Dear Michael,<br><br>I also use JuNoLo code. Yes, It can not perform optimized geometry calculations. So I wonder to try QE CVS. Thanks everyone. I wait for the exmaples of vdW-DF eagerly.<br><br>Best Regards, <br>Vei<br>
<br><br><div class="gmail_quote">On 13 January 2011 23:14, Michael Sullivan <span dir="ltr"><<a href="mailto:Michael@ihpc.a-star.edu.sg">Michael@ihpc.a-star.edu.sg</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
Dear all,<br>
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It's in the CVS thanks especially to Stefano de Gironcoli and Timo Thonhauser. From what I've gathered, you're suppose to use RPBE pseudopotentials and override the functional using this: input_dft='vdw-df' in &SYSTEM. You'll also need a generate a vdw-df kernel using generate_vdW_kernel_table.x which is found in $espresso/PW<br>
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It seems to work ok for me in my optimizations, which JuNoLo can't do but I still haven't had a chance to do all the testing to ensure I don't have any problems.<br>
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It seems they're using the method of Soler so you should probably have a look at their paper as well.<br>
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