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I have been trying to find the appropriate k-point grid via convergence in quantum ESPRESSO (QE). The following is my input file.

&CONTROL
  calculation = 'scf'
  outdir = './outdir'
  verbosity = 'high'
  tprnfor = .true.
  tstress = .true.
  pseudo_dir = '.'
/
&SYSTEM
  ibrav = 0
  A =    3.35381
  nat = 3
  ntyp = 2
  ecutwfc = 55
  ecutrho = 650
  starting_magnetization(1) = 1
  starting_magnetization(2) = 0
  lspinorb = .true.
  noncolin = .true.
  occupations = 'smearing'
  smearing = 'mv'
  degauss = 0.005d0      
/
&ELECTRONS
  conv_thr = 1e-8
  mixing_beta = 0.7d0
/
CELL_PARAMETERS {alat}
  1.000000000000000   0.000000000000000   0.000000000000000 
 -0.500000000000000   0.866025403784439   0.000000000000000 
  0.000000000000000   0.000000000000000   2.087308375869810 
ATOMIC_SPECIES
  V   50.94150  V.rel-pbe-spnl-kjpaw_psl.1.0.0.UPF
  Se   78.96000  Se.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
 Se   0.666666666666667   0.333333333333333   0.774935000000000 
 Se   0.333333333333333   0.666666666666667   0.225065000000000 
 V   0.000000000000000   0.000000000000000   0.000000000000000 
K_POINTS {automatic}
  6 6 6 0 0 0
      

Here when the Spin Orbit Coupling (SOC) of the material is included as given in the input file. QE is not able to calculate the stress and pressure. And indicates the following message :

 Computing stress (Cartesian axis) and pressure

 Message from routine stres:
 noncollinear stress + GGA not implemented

Is there a way I could calculate the pressure and use SOC at the same time?

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  • $\begingroup$ +1 for sure as this is an interesting question, but the original title had to be changed I think, so I edited it. It seems clear enough that in QE you can't ordinarily use a GGA with noncollinear stress! $\endgroup$ – Nike Dattani Jan 22 at 16:36
  • 1
    $\begingroup$ @NikeDattani Thank you for the edit. The question looks much better now. $\endgroup$ – Atom Jan 22 at 17:50
  • $\begingroup$ Please, take a look here, maybe can help you. $\endgroup$ – Camps Jan 22 at 19:34
  • $\begingroup$ @Camps thank you... that helps $\endgroup$ – Atom Jan 23 at 13:46

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