Hi,<br>     If I am not mistaken, every coordinate should be in celldm(1) units. celldm(1) should be in bohr, so, if you have a coordinate X in Ang you should write X_bohr/celldm(1) (where X_bohr is X converted to bohr).<br>
<br>Hope it helps!<br>Bye!<br>Gisela.<br><br><div class="gmail_quote">On Thu, Oct 25, 2012 at 4:09 PM, Bodiford, Nelli K <span dir="ltr"><<a href="mailto:nelli.bodiford@mavs.uta.edu" target="_blank">nelli.bodiford@mavs.uta.edu</a>></span> wrote:<br>
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Celldm should be in Bohr, that's what I have been using and it works. Hope it helps!
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<div>On Oct 25, 2012, at 1:54 PM, David Furman wrote:</div>
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Dear Espresso fans,<u></u><u></u></div>
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<u></u> <u></u></div>
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I would like to make a series of calculations in different lattice parameter values.<u></u><u></u></div>
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If I understand correctly, the atomic positions should be in units of the lattice parameter "a" (default) in order for them to stay the same for every lattice parameter.<u></u><u></u></div>
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<u></u><u></u></div>
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So, I assume each Cartesian coordinate in Ang should be a fraction of lattice parameter: X/a<u></u><u></u></div>
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But, does the lattice parameter should be in bohr (like in celldm(1)) or in Ang as well ?<u></u><u></u></div>
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<u></u> <u></u></div>
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Thank you<u></u><u></u></div>
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<b><span style="font-family:Candara,sans-serif;color:rgb(0,176,240)"><u></u> <u></u></span></b></div>
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<b><span style="font-family:Candara,sans-serif;color:rgb(0,176,240)"><u></u> <u></u></span></b></div>
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