Hi Laurence,<br><br>Is there any explanation or reference as to why they are OK? The Bloch paper suggests that they won't be.<br><br>Cheers,<br>David.<br><br><div class="gmail_quote">2011/7/28 Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>></span><br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><p>The forces are fine.</p><div><div></div><div class="h5">
<div class="gmail_quote">On Jul 28, 2011 4:55 AM, "David Tompsett" <<a href="mailto:dat36@cam.ac.uk" target="_blank">dat36@cam.ac.uk</a>> wrote:<br type="attribution">> Dear All,<br>> <br>> I have a question about the forces obtained when using TETRA in metallic<br>
> systems. I read in the 1994 Blochl paper that the Blochl Tetra method is not<br>> variational with respect to partial occupancies. Does this mean that the<br>> total energy from Tetra is not smoothly variational wrt. to partial<br>
> occupancies?<br>> <br>> Therefore, can I trust the calculated forces in a metallic system?<br>> <br>> Can I use the total energy from Tetra for metals reliably?<br>> <br>> Many thanks for any help,<br>
> David Tompsett.<br></div>
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