<div dir="ltr"><div dir="ltr">On Wed, Apr 15, 2020 at 11:18 AM <<a href="mailto:zhangkan3@mail.sysu.edu.cn">zhangkan3@mail.sysu.edu.cn</a>> wrote:</div><div dir="ltr"><br></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">celldm(4) = 120.000</blockquote><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">celldm(5) = 90.000 </blockquote><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">celldm(6) = 90.000<br></blockquote><div><br></div><div>these must be the cosines, not the angles. Luckily they are ignored for ibrav=4of angles, not the <br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><p> diagonalization = 'cg'<br></p></blockquote><div>don't use this option unless you have a good reason to <br></div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><b>I have difficulties on how to specify the magnetization related variables. Why these variables must be specified? </b></blockquote><div> </div><div>because if you don't constrain the magnetization and don't break the symmetry, you don't get any magnetization;</div><div>if you don't constrain the magnetization but break the symmetry and leave the system find its preferred magnetization, you need to allow for fractional occupancies;
if you constrain the magnetization, you also constrain occupancies
</div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">The after error report is: Error in routine card_kpoints (1):error while reading automatic k points.
</blockquote><div><br></div><div>you made something else from what you describe: there is nothing wrong in card k_points.<br></div><div><br></div><div>Paolo</div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><p>
I am afraid that this will be a dead cycle. So I am here to seeking some suggestions, sincerely.
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Kan Zhang
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from Sun Yat-sen University,China
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