[QE-users] Noncollinear DFT+U

[Jinyuan Wu]

Dear QE users,

I'm trying to do a DFT+U calculation on the material monolayer 1T' WTe2,
which is known to have strong SOC effects. It is mentioned in Hubbard_input.pdf
(quantum-espresso.org)
<https://www.quantum-espresso.org/Doc/user_guide_PDF/Hubbard_input.pdf> that
"however, Liechtenstein’s DFT+U supports the noncollinear spin-polarized
case, and so if you use this case then the code will automatically switch
to the Liechtenstein’s DFT+U". The documentation however doesn't explicitly
mention how to carry out a noncollinear DFT+U calculation. Currently I'm
using the following input file:

&CONTROL
  calculation = 'scf'
  etot_conv_thr =   1.2000000000d-04
  forc_conv_thr =   1.0000000000d-04
  outdir = './'
  prefix = 'WTe2'
  pseudo_dir = '../pseudo/'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   7.3498618000d-03
  ecutrho =   640
  ecutwfc =   80
  ibrav = 0
  nat = 6
  nosym = .false.
  ntyp = 2
  occupations = 'smearing'
  smearing = 'gaussian'
  noncolin = .true.
  lspinorb = .true.
/
&ELECTRONS
  conv_thr =   2.4000000000d-09
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
ATOMIC_SPECIES
Te     127.6    Te_pbe_v1.uspp.F.UPF
W      183.84   W_pbe_v1.2.uspp.F.UPF
CELL_PARAMETERS (angstrom)
   6.336599029   0.000000000   0.000000000
   0.000000000   3.520370517   0.000000000
   0.000000000   0.000000000  20.160000000
ATOMIC_POSITIONS (crystal)
W             0.8214704044        0.7500000000        0.4951630000    1
 1   0
W             0.1785295956        0.2500000000        0.5048380000    1
 1   0
Te            0.0812386096        0.7500000000        0.6035080000    1
 1   0
Te            0.5726099734        0.2500000000        0.5730930000    1
 1   0
Te            0.4273900266        0.7500000000        0.4269070000    1
 1   0
Te            0.9187613904        0.2500000000        0.3964920000    1
 1   0
HUBBARD (ortho-atomic)
U W-5d 4
J W-5d 4
K_POINTS automatic
40 40 1 0 0 0

This input file however results in "Noncollinear case is not supported".
I'm wondering how I should modify it to let it work.

Best regards,
Jinyuan
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