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<font face="Times New Roman">Hi,<br>
Thanks for the suggestion, but it does not help me. I'm not
concerned only with molecules, but with oxide layer compounds and
surfaces as well; and for these the standard Grimme's parameters
are not adequate (see J Phys Chem C <u><span style="font-size:
11pt; font-family: "Times New Roman";" lang="EN-US">114</span></u><span
style="font-size: 11pt; font-family: "Times New
Roman";" lang="EN-US"> (2010)</span><span style="font-size:
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<![endif]--><span style="font-size: 11pt; font-family: "Times New
Roman"; color: black;" lang="EN-GB"><font face="Times New
Roman">22718). For this I should like to try hse06 and vdW-DF
together, but it's not clear if Q-E allows it.<br>
<br>
José-Carlos</font><br>
</span><br>
El 15/02/2011 6:06, Giuseppe Mattioli escribió:
<blockquote
cite="mid:201102150606.12911.giuseppe.mattioli@mlib.ism.cnr.it"
type="cite">
<pre wrap="">I would only add a perhaps useless suggestion.
If you are dealing with molecules and your main interest is in using the HSE06
functional, then try to use the london=.true. keyword. The semiempirical
london correction behaves well with molecules and could fit to your system.
HTH
Giuseppe
On Saturday 12 February 2011 13:46:26 CONESA CEGARRA, JOSE CARLOS wrote:
</pre>
<blockquote type="cite">
<pre wrap="">hi,
I am doing some tests with the cvs version of Q-E. I wonder, could one
combine the HSE06 functional (that refers only to exchange) with the vdw-DF
correlation? I tried a line such as input_dft='nox+pw+hse+vdw'
but got a message of incompatibility of functionals.
Also, some question to the developers:
a) is there work for allowing soon the use of hybrid functionals with USPP
or PAW potentials?
b) will the vdW-DF2 functional be available (with both ions and cell
relaxation, if possible) in the 4.3 version?
All the best,
</pre>
</blockquote>
<pre wrap="">
</pre>
</blockquote>
<br>
<pre class="moz-signature" cols="72">--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. +34-915854766</pre>
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