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Dear David,
<div>more interestingly, already the scf calculation crashes if the flag</div>
<div>verbosity='high' </div>
<div>is set, to print (among other stuff) the symmetry information.</div>
<div><br>
</div>
<div>Is there a specific reason for which your v1 cell vector has one more significant digit (5.427632) w.r.t. v2 and v3?</div>
<div>In your specific case, setting v1_x to 5.42763 should solve the problem.</div>
<div><br>
</div>
<div>But I agree that probably it is worth trying to go into the code to try to avoid the occurrence of such kind of errors.</div>
<div><br>
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<div>Best,</div>
<div>Giovanni</div>
<div><br>
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<div>On 16 Jan 2013, at 12:10 AM, David Strubbe wrote:</div>
<br class="Apple-interchange-newline">
<blockquote type="cite">
<div>Dear QE developers,</div>
<div><br>
</div>
<div>I have encountered an internal error regarding symmetry with QE 5.0.2, for a calculation with 8 atoms of Si. The scf calculation with pw.x runs fine, but then ph.x crashes immediately with the following message. This happened in serial and parallel with
ifort, as well as in serial with gfortran. Input files <a href="http://scf.in/">
scf.in</a> and <a href="http://ph.in/">ph.in</a> are below also. I tried with the patch to 5.0.3 emailed out by Dr. Gianozzi a few weeks, and got the same error.</div>
<div><br>
</div>
<div>David Strubbe</div>
<div>MIT</div>
<div><br>
</div>
<div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine divide_class (1):</div>
<div> Wrong classes for C_3v</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
</div>
<div><br>
</div>
<div>$ cat <a href="http://scf.in/">scf.in</a></div>
<div>&control</div>
<div> prefix = 'silicon'</div>
<div> calculation = 'scf'</div>
<div> restart_mode = 'from_scratch'</div>
<div> pseudo_dir = '/home/dstrubbe/raman_Si/pseudo'</div>
<div>/</div>
<div>&system</div>
<div> ibrav = 0</div>
<div> celldm(1) = 1.88972613</div>
<div> nat = 8</div>
<div> ntyp = 1</div>
<div> nbnd = 32</div>
<div> ecutwfc = 50.0</div>
<div>/</div>
<div>&electrons</div>
<div>/</div>
<div>CELL_PARAMETERS</div>
<div>5.427632 0.0 0.0</div>
<div>0.0 5.42763 0.0</div>
<div>0.0 0.0 5.42763</div>
<div>ATOMIC_SPECIES</div>
<div> Si 28.086 Si.UPF</div>
<div>ATOMIC_POSITIONS angstrom</div>
<div>Si 0.542763 0.542763 0.542763</div>
<div>Si 3.256579 3.256579 0.542763</div>
<div>Si 0.542763 3.256579 3.256579</div>
<div>Si 3.256579 0.542763 3.256579</div>
<div>Si 1.899671 1.899671 1.899671</div>
<div>Si 4.613487 4.613487 1.899671</div>
<div>Si 1.899671 4.613487 4.613487</div>
<div>Si 4.613487 1.899671 4.613487</div>
<div>K_POINTS automatic</div>
<div>1 1 1 0 0 0</div>
<div><br>
</div>
<div>$ cat <a href="http://ph.in/">ph.in</a></div>
<div>phonons of Si at Gamma</div>
<div> &inputph</div>
<div> tr2_ph=1.0d-12,</div>
<div> prefix='silicon',</div>
<div> epsil=.true.,</div>
<div> trans=.true.,</div>
<div> amass(1)=28.0855,</div>
<div> /</div>
<div>0.0 0.0 0.0</div>
<div><br>
</div>
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