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<div class="moz-cite-prefix">Hi Siebe,<br>
</div>
<blockquote type="cite"
cite="mid:AM0PR09MB325006CD414CD997F168250D9B9A0@AM0PR09MB3250.eurprd09.prod.outlook.com">
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As far as I could infer from the guide alone, that seems to be
true. However, I don't understand from the documentation how the
A tag is then used if the CELL_PARAMETERS section is provided.
From the examples I have tried out, the A tag seems to be simply
incompatible with CELL_PARAMETERS as the error persists.</div>
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<p>you should use "alat" units with the CELL_PARAMETERS card, then,
<br>
</p>
<p><br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1133">https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1133</a><br>
</p>
<p><br>
</p>
<p>&SYSTEM</p>
<p><br>
</p>
<p> A = 5.0</p>
<p><br>
</p>
<p>/</p>
<p><br>
</p>
<p>CELL_PARAMETERS alat <br>
</p>
<p>1.0 0.0 0.0</p>
<p>0.0 1.0 0.0</p>
<p>0.0 0.0 1.0</p>
<p><br>
</p>
<p>would correspond to a box with an side length of 5 \AA , changing
A in this case results in cells of different dimensions (btw, alat
stands of "a lattice parameter") <br>
</p>
<p><br>
</p>
<p>Hope this help in any way,</p>
<p><br>
</p>
<p>Best Regards,</p>
<p><br>
</p>
<p>Matic<br>
</p>
<pre class="moz-signature" cols="72">--
Matic Poberznik
J. Stefan Institute, Jamova 39, Ljubljana, Slovenia</pre>
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