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Thank you all for the invaluable help.<br>
<br>
I would implement what has been shared and repost should I need
further help. <br>
<br>
Thank you.<br>
<br>
Kind Regards,<br>
Elliot<br>
<br>
<br>
<div class="moz-cite-prefix">On 05/03/2016 09:24 AM, Marzari Nicola
wrote:<br>
</div>
<blockquote cite="mid:20CC9E8F-7F38-434D-BAAC-A1812C8CAD54@epfl.ch"
type="cite">
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<div class="">. Can anyone enlighten me on the status of vdw
functionals for spin polarised calculations?</div>
<div class=""><br class="">
</div>
</div>
</blockquote>
<div><br>
</div>
<div><br>
</div>
<div>This prl <a moz-do-not-send="true"
href="http://arxiv.org/abs/1509.03759">http://arxiv.org/abs/1509.03759</a>
- nicola</div>
<div><br>
</div>
<br>
<blockquote type="cite">
<div>
<div class="">Cheers,<br class="">
<div class="">
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class="">
<div class="">————————————————————————</div>
<div class="">Martin P. Andersson</div>
<div class="">Associate Professor</div>
<div class="">Nano-Science Center,
Department of Chemistry</div>
<div class="">University of Copenhagen,
Denmark</div>
<div class=""><br class="">
</div>
<div class="">Tel: +45 3532 0280</div>
<div class="">Mobile: +46 733 893091</div>
<div class="">E-mail: <a
moz-do-not-send="true"
href="mailto:ma@nano.ku.dk" class=""><a class="moz-txt-link-abbreviated" href="mailto:ma@nano.ku.dk">ma@nano.ku.dk</a></a></div>
<div class="">————————————————————————</div>
</div>
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<br class="">
<div>
<blockquote type="cite" class="">
<div class="">On 03 May 2016, at 10:26, Giuseppe
Mattioli <<a moz-do-not-send="true"
href="mailto:giuseppe.mattioli@ism.cnr.it" class="">giuseppe.mattioli@ism.cnr.it</a>>
wrote:</div>
<br class="Apple-interchange-newline">
<div class=""><br style="font-family: Helvetica;
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normal; font-weight: normal; letter-spacing: normal;
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0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
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class="">Dear Elliot</span><br style="font-family:
Helvetica; font-size: 12px; font-style: normal;
font-variant: normal; font-weight: normal;
letter-spacing: normal; orphans: auto; text-align:
start; text-indent: 0px; text-transform: none;
white-space: normal; widows: auto; word-spacing:
0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
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class="">I do not know if I understand well your
questions, but I try to answer:</span><br
style="font-family: Helvetica; font-size: 12px;
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<br style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px;" class="">
<blockquote type="cite" style="font-family: Helvetica;
font-size: 12px; font-style: normal; font-variant:
normal; font-weight: normal; letter-spacing: normal;
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text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px;" class="">
Could someone please assist me as to how to account
for London<br class="">
dispersion forces with QE or essentially how to do a
DFT-D2 calculation<br class="">
with the the aim of accounting for the energy
contribution of dispersion<br class="">
forces.<br class="">
</blockquote>
<br style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
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auto; word-spacing: 0px; -webkit-text-stroke-width:
0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px; float: none; display: inline !important;"
class="">Use vdw_corr='grimme-d2'</span><br
style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px; float: none; display: inline !important;"
class="">You will find in the output the dispersion
force contribution to the total energy:</span><br
style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px;" class="">
<br style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px; float: none; display: inline !important;"
class="">! total energy =
-2369.89004091 Ry</span><br style="font-family:
Helvetica; font-size: 12px; font-style: normal;
font-variant: normal; font-weight: normal;
letter-spacing: normal; orphans: auto; text-align:
start; text-indent: 0px; text-transform: none;
white-space: normal; widows: auto; word-spacing:
0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px; float: none; display: inline !important;"
class=""> Harris-Foulkes estimate =
-2369.89004090 Ry</span><br style="font-family:
Helvetica; font-size: 12px; font-style: normal;
font-variant: normal; font-weight: normal;
letter-spacing: normal; orphans: auto; text-align:
start; text-indent: 0px; text-transform: none;
white-space: normal; widows: auto; word-spacing:
0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px; float: none; display: inline !important;"
