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I did several simulation using both input_dft='dft+d2' and
input_dft='dft+ts', but of course separately.<br>
<br>
I misunderstood the use of vdW semiempirical correction. I am
self-taught.<br>
<br>
Sorry<br>
<br>
Thank you very much Paolo<br>
<br>
always patient with me !! :)<br>
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<div class="moz-cite-prefix">Il 08/07/2015 17:24, Paolo Giannozzi ha
scritto:<br>
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cite="mid:CAPMgbCtSLaie6KpGQGtZbGCJzK1eVrTwDGZDConKVgv-ZOxQSg@mail.gmail.com"
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<div class="gmail_quote">On Wed, Jul 8, 2015 at 6:02 PM,
Francesco Pelizza <span dir="ltr"><<a
moz-do-not-send="true"
href="mailto:francesco.pelizza@strath.ac.uk"
target="_blank">francesco.pelizza@strath.ac.uk</a>></span>
wrote:<br>
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I am wondering if when you want to use the
input_dft='dft+d2' input_dft='dft+ts'<br>
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<div>did you really wrote in input " input_dft='dft+d2' "
or 'dft+ts'? then<br>
1) you shouldn't: input_dft should be used only to set van
der Waals non-local functionals; all other cases
(semiempirical van der Waals corrections) are sety using
variable "vdw_corr".<br>
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<div>2) you shouldn't use an old version of the code (newer
ones check for nonexistent DFT)<br>
<br>
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<div>Paolo<br>
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-- <br>
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<div dir="ltr"><span><span><font color="#888888">Paolo
Giannozzi, Dept.
Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine,
Italy<br>
Phone <a moz-do-not-send="true"
href="tel:%2B39-0432-558216"
value="+390432558216" target="_blank">+39-0432-558216</a>,
fax <a moz-do-not-send="true"
href="tel:%2B39-0432-558222"
value="+390432558222" target="_blank">+39-0432-558222</a></font></span></span></div>
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