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<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div style="margin:0;">Dear QE users,</div><div style="margin:0;"><br></div><div style="margin:0;">Thank you for your help. </div><div style="margin:0;">I built a monolayer CrI3 structure. However, in the scf calculation, it only find 2 symmetry operation. For monolayer CrI3, it should belong to D3d point group and have 12 symmetry operactions.</div><div style="margin:0;"><br></div><div style="margin:0;">Here I attached my input file. Please help me check. Thank you very much for your help.</div><div style="margin:0;"><br></div><div style="margin:0;"><div style="margin:0;">&control</div><div style="margin:0;"> calculation = 'vc-relax'</div><div style="margin:0;"> verbosity = 'high'</div><div style="margin:0;"> restart_mode = 'from_scratch'</div><div style="margin:0;"> nstep = 200 </div><div style="margin:0;"> tstress = .true.</div><div style="margin:0;"> tprnfor = .true.</div><div style="margin:0;"> etot_conv_thr = 1.0E-6</div><div style="margin:0;"> forc_conv_thr = 1.0D-5</div><div style="margin:0;"> pseudo_dir = '../pp'</div><div style="margin:0;"> outdir = './tmp/'</div><div style="margin:0;"> prefix = 'cri3' </div><div style="margin:0;">/</div><div style="margin:0;">&system</div><div style="margin:0;"> ibrav = 4 </div><div style="margin:0;"> nat = 8 </div><div style="margin:0;"> ntyp = 2</div><div style="margin:0;"><span style="white-space:pre"> </span> a = 7.0075147400</div><div style="margin:0;"> c = 21.3942330000</div><div style="margin:0;"> nbnd = 80 </div><div style="margin:0;"> ecutwfc = 180</div><div style="margin:0;">/</div><div style="margin:0;">&electrons</div><div style="margin:0;"> conv_thr = 1.0d-8</div><div style="margin:0;"> mixing_beta = 0.10 </div><div style="margin:0;">/</div><div style="margin:0;">&ions</div><div style="margin:0;"> ion_dynamics = 'bfgs'</div><div style="margin:0;">/</div><div style="margin:0;">&cell</div><div style="margin:0;"> cell_dynamics = 'bfgs'</div><div style="margin:0;"> press_conv_thr = 0.01</div><div style="margin:0;">/</div><div style="margin:0;">ATOMIC_SPECIES</div><div style="margin:0;">Cr 51.996 Cr.pz-spn-rrkjus_psl.1.0.0.UPF</div><div style="margin:0;">I 126.9045 I.pz-n-rrkjus_psl.0.2.UPF</div><div style="margin:0;">ATOMIC_POSITIONS {crystal}</div><div style="margin:0;">Cr 0.0000000000 1.0000000000 0.5000000000 </div><div style="margin:0;">Cr 0.3329150000 0.6670850000 0.5000000000 </div><div style="margin:0;">I 0.3075660000 0.9749650000 0.4266410000 </div><div style="margin:0;">I 0.0250350000 0.6924340000 0.5733590000 </div><div style="margin:0;">I 0.6663520000 0.6927290000 0.4267060000 </div><div style="margin:0;">I 0.3072710000 0.3336480000 0.5732940000 </div><div style="margin:0;">I 0.6662030000 0.9747290000 0.5735640000 </div><div style="margin:0;">I 0.0252710000 0.3337970000 0.4264360000 </div><div style="margin:0;">K_POINTS {automatic}</div><div style="margin:0;">8 8 1 0 0 0</div><div><br></div></div><div style="margin:0;"><br></div><div style="margin:0;">Wang</div><div style="margin:0;">Department of Physics</div><div style="margin:0;">Tohoku University</div></div><br><br><span title="neteasefooter"><p> </p></span></div><br><br><span title="neteasefooter"><p> </p></span>
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