dear all, <br>I am going to calculate the total magnetization  of Au atom by norm-conserving pseudopotential.<br>The total magnetization I got is 0 not 1 (I supposed).<br>What/s the reason, the pseudopotential or the input?<br>
I paste the pseudopotential's input and calculation's input here. I will be very appreciate if anyone can give me some tips.Thank you very much.<br>&CONTROL<br>  calculation    = "relax",<br>  prefix         = "Au-60"<br>
  nstep          = 500,<br>  pseudo_dir   = <br>  outdir       = <br>/<br>&SYSTEM<br>  ibrav                  = 4,<br>  celldm(1)              = 33.123112,<br>  celldm(3)              = 1.42628937, !a=25Ang<br>  nat                    = 1,<br>
  ntyp                   = 1,<br>  ecutwfc                = 60.0D0,<br>  nspin                  = 2,<br>  starting_magnetization(1) = 0.5,<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>The pseusopotential input.<br> &input<br>    atom='Au',<br>    config='[Xe] 4f14 5d10 6s1 6p0',<br>    iswitch=3,<br>
    dft='wc'<br>    rlderiv=3.0, nld=3, eminld=-3.0, emaxld=+2.0<br> /<br> &inputp<br>   lloc=0,<br>   pseudotype=2,<br>   zval = 11,<br>   file_pseudopw='Au-wc.UPF',<br>   tm = .true.<br> /<br>3<br>6P  2  1  0.00  -0.10 3.30  3.30<br>
5D  3  2 10.00  0.00  1.90  1.90<br>6S  1  0  1.00  0.00  2.40  2.40<br><br>