<div dir="ltr">
<span></span>
<pre class="gmail-western" style="margin-bottom:0.2in;text-align:left">I think, I don't understand something about the charge in CP2k inputs.
<span lang="en-US">I know that partial charge in MD simulation is very important and the most common way to obtain reliable partial charges consists of performing an ab initio calculation and then deriving them from the quantum mechanical potential.</span>
<span lang="en-US">but in all of CP2K examples used one section for charges of similar type of atoms.</span>
<a name="tw-target-text4"></a><span lang="en-US">I could not distinguish that this is because of the simplicity of the example systems or is a specific definition of charge?</span></pre>
</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Oct 21, 2019 at 3:20 PM 'Dorothea Golze' via cp2k <<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Hi, <br></div><div>for the resp fitting in CP2K, there is a quite comprehensive tutorial:</div><div><br></div><div><a href="https://www.cp2k.org/howto:resp" target="_blank">https://www.cp2k.org/howto:resp</a></div><div><br></div><div><br></div><div>Regards,</div><div>Dorothea<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Am Mo., 21. Okt. 2019 um 13:20 Uhr schrieb shabnam borji <<a href="mailto:shabna...@gmail.com" target="_blank">shabna...@gmail.com</a>>:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">
<p style="margin-bottom:0in;line-height:100%">dear cp2k users,</p>
<p style="margin-bottom:0in;line-height:100%"><br>
</p>
<p style="margin-bottom:0in;line-height:100%">Can you please
explain me what is &CHARGE section in MD input?</p>
<p style="margin-bottom:0in;line-height:100%"><br>
</p>
<p style="margin-bottom:0in;line-height:100%">I'm running resp
calculation to <span lang="en-US">find the charge of atoms </span><span lang="en-US">in
my unit cell</span> by use of &CONSTRAINT keyword
</p>
<p style="margin-bottom:0in;line-height:100%"> &CONSTRAINT
.TRUE.</p>
<p style="margin-bottom:0in;line-height:100%"> EQUAL_CHARGES</p>
<p style="margin-bottom:0in;line-height:100%"> ATOM_LIST ..</p>
<p style="margin-bottom:0in;line-height:100%"> &END</p>
<p style="margin-bottom:0in;line-height:100%">but run killed with
this error</p>
<p style="margin-bottom:0in;line-height:100%"><br>
</p>
<p style="margin-bottom:0in;line-height:100%">!-----------------------------------------------------------------------------!</p>
<p style="margin-bottom:0in;line-height:100%"><br>
</p>
<p style="margin-bottom:0in;line-height:100%">
*******************************************************************************</p>
<p style="margin-bottom:0in;line-height:100%"> * ___
*</p>
<p style="margin-bottom:0in;line-height:100%"> * / \
*</p>
<p style="margin-bottom:0in;line-height:100%"> * [ABORT]
*</p>
<p style="margin-bottom:0in;line-height:100%"> * \___/
CPASSERT failed *</p>
<p style="margin-bottom:0in;line-height:100%"> * |
*</p>
<p style="margin-bottom:0in;line-height:100%"> * O/|
*</p>
<p style="margin-bottom:0in;line-height:100%"> * /| |
*</p>
<p style="margin-bottom:0in;line-height:100%"> * / \
qs_resp.F:743 *</p>
<p style="margin-bottom:0in;line-height:100%">
*******************************************************************************</p>
<p style="margin-bottom:0in;line-height:100%"><br>
</p>
<p style="margin-bottom:0in;line-height:100%"><br>
</p>
<p style="margin-bottom:0in;line-height:100%"> ===== Routine
Calling Stack =====
</p>
<p style="margin-bottom:0in;line-height:100%"><br>
</p>
<p style="margin-bottom:0in;line-height:100%"> 7
build_atom_list</p>
<p style="margin-bottom:0in;line-height:100%"> 6
init_resp</p>
<p style="margin-bottom:0in;line-height:100%"> 5
resp_fit</p>
<p style="margin-bottom:0in;line-height:100%"> 4
qs_scf_post_charges</p>
<p style="margin-bottom:0in;line-height:100%"> 3
scf_post_calculation_gpw</p>
<p style="margin-bottom:0in;line-height:100%"> 2
qs_energies</p>
<p style="margin-bottom:0in;line-height:100%"> 1 CP2K</p>
<p style="margin-bottom:0in;line-height:100%"><br>
</p>
<p style="margin-bottom:0in;line-height:100%">Best regards</p>
</div>
<p></p>
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