<div dir="ltr"><div>I think that the option "pw2casino" allows to save wavefunctions at
each step, in the format suitable for QMC code "casino". One might
follow that example.<br><br></div>Paolo</div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Nov 5, 2016 at 9:11 AM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:lorenzo.paulatto@impmc.upmc.fr" target="_blank">lorenzo.paulatto@impmc.upmc.fr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><p dir="ltr">Hello, <br>
It is not already implemented, it would take some coding and testing. It would also produce a huge amount of data. </p>
<p dir="ltr">Keep in mind that pw.x does Born Oppenheimer MD, hence if you are only interested in the wavefunctions of some intermediate steps, you can compute those atomic configurations in separate scf calculations, and the result will be the same. </p>
<p dir="ltr">-- <br>
Lorenzo Paulatto<br>
Written on a virtual keyboard with real fingers</p>
<div class="gmail_extra"><br><div class="gmail_quote">On 5 Nov 2016 1:59 a.m., "Allen Majewski" <<a href="mailto:majewski@phys.ufl.edu" target="_blank">majewski@phys.ufl.edu</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><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><a href="tel:630%20484%201345" value="+16304841345" target="_blank">630 484 1345</a></div><div><br></div><br>
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