Questions about automatic restart between CELL_OPT and Quickstep NVT

[Thiago Ferrazin Fernandes]

Hi everyone,

I’m a beginner in CP2K and I’m trying to set up an automatic restart procedure for my scripts.

Here is the sequence I’m currently using:

1. Run a CELL_OPT script

2. Manually copy the unit cell parameters and atomic positions from the last iteration

3. Run a Quickstep NVT script

4. Perform an automatic restart with a new Quickstep NVT script using the EXT_RESTART section

During my tests I noticed two things:

a) Step (2), where I manually copy the data, seems to affect the initial configuration of my Quickstep run. If instead I read the restart file from the CELL_OPT directly, I see differences in the atomic positions. Is there an automated way to avoid this problem?

b) In step (4), I observed differences in the atomic trajectories depending on whether I keep all files (CELL_OPT and Quickstep) in the same directory, or if I separate them into different directories (one for CELL_OPT, one for Quickstep, and another for restarts). Is there a reason why this happens?

Thank you very much in advance to anyone who can help!