Hi Amin,<br> Do not know the problem you are addressing but wise people say that energy differences converge much faster than absolute energies. If you are after sth like, say, adsorption energies, you might do with checking energy vs ecut for them instead.<br>
<br> Bye!<br> Gisela.<br><br><div class="gmail_quote">On Tue, Jun 14, 2011 at 3:08 PM, Amin Torabi <span dir="ltr"><<a href="mailto:amin.torabi@gmail.com">amin.torabi@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr"><div class="gmail_quote"><div dir="ltr"><div>Dear experts!</div><div><br></div>
<div>Could you please have a look at my input file, attached to this email.</div><div><br></div><div>My main problem is that I expect the total energy to converge at lower ecutwfc energy. ( or I am expecting too much?)</div>
<div><br></div><div><div>ecut energy</div><div>25 -38.36026321</div><div>
30 -38.44145201</div><div>
35 -38.49537648</div><div>40 -<a href="tel:38.53312799" value="+13853312799" target="_blank">38.53312799</a></div><div>45 -<a href="tel:38.55904483" value="+13855904483" target="_blank">38.55904483</a></div><div>
50 -<a href="tel:38.57650475" value="+13857650475" target="_blank">38.57650475</a></div><div>55 -<a href="tel:38.58840904" value="+13858840904" target="_blank">38.58840904</a></div><div>60 -<a href="tel:38.59670631" value="+13859670631" target="_blank">38.59670631</a></div>
<div>65 -38.60253103</div><div>70 -38.60653038</div>
<div>75 -38.60918176</div><div>80 -38.61090436</div><div>85 -38.61200805</div><div>90 -38.61269007</div><div>95 -38.61308582</div><div>100 -38.61329742</div></div><div><br></div><div><br></div><div>
<br></div><div>Notes: </div><div><br></div><div>1. Do I have to be at the minimum structure to check for convergence of ecut vs energy, or I can check the convergency from a non-optimized structure? </div><div><br></div>
<div>2. I used USPP for one of my atoms and NCPP for the other atom, and set ecutrho = 10*ecutwfc...</div>
<div><br></div><div><br></div><div><br></div><div>Many thanks in advance!</div></div>
</div><br></div>
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<br></blockquote></div><br>