class=""> estimated scf accuracy <
0.00000001 Ry</span><br style="font-family:
Helvetica; font-size: 12px; font-style: normal;
font-variant: normal; font-weight: normal;
letter-spacing: normal; orphans: auto; text-align:
start; text-indent: 0px; text-transform: none;
white-space: normal; widows: auto; word-spacing:
0px; -webkit-text-stroke-width: 0px;" class="">
<br style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px; float: none; display: inline !important;"
class=""> The total energy is the sum of the
following terms:</span><br style="font-family:
Helvetica; font-size: 12px; font-style: normal;
font-variant: normal; font-weight: normal;
letter-spacing: normal; orphans: auto; text-align:
start; text-indent: 0px; text-transform: none;
white-space: normal; widows: auto; word-spacing:
0px; -webkit-text-stroke-width: 0px;" class="">
<br style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px; float: none; display: inline !important;"
class=""> one-electron contribution =
-22567.16723495 Ry</span><br style="font-family:
Helvetica; font-size: 12px; font-style: normal;
font-variant: normal; font-weight: normal;
letter-spacing: normal; orphans: auto; text-align:
start; text-indent: 0px; text-transform: none;
white-space: normal; widows: auto; word-spacing:
0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px; float: none; display: inline !important;"
class=""> hartree contribution =
11423.49753189 Ry</span><br style="font-family:
Helvetica; font-size: 12px; font-style: normal;
font-variant: normal; font-weight: normal;
letter-spacing: normal; orphans: auto; text-align:
start; text-indent: 0px; text-transform: none;
white-space: normal; widows: auto; word-spacing:
0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px; float: none; display: inline !important;"
class=""> xc contribution =
-757.02966668 Ry</span><br style="font-family:
Helvetica; font-size: 12px; font-style: normal;
font-variant: normal; font-weight: normal;
letter-spacing: normal; orphans: auto; text-align:
start; text-indent: 0px; text-transform: none;
white-space: normal; widows: auto; word-spacing:
0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px; float: none; display: inline !important;"
class=""> ewald contribution =
9530.66102736 Ry</span><br style="font-family:
Helvetica; font-size: 12px; font-style: normal;
font-variant: normal; font-weight: normal;
letter-spacing: normal; orphans: auto; text-align:
start; text-indent: 0px; text-transform: none;
white-space: normal; widows: auto; word-spacing:
0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px; float: none; display: inline !important;"
class=""> Dispersion Correction =
-0.98373910 Ry</span><br style="font-family:
Helvetica; font-size: 12px; font-style: normal;
font-variant: normal; font-weight: normal;
letter-spacing: normal; orphans: auto; text-align:
start; text-indent: 0px; text-transform: none;
white-space: normal; widows: auto; word-spacing:
0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px; float: none; display: inline !important;"
class=""> Hubbard energy =
1.13399751 Ry</span><br style="font-family:
Helvetica; font-size: 12px; font-style: normal;
font-variant: normal; font-weight: normal;
letter-spacing: normal; orphans: auto; text-align:
start; text-indent: 0px; text-transform: none;
white-space: normal; widows: auto; word-spacing:
0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px; float: none; display: inline !important;"
class=""> smearing contrib. (-TS) =
-0.00195694 Ry</span><br style="font-family:
Helvetica; font-size: 12px; font-style: normal;
font-variant: normal; font-weight: normal;
letter-spacing: normal; orphans: auto; text-align:
start; text-indent: 0px; text-transform: none;
white-space: normal; widows: auto; word-spacing:
0px; -webkit-text-stroke-width: 0px;" class="">
<br style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px;" class="">
<blockquote type="cite" style="font-family: Helvetica;
font-size: 12px; font-style: normal; font-variant:
normal; font-weight: normal; letter-spacing: normal;
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auto; word-spacing: 0px; -webkit-text-stroke-width:
0px;" class="">
I'm trying to account for the energy contribution
of London dispersion<br class="">
forces on the total energy of a hydrazine-nickel
system.<br class="">
</blockquote>
<br style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px; float: none; display: inline !important;"
class="">Remember that DFT-D2 badly overestimate the
interaction of molecules with metal surfaces, see
Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A<span
class="Apple-converted-space"> </span></span><br
style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px; float: none; display: inline !important;"
class="">consistent and accurate ab initio
parametrization of density functional dispersion
correction (DFT-D) for the 94 elements H-Pu. J.
