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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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