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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted2">
<span class="x_elementToProof"><span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255)" class="ContentPasted0">Dear all,</span></span>
<div class="x_elementToProof"><span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255)"><br class="ContentPasted0">
</span></div>
<div class="x_elementToProof elementToProof"><span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255)" class="ContentPasted0">I have performed some calculations on a structure, the spacegroup (SG)
of which is 62 (Pnma).</span></div>
<div class="x_elementToProof elementToProof"><span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255)" class="ContentPasted0"><br>
</span></div>
<div class="x_elementToProof"><span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255)" class="ContentPasted0"><br>
</span></div>
<div class="x_elementToProof elementToProof"><span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255)" class="ContentPasted0">This spacegroup is also found by QE (confirmed using the verbosity ='high'
flag in an scf run and running a thermo_pw.x to determine the SG and the special points in the reciprocal Brillouin zone).<br class="ContentPasted0">
</span></div>
<div class="x_elementToProof elementToProof"><span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255)" class="ContentPasted0"><br>
</span></div>
<div class="x_elementToProof elementToProof"><span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255)" class="ContentPasted0">When I did a phonon calculation, some modes did not have the correct
symmetry:</span></div>
<div class="x_elementToProof"><span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255)"><br class="ContentPasted0">
</span></div>
<div class="x_elementToProof elementToProof"><span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255)" class="ContentPasted0 ContentPasted1">For the SG 62, I expect 10Ag + 5B1g + 10B2g +<b> 5B3g</b>
+ 5Au + 10B1u + 5B2u +<b>10B3u.</b> <br class="ContentPasted0">
</span></div>
<div class="x_elementToProof elementToProof"><span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255)" class="ContentPasted0">However, what i got was:</span> 10Ag + 5B1g + 10B2g +
<b>10B3g </b>+ 5Au + 10B1u + 5B2u +<b>5B3u</b>. <br>
</div>
<div class="x_elementToProof elementToProof"><br>
</div>
<div class="x_elementToProof elementToProof"><span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255)" class="ContentPasted0">which, if I am not mistaken, is a characteristic of the space group
53 (Pmna)</span></div>
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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
<br>
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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
Could this be due to the way the spacegroup 62 was set in Quantum espresso?</div>
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<br>
<div class="x_elementToProof elementToProof"><span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255)">Any help would be appreciated</span></div>
<div class="x_elementToProof elementToProof"><span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255)"><br class="ContentPasted0">
</span></div>
<div class="x_elementToProof"><span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255)" class="ContentPasted0">Regards</span></div>
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</span></div>
<div class="x_elementToProof"><span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255)" class="ContentPasted0">Elio M</span></div>
<div class="x_elementToProof"><span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255)" class="ContentPasted0">Federal University of Rondonia</span></div>
<div class="x_elementToProof"><span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255)" class="ContentPasted0">Porto Velho</span></div>
<span class="x_elementToProof"><span style="font-family:Calibri,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255)" class="ContentPasted0">Brazil</span></span><br>
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