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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Hi<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Substituting a Zn with a Cu atom results in an odd number of electron in total which would require a spin-polarised setup. i.e. LSD (UKS) instead of the default
RKS. A substitution using S does not have that effect (even number of electrons). Maybe that is the cause of your problem.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> cp...@googlegroups.com [mailto:cp...@googlegroups.com]
<b>On Behalf Of </b>celio angel<br>
<b>Sent:</b> 13 August 2018 12:08<br>
<b>To:</b> cp2k<br>
<b>Subject:</b> [CP2K:10621] doping problem in a system<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span lang="EN">Hello all the users of cp2k, I have a problem when I substitute a Copper atom in the ZnO system, the input file can not be compiled but when I substitute by another sulfide atom the calculation works correctly in the same
file. can you help me to find the solution. i have attached the input file.</span><o:p></o:p></p>
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<p class="MsoNormal"><span lang="EN"> best reggard</span><o:p></o:p></p>
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