<div dir="ltr">Thanks, I saw the notifcations and will be testing out the patch tomorrow. Thanks!</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, May 1, 2019 at 5:40 PM Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com">paulatz@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">I think I found a possible solution, I put a little patch in the gitlab <br>
tracker, I'm not sure if you get notifications.<br>
<br>
cheers<br>
<br>
On 4/30/19 2:49 PM, Daniel Marchand wrote:<br>
> Thanks again. So for the BFGS output, for whatever reason there is a <br>
> final SCF step, I"m not sure why. And yes, correct, the <br>
> damped_dyanmics(n=50) ~= "BFGS"(n=14).<br>
> <br>
> However my concern is that for the "BFGS" the z component of all axis <br>
> changes, which for my use-case is very bad. However, for damp only the z <br>
> component of axis 3 (v3_z) is allowed to relax. Unfortunately, in my use <br>
> case (the one in the attached example) the damp method seems to converge <br>
> much much slower than BFGS. E.g. for the metrics that would affect my needs:<br>
> <br>
> grep -A3 CELL_PARAMETERS pw.out.bfgs <fast convergence in cell shape, <br>
> but we see shifts in the z-component of axis 1 & axis 2, which for my <br>
> needs is very bad><br>
> grep -A3 CELL_PARAMETERS pw.out.damp_pr <slow convergence in cell shape, <br>
> but we see that the z-component of axis 1 & axis 2 are held fixed, which <br>
> for my needs is very good><br>
> <br>
> Is there any way to make bfgs hold the z-component of axis 1 & 2 fixed, <br>
> like how we see for the damp_pr example?<br>
> <br>
> Best,<br>
> <br>
> Daniel<br>
> <br>
> On Tue, Apr 30, 2019 at 2:16 PM Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a> <br>
> <mailto:<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>>> wrote:<br>
> <br>
> there are several quircks:<br>
> <br>
> I see you did not specify ion_dynamics="damp" when doing damped<br>
> dynamics, I'm not sure what happens of the ions in this case.<br>
> <br>
> The "BFGS" output you sent me is contains 14 steps of BFGS<br>
> optimization,<br>
> followed by one step of (damped?) molecular dynamics<br>
> <br>
> The damped dynamics run stops because it reaches the maximum of 50<br>
> iterations (nstep=50) not because it has converged, but the cell it<br>
> obtains is pretty much identical to the BFGS one<br>
> <br>
> hth<br>
> <br>
> On 30/04/2019 13:55, Daniel Marchand wrote:<br>
> > Thanks, Lorenzo, for the rapid response. I have a bit of a<br>
> concern w.r.t<br>
> > the z-only relaxation. When I use BFGS the z component of all the<br>
> axis<br>
> > are allowed to relax. However, I do not want this, I want only the z<br>
> > component of axis 3 (v3_z) to be moved, as per the description in<br>
> the<br>
> > documentation. This only seems possible with the damp algorithm.<br>
> Here I<br>
> > have attached sample input for both the bfgs and damp_pr algorithms<br>
> ><br>
> <a href="https://drive.google.com/file/d/17Bt8HHL55yG75cba6awvl8E_wo20KDYI/view?usp=sharing" rel="noreferrer" target="_blank">https://drive.google.com/file/d/17Bt8HHL55yG75cba6awvl8E_wo20KDYI/view?usp=sharing</a>.<br>
> <br>
> > Perhaps I have one of the settings wrong?<br>
> ><br>
> > Best,<br>
> ><br>
> > Daniel<br>
> ><br>
> ><br>
> > On Tue, Apr 30, 2019 at 1:07 PM Lorenzo Paulatto<br>
> <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a> <mailto:<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>><br>
> > <mailto:<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a> <mailto:<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>>>> wrote:<br>
> ><br>
> > > 1) Is this still the case? When I enable this setting in<br>
> my own<br>
> > > calculations (QE v6.3) I see the cell does indeed allow only<br>
> > > z-relaxation in the cell, but it does so for all the lattice<br>
> > directions<br>
> > > rather than just the a_3 lattice direction.<br>
> ><br>
> > In general cell_dofree works with BFGS, but it is true that<br>
> some times<br>
> > damped dynamics is more reliable.<br>
> ><br>
> > I.e. I recently did some relaxations with<br>
> cell_dofree="shape", as BFGS<br>
> > was not findign the minimum for some volumes, I just put<br>
> > cell_dynamics="damp-pr"<br>
> > ion_dynamics = 'damp'<br>
> > with everything default.<br>
> ><br>
> > cheers<br>
> ><br>
> > --<br>
> > Lorenzo Paulatto - Paris<br>
> > _______________________________________________<br>
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> -- <br>
> Lorenzo Paulatto - Paris<br>
> _______________________________________________<br>
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<br>
-- <br>
Lorenzo Paulatto - Paris<br>
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