[Pw_forum] Iron & Starting Magnetization

[Ben Palmer]

Hi Everyone,

I've been trying to run pwscf to optimise ferromagnetic Iron BCC .  This 
is my input file:

&CONTROL
   restart_mode = 'from_scratch'
   calculation  = "vc-relax",
   etot_conv_thr = 1.0E-5,
   forc_conv_thr = 1.0D-4,
   nstep = 200,
   prefix       = "FeCrBCC2",
   pseudo_dir   = "/apps/qe-5.0.1/pseudo",
   outdir       = "/scratch/pwscf",
/
&SYSTEM
   ibrav     = 12,
   celldm(1) = 5.3,
   celldm(2) = 1,
   celldm(3) = 1,
   celldm(4) = 0,
   nat       = 2,
   ntyp      = 1,
   noncolin=.true.,
   lspinorb=.true.,
   ecutwfc   = 50.0,
   ecutrho   = 500,
   occupations = 'smearing',
   smearing  = 'mv',
   degauss   = 0.04,
   starting_magnetization(1) = 0.5,
/
&ELECTRONS
   diagonalization='david',
   mixing_mode = 'plain',
   mixing_beta = 0.7,
   conv_thr    = 1.0D-9,
/
&IONS
ion_dynamics='bfgs',
/
&CELL
cell_dynamics='bfgs',
press = 0.0,
cell_factor = 2.4,
/
ATOMIC_SPECIES
Fe1  55.8450  Fe.rel-pbesol-spn-kjpaw_psl.0.2.1.UPF
ATOMIC_POSITIONS crystal
Fe1 0 0 0
Fe1 0.5 0.5 0.5
K_POINTS automatic
   4 4 4  1 1 1

It seems to work for Fe.rel-pz-spn-kjpaw_psl.0.2.1.UPF and 
Fe.rel-pz-spn-rrkjus_psl.0.2.1.UPF, but when I use one of the full 
relativistic GGA pseudopotentials the cell parameters don't change, and 
this message is printed in the output file:

      entering subroutine stress ...

      Message from routine stres:
      noncollinear stress + GGA not implemented

  I just wondered, are there any extra settings needed for the GGA 
pseudopotentials to work?

Thanks

Ben Palmer
Student @ University of Birmingham UK