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Dear users,</div>
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I'm trying to compute the elastic properties of NiO using Quantum ESPRESSO with the
<code>thermo_pw</code> executable. Since NiO is antiferromagnetic, I constructed the input as follows:</div>
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......<br>
&SYSTEM</div>
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ecutwfc =</div>
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ecutrho =</div>
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ibrav = 2</div>
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A = 8.34</div>
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nat = 16</div>
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nspin = 2</div>
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ntyp = 3</div>
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occupations = 'smearing'</div>
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smearing = 'mv'</div>
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degauss = 0.001</div>
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starting_magnetization(1) = 0.5</div>
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starting_magnetization(2) = -0.5</div>
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/</div>
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.....</div>
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However, in the <code>'scf.out'</code> file, I encountered the following error:</div>
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Reading input from _temporary_1</div>
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Info: using nr1, nr2, nr3 values from input</div>
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C_3v (3m) is incompatible with the face centered cubic Bravais lattice</div>
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It is compatible with the</div>
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hexagonal Bravais lattice; ibrav= 4</div>
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trigonal Bravais lattice; ibrav= 5</div>
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trigonal Bravais lattice; ibrav= -5</div>
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You might want to change the Bravais lattice or to</div>
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understand why the symmetries are wrong before continuing</div>
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The point group or the Laue class are not used to reduce the number of</div>
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computed tensor components</div>
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Could someone help me resolve this issue?</div>
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Salma NAIMI</div>
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Mohammad V University - Rabat, Morocco</div>
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