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