[QE-users] VC-RELAX output file does not show intended results for spin-based calculation

[Tarik]

Dear Experts,

I am trying to include spin-orbit coupling in energy calculations of a
3x3x3 supercell of a material. I looked it up on the internet and wrote the
input code as given below (with atomic positions cropped but the complete
input file is attached herewith) for vc-relax calculations. However, the
generated output file does not contain any new "Atomic positions" or "Cell
parameters". It looks more like an scf output file. Hence can you kindly
let me know where I went wrong?

Input code:
&CONTROL
  calculation = 'vc-relax'
  etot_conv_thr =   1.3500000000d-03
  forc_conv_thr =   1.0000000000d-04
  outdir = './outdir'
  prefix = 'cs'
  pseudo_dir = './'
  nstep = 500
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   4.4000000000d+02
  ecutwfc =   5.5000000000d+01
  ibrav = 0
  nat = 135
  noncolin = .true.
  lspinorb = .true.
  !nosym = .false.
  !nspin = 2
  ntyp = 4
  occupations = 'smearing'
  smearing = 'cold'
  starting_magnetization(1) =   1.0000000000d-01
  starting_magnetization(2) =   1.0000000000d-01
  starting_magnetization(3) =   1.0000000000d-01
  starting_magnetization(4) =   1.0000000000d-01
/
&ELECTRONS
  conv_thr =   2.7000000000d-08
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
&IONS
  ion_dynamics = 'bfgs'
/
&CELL
  cell_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Cs     132.9054519 Cs.rel-pbesol-spn-kjpaw_psl.1.0.0.UPF
Cu     63.546 Cu.rel-pbesol-dn-kjpaw_psl.1.0.0.UPF
I      126.90447 I.rel-pbesol-n-kjpaw_psl.1.0.0.UPF
Pb     207.2 Pb.rel-pbesol-dn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Cs           0.1666669990       0.1666669990       0.1666669990
Cs           0.5000000000       0.1666669990       0.1666669990
Cs           0.8333330150       0.1666669990       0.1666669990
Cs           0.1666669990       0.5000000000       0.1666669990
Cs           0.5000000000       0.5000000000       0.1666669990

K_POINTS automatic
2 2 2 0 0 0
CELL_PARAMETERS angstrom
     18.7120380402       0.0000000000       0.0000000000
      0.0000000000      18.7120380402       0.0000000000
      0.0000000000       0.0000000000      18.7120380402

Thanking you,
Tarik
Indian Institute of Technology
Indore
India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20211231/ae72577b/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 333_cu_relax.in
Type: application/octet-stream
Size: 10118 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20211231/ae72577b/attachment.obj>