Chem. Phys. 2010,<span class="Apple-converted-space"> </span></span><br
style="font-family: Helvetica; font-size: 12px;
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0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
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class="">132, 154104. In cases such as N2H2 on Ni I
would rather use vdwdf or vdwdf-c09 (see usage and
related papers in QE documentation).</span><br
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0px;" class="">
<br style="font-family: Helvetica; font-size: 12px;
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orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px;" class="">
<blockquote type="cite" style="font-family: Helvetica;
font-size: 12px; font-style: normal; font-variant:
normal; font-weight: normal; letter-spacing: normal;
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------------------------------<br class="">
&CONTROL<br class="">
tefield = .TRUE.,<br class="">
dipfield = .TRUE.,<br class="">
disk_io = 'low',<br class="">
<br class="">
&SYSTEM<br class="">
edir=3,<br class="">
emaxpos=0.65,<br class="">
eopreg=0.06,<br class="">
eamp=0,<br class="">
------------------------------<br class="">
<br class="">
</blockquote>
<br style="font-family: Helvetica; font-size: 12px;
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auto; word-spacing: 0px; -webkit-text-stroke-width:
0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
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0px; float: none; display: inline !important;"
class="">This is a well tested but old and complex
machine to correct the interaction of a dipole with
its periodic replicas along z. I do not know if it
is<span class="Apple-converted-space"> </span></span><br
style="font-family: Helvetica; font-size: 12px;
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0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px; float: none; display: inline !important;"
class="">possible to estimate its impact on
dispersion forces in a different way than by
using/not using the dipole correction and check the
difference between<span
class="Apple-converted-space"> </span></span><br
style="font-family: Helvetica; font-size: 12px;
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orphans: auto; text-align: start; text-indent: 0px;
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0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
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0px; float: none; display: inline !important;"
class="">the above "Dispersion Correction"
contribution to the total energy. However, I've
satisfactorily used for a system similar to yours
(thiol SAM on Au<span class="Apple-converted-space"> </span></span><br
style="font-family: Helvetica; font-size: 12px;
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orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px; float: none; display: inline !important;"
class="">surface) this new setup (again, read the
documentation and related papers), which decouple in
a simpler way the dipole along z.</span><br
style="font-family: Helvetica; font-size: 12px;
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0px;" class="">
<br style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px; float: none; display: inline !important;"
class="">&system</span><br style="font-family:
Helvetica; font-size: 12px; font-style: normal;
font-variant: normal; font-weight: normal;
letter-spacing: normal; orphans: auto; text-align:
start; text-indent: 0px; text-transform: none;
white-space: normal; widows: auto; word-spacing:
0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
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orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
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0px; float: none; display: inline !important;"
class=""> input_dft='vdw-df-c09'</span><br
style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
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<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
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orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px; float: none; display: inline !important;"
class=""> assume_isolated = 'esm',</span><br
style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px; float: none; display: inline !important;"
class=""> esm_bc='bc1',</span><br
style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px; float: none; display: inline !important;"
class="">/</span><br style="font-family: Helvetica;
font-size: 12px; font-style: normal; font-variant:
normal; font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px;" class="">
<br style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px; float: none; display: inline !important;"
class="">HTH</span><br style="font-family:
Helvetica; font-size: 12px; font-style: normal;
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letter-spacing: normal; orphans: auto; text-align:
start; text-indent: 0px; text-transform: none;
white-space: normal; widows: auto; word-spacing:
0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px; float: none; display: inline !important;"
class="">Giuseppe</span><br style="font-family:
Helvetica; font-size: 12px; font-style: normal;
font-variant: normal; font-weight: normal;
letter-spacing: normal; orphans: auto; text-align:
start; text-indent: 0px; text-transform: none;
white-space: normal; widows: auto; word-spacing:
0px; -webkit-text-stroke-width: 0px;" class="">
<br style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px;" class="">
<br style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px;" class="">
<span style="font-family: Helvetica; font-size: 12px;
font-style: normal; font-variant: normal;
font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px; float: none; display: inline !important;"
class="">On Tuesday, May 03, 2016 12:41:49 AM Elliot
Menkah wrote:</span><br style="font-family:
Helvetica; font-size: 12px; font-style: normal;
