<div dir="ltr"><div class="gmail_default" style="font-family:monospace;font-size:small"><div class="gmail_default">Dear cp2k developers and users,</div><div class="gmail_default">I am running AIMD NPT equilibration for Na2Mn3O7. I am getting the warning: </div><div class="gmail_default"><b>"<span style="font-family:Arial,Helvetica,sans-serif">DFT+U energy contibution is negative ***</span></b></div><b style="font-family:Arial,Helvetica,sans-serif"> *** possibly due to unphysical Mulliken charges<span class="gmail_default" style="font-family:monospace">"</span></b><div style="font-family:Arial,Helvetica,sans-serif"><font face="monospace"><b><br></b></font><div><font face="monospace"><span class="gmail_default"><b></b>In addition, I have the following doubts:</span></font></div><div><font face="monospace"><span class="gmail_default">1. I have used U=3.9 eV for Mn as per literature (but, the package used for that was VASP), is it ok to use with cp2k code ?</span></font></div><div><font face="monospace"><span class="gmail_default">2. Is it possible to use k-points instead of gamma-point while using DFT+U ?</span></font></div><div><font face="monospace"><br></font><div><div class="gmail_default" style="font-family:monospace">Find the attached input  and output file.</div><div class="gmail_default" style="font-family:monospace">Please give the comments. </div><div class="gmail_default" style="font-family:monospace">Thank you so much !!</div></div></div></div></div><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><font face="monospace">Regards</font><div><font face="monospace">Dhananjay</font></div><div><b><font face="monospace">---------------------------------------------------</font></b></div><div><div><b><font color="#000000" face="monospace">Dhananjay</font></b></div><div><font color="#0000ff" face="monospace">Research Scholar </font></div><div><font color="#0000ff" face="monospace">Department of Chemistry | CCMB-Lab</font></div><div><font color="#0000ff" face="monospace">Indian Institute of Technology Delhi</font></div><div><font face="monospace"><font color="#000000">Hauz Khas, New Delhi-</font><font color="#000000">110016</font><font color="#000000">, India</font></font></div><div><font face="monospace"><font color="#000000">Phone: +</font><font color="#000000">916299276960</font></font></div><div><font face="monospace"><font color="#000000">Email:</font><font color="#000000"> cyz228301</font><font color="#000000">@<a href="http://iitd.ac.in" target="_blank">iitd.ac.in</a></font></font></div><div><font face="monospace">Web: <a href="https://guptadhananjay7645.wixsite.com/djay-chem" target="_blank">https://guptadhananjay7645.wixsite.com/djay-chem</a></font></div><div>                 <br></div><div><font color="#0000ff">      </font></div></div></div></div></div>

<p></p>

-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAMWofUA0Day%3DRKof3tzZgDzRoQGmvudmNf7Q8xtBCXnk5kDMkA%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAMWofUA0Day%3DRKof3tzZgDzRoQGmvudmNf7Q8xtBCXnk5kDMkA%40mail.gmail.com</a>.<br />