<div dir="ltr">Dear Josip,<br><div>thank so much for your reply <br></div><div>I used this keyword to calculate the same charge for all the same atoms without considering symmetry in molecule, just for use in MD input.<br></div><div>So, based on your opinion, this definition of EQUAL_CHARGES is mistake.</div><div>I attached my input</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Oct 21, 2019 at 2:18 PM Josip Lovrić <<a href="mailto:josip7...@gmail.com">josip7...@gmail.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">I guess you mean on
EQUAL_CHARGES keyword.<div>It is used when you know that some of the atoms in your molecule have same charge simple looking at symmetry or something else.</div><div>For example hydrogens in a methyl group. This keyword sets high penalty in the calculation of charges if listed charges violate the keyword.</div><div>For the error you need to provide more input.<br><br>Best,</div><div>Josip</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">pon, 21. lis 2019. u 12:20 shabnam borji <<a href="mailto:shabna...@gmail.com" target="_blank">shabna...@gmail.com</a>> napisao je:<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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</blockquote></div>
<p></p>
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