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<p>Hello Leon <br>
</p>
<p>is not very difficult, just a bit of work :-) <br>
</p>
<p>1. first I would conserve the chirality of the axes, so don't
just switch the first and the third columns but cycle all the 3 of
them <br>
</p>
<p> 1 --> 3, 3 --> 2, 2
--> 1</p>
<p>2. replace the second row of cell-parameter with (0.00000,
modulus_second_row, 0.000000) and third with (0.000000, cos
(a2-a3) * modulus_third_row, sin(a2-a3)*modulus_third_row )<br>
</p>
<p> cos(a2-a3) is the cosine between the second and third rows of
CELL_PARAMETERS <br>
</p>
<p>3. run pw.x with this input, just until it prints the cartesian
coordinates in the output ( its few seconds ), copy those
coordinates and put them in your input, taking care to replace
also crystal with alat</p>
<p>4. replace the third row of cell parameters with (0.0000,
0.0000, 9.00000) and you should have done. Better check though <br>
</p>
<p>hope this solves your problem</p>
<p>Pietro<br>
</p>
<div class="moz-cite-prefix">On 02/12/22 15:59, Léon Luntadila
Lufungula wrote:<br>
</div>
<blockquote type="cite" cite="mid:AS8PR07MB9160E807788E87237D51FCB9AD179@AS8PR07MB9160.eurprd07.prod.outlook.com">
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<p class="MsoNormal"><span lang="EN-US">Hi Pietro,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Thank you for the quick
answer! As I understood it I switched the 1<sup>st</sup> and
3<sup>rd</sup> column of the CELL_PARAMETERS array so that
the surface is in the XY plane and not the ZY plane and now
the code does not give the “</span>Error in routine
vloc_of_g (1):<span lang="EN-US">” error, however, the “2D
CODE WILL NOT WORK, 2D MATERIAL NOT IN X-Y PLANE!!” error
remains… I guess this might indeed be due to the
non-orthogonal cell, but I was wondering if it is possible
to adjust the cell in any way so that it is orthogonal
without fundamentally changing the system properties? This
might be a very stupid question but I’m still a little bit
new in doing calculations on solid state systems, so I don’t
know what is and what isn’t possible in such a case. My
instinct says it might not be physically possible to create
an orthogonal cell which maintains the symmetry of the
surface, but if it could be possible this would be very
useful for me as I also have had other problems which would
have been resolved if my cell was orthogonal…<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Kind regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Léon Luntadila Lufungula<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">PhD student<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">University of Antwerp<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<br>
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