[CP2K-user] [CP2K:21785] 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!

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