<div dir="ltr">Dear  Ehsan<div><br></div><div><div class="gmail_extra"><div>You should have used a k_point mesh (say k_point {automatic} 4 4 4 0 0 0) for the first self consistent field calculation and so on. Probably You did the computation at Gamma point. It depends on the system that you study how to choose the proper k_points. For the next nscf step you should increase the mesh grid to get a better band. I hope it helps. </div>
<div><br>                                                                            Best Wishes, m<br><br>                                                                        <br> <br><br><br>----------------------------------------<br>
Masoud Nahali<br>SUT<br><a href="mailto:masoud.nahali@gmail.com" target="_blank">masoud.nahali@gmail.com</a> <br><a href="http://alum.sharif.edu/~m_nahali" target="_blank">alum.sharif.edu/~m_nahali</a> <div><br><br></div>
</div>
<br><br><div class="gmail_quote">On Mon, Feb 3, 2014 at 9:50 PM, ehsan targholi <span dir="ltr"><<a href="mailto:targholi@gmail.com" target="_blank">targholi@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr"><div><div><div><div><div><div><div><div>hi<br></div>i want to obtain band structure. i use of this method:<br></div>scf->nscf->bands<br></div>is right my method?<br></div>when i do this way the bands calculation give this error:<br>


<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine bands (1):<br>     gamma_only case not implemented<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>


<br>     stopping ...<br></div>please help me to solve this problem.<br><br></div> best regard<br></div>ehsan<br></div>graduate student of iust<br><div><div><div><div><br></div></div></div></div></div>
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