<html><head><style>p{margin-top:0px;margin-bottom:0px;}</style></head><body><div style="font-size:14px; font-family:Gulim,굴림,sans-serif;"><div>You didn't include atomic_species and atomic_positions information.</div><div>Plus, sometimes you have to calculate all k-point, if you do spin_orbit cal.</div><div><br></div><div>Thank you.</div><div><br></div><div><span>Gimyung Park</span></div><div><span>Yonsei University</span></div><p style="font-size:10pt;font-family:sans-serif;padding:0 0 0 10pt"><span>-----Original Message-----</span><br><b>From:</b> "sally issa"<sally.issa1@outlook.com> <br><b>To:</b> "users@lists.quantum-espresso.org"<users@lists.quantum-espresso.org>; <br><b>Cc:</b> <br><b>Sent:</b> 2025-02-22 (토) 01:25:45 (GMT+09:00)<br><b>Subject:</b> [QE-users] QE for HgTe with Spin-Orbit Coupling<br><br></p>
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Dear all,</div>
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I am currently working on an optimization for the <code>ecutwfc</code> parameter in Quantum Espresso for HgTe, including spin-orbit coupling. However, I suspect there might be an error in my input file.</div>
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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!</div>
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Thank you in advance for your time and assistance.</div>
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Best regards,</div>
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Sally</div>
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FYI:</div>
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PP:</div>
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Hg 200.59 Hg.rel-pz-dn-kjpaw_psl.0.2.2.UPF<br>
Te 127.60 Te.rel-pz-dn-kjpaw_psl.0.2.2.UPF</div>
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------</div>
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for ECUT in 30 40 50 60 70; do<br>
ECUTRHO=$((8 * ECUT))</div>
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here my input :>>>></div>
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&CONTROL</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
calculation = 'vc-relax'</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
prefix = 'HgTe'</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
pseudo_dir = "$PSEUDO_DIR"</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
outdir = "$OUT_DIR"</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
nstep = 100 ! Limit relaxation steps</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
verbosity = 'high'</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
tprnfor = .true.</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
tstress = .true.</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
etot_conv_thr = 1.0d-6</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
forc_conv_thr = 1.0d-3</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
/</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
&SYSTEM</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ibrav = 2</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
celldm(1) = 12.22 !bohr (Experimental lattice constant for HgTe = 6.46 Å)</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
nat = 2</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ntyp = 2</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ecutwfc = $ECUT</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ecutrho = $ECUTRHO</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
lspinorb = .true. ! Include spin-orbit interactions</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
noncolin = .true. ! Non-collinear magnetism for SOC</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
/</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
&ELECTRONS</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
electron_maxstep = 500</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
conv_thr = 1.0d-9</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
mixing_beta = 0.7</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
diagonalization = 'david' ! cg: Conjugate Gradient method for better SCF stability</div>
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/</div>
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&IONS</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ion_dynamics = 'bfgs'</div>
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/</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
&CELL</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
cell_dynamics = 'bfgs'</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
cell_dofree = 'all'</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
/</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
$ATOMIC_SPECIES</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
$ATOMIC_POSITIONS</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
K_POINTS automatic</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
6 6 6 0 0 0</div>
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