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

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?

• +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! Jan 22 at 16:36
• @NikeDattani Thank you for the edit. The question looks much better now.
– Atom
Jan 22 at 17:50