<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; border-collapse: collapse; "><div>Hi, </div><div>I think it would be helpful and appreciated to keep scf with tetrahedron method, at least to make accurate SCF calculations. </div>
<div><br></div><div>It would also be fine if the program just don't calculate the forces when the tetrahedron methos is chosen, and give a warning for the beginners "forces are not variational. Use other smearing method"</div>
<div> </div><blockquote class="gmail_quote" style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex; ">
according to changelog-4.2, the tetrahedron method was forbidden to be used for scf at *2010-03-25.*<br>What is the reason?<br></blockquote><br>>forces are not variational, i.e. are not the derivative of the energy.<br>
>This shouldn't be a big problem if you do not calculate forces, though.</span><br clear="all"><br><div><br></div><div>Best regards<br>-- <br><div><br></div>
<div><br></div>Eduardo Menendez<br>Departamento de Fisica<br>Facultad de Ciencias<br>Universidad de Chile<br>Phone: (56)(2)9787439<br>URL: <a href="http://fisica.ciencias.uchile.cl/~emenendez" target="_blank">http://fisica.ciencias.uchile.cl/~emenendez</a>
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<div>They did it!</div><br>
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