<p style="margin:0px;font-size:19px;line-height:normal;font-family:'.SF UI Text';color:rgb(69,69,69)"><span style="font-family:'.SFUIText';font-size:19pt">Hello all,</span></p>
<p style="margin:0px;font-size:19px;line-height:normal;font-family:'.SF UI Text';color:rgb(69,69,69);min-height:22.7px"><span style="font-family:'.SFUIText';font-size:19pt"></span><br></p>
<p style="margin:0px;font-size:19px;line-height:normal;font-family:'.SF UI Text';color:rgb(69,69,69)"><span style="font-family:'.SFUIText';font-size:19pt">Is there a way to save the wavefunctions that result from the scf cycle at each MD step? (BO md via pw.x)</span></p>
<p style="margin:0px;font-size:19px;line-height:normal;font-family:'.SF UI Text';color:rgb(69,69,69);min-height:22.7px"><span style="font-family:'.SFUIText';font-size:19pt"></span><br></p>
<p style="margin:0px;font-size:19px;line-height:normal;font-family:'.SF UI Text';color:rgb(69,69,69)"><span style="font-family:'.SFUIText';font-size:19pt">What I mean is, to have the ability to run other executables e.g. pp.x, gipaw.x, etc. using the electronic structure that was computed at EACH md step, thus being able to calculate quantities along the md trajectory.</span></p>
<p style="margin:0px;font-size:19px;line-height:normal;font-family:'.SF UI Text';color:rgb(69,69,69);min-height:22.7px"><span style="font-family:'.SFUIText';font-size:19pt"></span><br></p>
<p style="margin:0px;font-size:19px;line-height:normal;font-family:'.SF UI Text';color:rgb(69,69,69)"><span style="font-family:'.SFUIText';font-size:19pt">I see the parameter</span></p>
<p style="margin:0px;font-size:19px;line-height:normal;font-family:'.SF UI Text';color:rgb(69,69,69)"><span style="font-family:'.SFUIText';font-size:19pt">> "diskio"= "</span><span style="font-family:'.SFUIText-Bold';font-weight:bold;font-size:19pt">'high': </span><span style="font-family:'.SFUIText';font-size:19pt">save all data to disk at each SCF step</span></p>
<p style="margin:0px;font-size:19px;line-height:normal;font-family:'.SF UI Text';color:rgb(69,69,69);min-height:22.7px"><span style="font-family:'.SFUIText';font-size:19pt"></span><br></p>
<p style="margin:0px;font-size:19px;line-height:normal;font-family:'.SF UI Text';color:rgb(69,69,69)"><span style="font-family:'.SFUIText';font-size:19pt">That doesn't sound like exactly what I'm looking for, but perhaps I'm wrong.</span></p>
<p style="margin:0px;font-size:19px;line-height:normal;font-family:'.SF UI Text';color:rgb(69,69,69);min-height:22.7px"><span style="font-family:'.SFUIText';font-size:19pt"></span><br></p>
<p style="margin:0px;font-size:19px;line-height:normal;font-family:'.SF UI Text';color:rgb(69,69,69)"><span style="font-family:'.SFUIText';font-size:19pt">It is obviously possible in an N step md run to grab the N sets atomic positions, and re-run 'scf' N times, but this is less efficient. </span></p>
<p style="margin:0px;font-size:19px;line-height:normal;font-family:'.SF UI Text';color:rgb(69,69,69);min-height:22.7px"><span style="font-family:'.SFUIText';font-size:19pt"></span><br></p>
<p style="margin:0px;font-size:19px;line-height:normal;font-family:'.SF UI Text';color:rgb(69,69,69)"><span style="font-family:'.SFUIText';font-size:19pt">Thanks</span></p><div><span style="font-family:'.SFUIText';font-size:19pt"><br></span></div><br><br>-- <br><div>Allen Majewski</div><div>------------------</div><div>Physics Department          </div><div>University of Florida, NPB B134                              </div><div><a href="mailto:majewski@phys.ufl.edu" target="_blank">majewski@phys.ufl.edu</a></div><div>630 484 1345</div><div><br></div><br>