[QE-users] QE for HgTe with Spin-Orbit Coupling

[박기명]

You didn't include atomic_species and atomic_positions information.
Plus, sometimes you have to calculate all k-point, if you do spin_orbit cal.

Thank you.

Gimyung Park
Yonsei University
-----Original Message-----
From: "sally issa"<sally.issa1 at outlook.com>
To: "users at lists.quantum-espresso.org"<users at lists.quantum-espresso.org>;
Cc:
Sent: 2025-02-22 (토) 01:25:45 (GMT+09:00)
Subject: [QE-users] QE for HgTe with Spin-Orbit Coupling

Dear all,
I am currently working on an optimization for the ecutwfc parameter in Quantum Espresso for HgTe, including spin-orbit coupling. However, I suspect there might be an error in my input file.
Has anyone previously performed a Quantum Espresso calculation for HgTe considering spin-orbit coupling? If so, could you kindly share your experience or offer guidance on any potential mistakes in the input? Any help would be greatly appreciated!
Thank you in advance for your time and assistance.
Best regards,
Sally
FYI:
PP:
  Hg  200.59  Hg.rel-pz-dn-kjpaw_psl.0.2.2.UPF
  Te  127.60  Te.rel-pz-dn-kjpaw_psl.0.2.2.UPF
------
for ECUT in 30 40 50 60 70; do
    ECUTRHO=$((8 * ECUT))
here my input :>>>>
&CONTROL
  calculation = 'vc-relax'
  prefix = 'HgTe'
  pseudo_dir = "$PSEUDO_DIR"
  outdir = "$OUT_DIR"
  nstep = 100              ! Limit relaxation steps
  verbosity = 'high'
  tprnfor = .true.
  tstress = .true.
  etot_conv_thr = 1.0d-6
  forc_conv_thr = 1.0d-3
/
&SYSTEM
  ibrav = 2
  celldm(1) = 12.22  !bohr (Experimental lattice constant for HgTe = 6.46 Å)
  nat = 2
  ntyp = 2
  ecutwfc = $ECUT
  ecutrho = $ECUTRHO
  lspinorb = .true.       ! Include spin-orbit interactions
  noncolin = .true.       ! Non-collinear magnetism for SOC
/
&ELECTRONS
  electron_maxstep = 500
  conv_thr = 1.0d-9
  mixing_beta = 0.7
  diagonalization = 'david'  ! cg: Conjugate Gradient method for better SCF stability
/
&IONS
  ion_dynamics = 'bfgs'
/
&CELL
  cell_dynamics = 'bfgs'
  cell_dofree = 'all'
/
$ATOMIC_SPECIES
$ATOMIC_POSITIONS
K_POINTS automatic
  6 6 6 0 0 0
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250223/30ccbe5d/attachment.html>