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Dear QE community<br>
<br>
I have a question related to vc-relax and the option cell_dofree.<br>
I want to relax a 2D metal-organic framework (MOF) with hexagonal lattice (ibrav=4)<br>
Could you please explain what is the difference between cell-dofree=xy and cell_dofree=2Dxy?<br>
<br>
I have noticed that when using cell_dofree=2Dxy the final CELL_PARAMETER is no longer perfectly hexagonal (see below). Should I use cell_dofree=xy instead and why?<br>
<br>
final:<br>
CELL_PARAMETERS (alat= 25.44640422)<br>
0.990921488 -0.000187347 0.000000000<br>
-0.495622997 0.858299558 0.000000000<br>
0.000000000 0.000000000 0.742630080<br>
<br>
Thanks in advance<br>
<br>
Cyrille<br>
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<div style="font-family:Tahoma; font-size:13px"><b>Cyrille Barreteau</b><br>
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<div style="font-family:Tahoma; font-size:13px"><font size="2"><font face="Times New Roman">CEA Saclay<span style="background-color:white"></span></font><font face="Times New Roman">,
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">IRAMIS,</font> SPEC</font></font><font face="Times New Roman"><font face="Times New Roman"><span style="background-color:white"> Bat. 771<br>
</span></font>91191 Gif sur Yvette Cedex<span style="background-color:white"></span>, FRANCE
</font><br>
<font face="Times New Roman"><font face="Times New Roman">~~~~~~~~~~~~~~~~~~~~~~~~~~~~</font><br>
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33 1 69 08 38 56 /</font></font></font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33
6 47 53 66 52 (mobile) </font></font></font> </font></font></font><br>
<font face="Times New Roman">email: cyrille.barreteau@cea.fr </font><font face="Times New Roman"><br>
Web: <a href="http://iramis.cea.fr/Pisp/cyrille.barreteau/" tabindex="0">http://iramis.cea.fr/Pisp/cyrille.barreteau/</a></font><font size="2"><br>
</font><font size="2">========================</font></div>
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