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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=$((8 * ECUT))</div>
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here my input :>>>></div>
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&CONTROL</div>
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calculation = 'vc-relax'</div>
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prefix = 'HgTe'</div>
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pseudo_dir = "$PSEUDO_DIR"</div>
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outdir = "$OUT_DIR"</div>
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nstep = 100 ! Limit relaxation steps</div>
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verbosity = 'high'</div>
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tprnfor = .true.</div>
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tstress = .true.</div>
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etot_conv_thr = 1.0d-6</div>
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forc_conv_thr = 1.0d-3</div>
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/</div>
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&SYSTEM</div>
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ibrav = 2</div>
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celldm(1) = 12.22 !bohr (Experimental lattice constant for HgTe = 6.46 Å)</div>
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nat = 2</div>
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ntyp = 2</div>
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ecutwfc = $ECUT</div>
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ecutrho = $ECUTRHO</div>
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lspinorb = .true. ! Include spin-orbit interactions</div>
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noncolin = .true. ! Non-collinear magnetism for SOC</div>
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/</div>
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&ELECTRONS</div>
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electron_maxstep = 500</div>
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conv_thr = 1.0d-9</div>
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mixing_beta = 0.7</div>
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diagonalization = 'david' ! cg: Conjugate Gradient method for better SCF stability</div>
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/</div>
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&IONS</div>
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ion_dynamics = 'bfgs'</div>
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/</div>
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&CELL</div>
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cell_dynamics = 'bfgs'</div>
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cell_dofree = 'all'</div>
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/</div>
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$ATOMIC_SPECIES</div>
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$ATOMIC_POSITIONS</div>
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K_POINTS automatic</div>
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6 6 6 0 0 0</div>
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