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.is...@outlook.com>
To: "users@lists.quantum-espresso.org"<users@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
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