font-variant: normal; font-weight: normal;
letter-spacing: normal; orphans: auto; text-align:
start; text-indent: 0px; text-transform: none;
white-space: normal; widows: auto; word-spacing:
0px; -webkit-text-stroke-width: 0px;" class="">
<blockquote type="cite" style="font-family: Helvetica;
font-size: 12px; font-style: normal; font-variant:
normal; font-weight: normal; letter-spacing: normal;
orphans: auto; text-align: start; text-indent: 0px;
text-transform: none; white-space: normal; widows:
auto; word-spacing: 0px; -webkit-text-stroke-width:
0px;" class="">
Hi all,<br class="">
I'm trying to account for the energy contribution
of London dispersion<br class="">
forces on the total energy of a hydrazine-nickel
system.<br class="">
<br class="">
Could someone please assist me as to how to account
for London<br class="">
dispersion forces with QE or essentially how to do a
DFT-D2 calculation<br class="">
with the the aim of accounting for the energy
contribution of dispersion<br class="">
forces.<br class="">
<br class="">
When I correct the net-surface dipole on a system by
using the variables<br class="">
and values below, does it affect the energy from
dispersion forces, if<br class="">
so, how?<br class="">
How does correcting the net-surface dipole relate to
accounting for<br class="">
dispersion forces?<br class="">
<br class="">
------------------------------<br class="">
&CONTROL<br class="">
tefield = .TRUE.,<br class="">
dipfield = .TRUE.,<br class="">
disk_io = 'low',<br class="">
<br class="">
&SYSTEM<br class="">
edir=3,<br class="">
emaxpos=0.65,<br class="">
eopreg=0.06,<br class="">
eamp=0,<br class="">
------------------------------<br class="">
<br class="">
<br class="">
I'm basically trying to account for London
dispersion forces on a<br class="">
hydrazine-nickel system.<br class="">
Any info to help my computation would be gladly
appreciated.<br class="">
Thank you<br class="">
<br class="">
Kind Regards,<br class="">
Elliot<br class="">
</blockquote>
<br style="font-family: Helvetica; font-size: 12px;
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<span style="font-family: Helvetica; font-size: 12px;
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class="">********************************************************</span><br
style="font-family: Helvetica; font-size: 12px;
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<span style="font-family: Helvetica; font-size: 12px;
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class="">- Article premier - Les hommes naissent et
demeurent</span><br style="font-family: Helvetica;
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<span style="font-family: Helvetica; font-size: 12px;
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class="">libres et égaux en droits. Les distinctions
sociales</span><br style="font-family: Helvetica;
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<span style="font-family: Helvetica; font-size: 12px;
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orphans: auto; text-align: start; text-indent: 0px;
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class="">ne peuvent être fondées que sur l'utilité
commune</span><br style="font-family: Helvetica;
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<span style="font-family: Helvetica; font-size: 12px;
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class="">- Article 2 - Le but de toute association
politique</span><br style="font-family: Helvetica;
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<span style="font-family: Helvetica; font-size: 12px;
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class="">est la conservation des droits naturels et<span
class="Apple-converted-space"> </span></span><br
style="font-family: Helvetica; font-size: 12px;
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<span style="font-family: Helvetica; font-size: 12px;
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class="">imprescriptibles de l'homme. Ces droits
sont la liberté,</span><br style="font-family:
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<span style="font-family: Helvetica; font-size: 12px;
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orphans: auto; text-align: start; text-indent: 0px;
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class="">la propriété, la sûreté et la résistance à
l'oppression.</span><br style="font-family:
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<span style="font-family: Helvetica; font-size: 12px;
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class="">********************************************************</span><br
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<br style="font-family: Helvetica; font-size: 12px;
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<span style="font-family: Helvetica; font-size: 12px;
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class=""> Giuseppe Mattioli
</span><br
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class=""> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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class=""> Tel + 39 06 90672836 - Fax +39 06
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<pre class="moz-signature" cols="72">--
Elliot Sarpong Menkah
Graduate Student - Computational Chemistry / Computational Material Science.
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah University of Science and Technology (KNUST),
Private Mail Bag,
Kumasi,
Ghana.
Mobile:+233-243-055-717,+233-202-929-058
Alt. Email: <a class="moz-txt-link-abbreviated" href="mailto:esmenkah@knust.edu.gh">esmenkah@knust.edu.gh</a>
<a class="moz-txt-link-abbreviated" href="mailto:elliotsmenkah@gmail.com">elliotsmenkah@gmail.com</a>
<a class="moz-txt-link-abbreviated" href="mailto:elliotsmenkah@hotmail.com">elliotsmenkah@hotmail.com</a>
webpage: <a class="moz-txt-link-freetext" href="http://chemistry.knust.edu.gh/MMC/group-members/ESMenkah">http://chemistry.knust.edu.gh/MMC/group-members/ESMenkah</a>
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