<div dir="ltr">Deal PWscf users<br><br>I want to do minimization for Born-Oppenhiemer&nbsp; molecular dynamics.<br>which of these way is correct?<br><br>&nbsp;dt =6.0d0,<br>.<br>.<br>.<br>&nbsp;&amp;electrons<br>&nbsp;&nbsp; emass = 500.d0,<br>&nbsp;&nbsp; emass_cutoff = 2.25d0,<br>
&nbsp;&nbsp; orthogonalization = &#39;ortho&#39;,<br>&nbsp;&nbsp; electron_dynamics = &#39;damp&#39;,<br>&nbsp;/<br>&nbsp;&amp;ions<br>&nbsp;ion_dynamics = &#39;none&#39;,<br>/<br>---------------------------------<br>dt =20.0d0,<br>.<br>
.<br>
.<br>
&nbsp;&amp;electrons<br>
&nbsp;&nbsp; emass = 500.d0,<br>
&nbsp;&nbsp; emass_cutoff = 2.25d0,<br>
&nbsp;&nbsp; orthogonalization = &#39;ortho&#39;,<br>
&nbsp;&nbsp; electron_dynamics = &#39;cg&#39;,<br>
&nbsp;/<br>
&nbsp;&amp;ions<br>
&nbsp;ion_dynamics = &#39;none&#39;,<br>
/<br>----------------------------------<br>I look forward to hearing from you.<br>Thanks<br>Mansoureh<br></div>