<br>Dear Pierre, <div><br></div><div>Thank you so much for the quick and informative response. I wasn't aware of SPGR and I have just checked this part:</div><div><br></div><div>*******************************************************************************<br> ***                    GEOMETRY OPTIMIZATION COMPLETED                      ***<br> *******************************************************************************<br><br>                    Reevaluating energy at the minimum<br><br> CELL| Volume [angstrom^3]:                                           334.770217<br> CELL| Vector a [angstrom]:       5.195     0.000     0.000   |a| =     5.195065<br> CELL| Vector b [angstrom]:       0.000    12.501     0.000   |b| =    12.501264<br> CELL| Vector c [angstrom]:      -1.885     0.000     5.155   |c| =     5.488409<br> CELL| Angle (b,c), alpha [degree]:                                    90.000000<br> CELL| Angle (a,c), beta  [degree]:                                   110.083320<br> CELL| Angle (a,b), gamma [degree]:                                    90.000000<br> CELL| Requested initial symmetry:                                    MONOCLINIC<br> CELL| Numerically orthorhombic:                                              NO<br></div><div><br></div><div>*****************************************************************************************************</div><div>Thanks for your suggestion but I don't look for phonons but the Mid-IR vibrations.</div><div><br></div><div>Kindest regards,</div><div>Mozhdeh</div><div><br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>
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