<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">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">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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</blockquote></div>