<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>
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