[Pw_forum] optimization using fully relativistic pp

[Sohail Ahmad]

Dear QE users
I am finding difficulty in getting convergence while optimizing structure by vc-relax 
using fully relativistic potential.
Is there any special trick while using fully relativistic pseudo potential ?

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&control
  calculation = 'vc-relax',
  restart_mode = 'from_scratch',
  prefix = 'PtS',
  pseudo_dir = '/home/sohail/Espresso/espresso-5.0.1/pseudo',
  outdir = './OUT',
 /
&system
  ibrav = 0,
  nat = 3, ntyp = 2,
  ecutwfc = 150,
  ecutrho = 600,
  nbnd = 25,
  occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
  noncolin = .true.,
  lspinorb = .true.,
  starting_magnetization(1) = 0.1d0,
 /
 &electrons
  mixing_beta = 0.3,
  conv_thr = 1.0d-9,
 /
&ions
 ion_dynamics = 'bfgs',
/
&cell
 cell_dynamics = 'bfgs',
 press = 0.d0,
 press_conv_thr = 1.2d0,
/
ATOMIC_SPECIES
Pt  195.08  Pt.rel-pbe-n-kjpaw_psl.0.1.UPF
S   32.06  S.rel-pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS  angstrom
Pt  0.00000000  0.00000000  0.00000000
S   1.80374872  1.02665089  1.24494264
S  -1.80374872 -1.02665089 -1.24494264
CELL_PARAMETERS {hexagon}
3.37036749  5.86580486  0.00000000
-6.81427354 0.03307209  0.00000000
0.00000000  0.00000000  28.34590000
K_POINTS AUTOMATIC
12 12 1 1 1 1



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Sohail Ahmad
King Khalid University
Abha, Saudi Arabia