[Pw_forum] The total magnetization of Au atom is 0? what's wrong?

Fen Hong gm030212 at gmail.com
Wed Jan 19 04:20:35 CET 2011


Dear all,
I am going to calculate the total magnetization  of Au atom by
norm-conserving pseudopotential.
The total magnetization I got is 0 not 1 (I supposed).
What/s the reason, the pseudopotential or the input?
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.
&CONTROL
  calculation    = "relax",
  prefix         = "Au-60"
  nstep          = 500,
  pseudo_dir   =
  outdir       =
/
&SYSTEM
  ibrav                  = 4,
  celldm(1)              = 33.123112,
  celldm(3)              = 1.42628937, !a=25Ang
  nat                    = 1,
  ntyp                   = 1,
  ecutwfc                = 60.0D0,
  nspin                  = 2,
  starting_magnetization(1) = 0.5,
  occupations      = "smearing",
  degauss          = 0.05,
/
&ELECTRONS
  conv_thr    = 1.0D-8,
  mixing_beta = 0.3D0,
  electron_maxstep = 400,
/
&IONS
  ds                = 1.D-8,
/
ATOMIC_SPECIES
Au 196.96655    Au-wc.UPF
ATOMIC_POSITIONS { angstrom }
Au          3.755923000      7.951333000      7.475759000
K_POINTS {gamma}

The pseusopotential input.
 &input
    atom='Au',
    config='[Xe] 4f14 5d10 6s1 6p0',
    iswitch=3,
    dft='wc'
    rlderiv=3.0, nld=3, eminld=-3.0, emaxld=+2.0
 /
 &inputp
   lloc=0,
   pseudotype=2,
   zval = 11,
   file_pseudopw='Au-wc.UPF',
   tm = .true.
 /
3
6P  2  1  0.00  -0.10 3.30  3.30
5D  3  2 10.00  0.00  1.90  1.90
6S  1  0  1.00  0.00  2.40  2.40
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