Bug? The conserved quantity is NOT conserved after flexible cell MD is restarted
matthia... at psi.ch
Sat Aug 13 08:49:36 CEST 2016
in the first place I would suggest to use a compatible pair of basis set
and potential for Mg. The Mg TZV2P-GTH basis set was generated for a Mg
GTH-*-q10, but a GTH-BLYP-q2 is employed. Unfortunately, the GTH_BASIS_SET
file provides only generic labels. I will fix that. Please, run the case
with a valid combinations of potential and basis set and report if the
error persists. Note, that the Mg q10 potential requires a very large
cutoff and for the Mg q2 potential there is only a DZVP basis set available
in the file BASIS_SET.
PS: The basis sets in GTH_BASIS_SETS are usually not well suited for
(dense) solid state systems as they have been generated mainly for
On Saturday, 13 August 2016 07:56:39 UTC+2, Rustam wrote:
> Hi guys,
> As Amandine Chouanard mentioned in a recent post
> <https://groups.google.com/forum/#!topic/cp2k/mwieBkpEjns>the conserved
> quantity shows discontinuities when a flexible cell MD simulation is
> restarted. I used her input file and found that restart works fine with NVT
> and NPT_I simulations, but NOT with NPT_F (see attached figure). The
> discontinuities in NVT_F the conserved quantity are larger if restarts are
> less frequent (i.e. trajectory pieces are longer).
> It seems that the conserved quantities in NPT_I and NPT_F simulations are
> computed by the same subroutine in motion/md_conserved_quantities.F:390. So
> it seems that the restart file contains ALL data on the current state of
> the barostat and thermostat to ensure a smooth restart.
> Is it possible that this has something to do with the CELL_REF setting?
> Something along the lines that the grids before and after the restart are
> different? I tried printing the GRID info but it seems to keep the number
> of points constant...
> I will appreciate any suggestions/comments,
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