Dear Davide,<br><br>If I change celldim(1)=1.8897261 (in Bohr radius unit), this means that the crystal lattice vectors are in Bohr too (same unit as alat).<br><pre><font size="4">Crystal lattice vectors:<br> v1(1) v1(2) v1(3) ... 1st lattice vector<br>
v2(1) v2(2) v2(3) ... 2nd lattice vector<br> v3(1) v3(2) v3(3) ... 3rd lattice vector<br><br>In alat units if celldm(1) was specified or in a.u. otherwise.</font><br></pre>Am I right? If yes then I need to change the following to Bohr units :<br>
<br>
CELL_PARAMETERS<br>8.51980 0.00000 0.00000<br>0.00000 7.37600 0.00000<br>0.00000 0.00000 22.6120<br><br>Thanks!<br><br><div class="gmail_quote">On Wed, Dec 16, 2009 at 2:51 PM, Davide Ceresoli <span dir="ltr"><<a href="mailto:ceresoli@mit.edu">ceresoli@mit.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div class="im">Davide Ceresoli wrote:<br>
> (1.8897261 = 1/0.052917721).<br>
</div>I meant: (1.8897261 = 1/0.52917721).<br>
<div><div></div><div class="h5"><br>
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