QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: fangyongxinxi on May 5, 2013, 13:04

Title: How to re-start the un-finished opt ?
Post by: fangyongxinxi on May 5, 2013, 13:04

Dear Sir,
I have one question about how to restart the unfinished opt.

For example, I set the relaxation "Max Force = 0.05 eV/A". In calculation process, when the force  come to 0.06 eV/A, suppose some thing wrong happens at this moment, and the calculation stop here. Any method can restore "SCF and BulkConfiguration" when the force is 0.06 eV/A ? Or, we can wirte some script to store the latest opt "SCF and BulkConfiguration" ?
As I know, I can just restore the initial configuration and the first SCF.


Thanks~


FangYong

Title: Re: How to re-start the un-finished opt ?
Post by: Anders Blom on May 7, 2013, 13:44

This can be a bit tricky, depending on which files you have right now.

One option which is always possible is to locate the checkpoint file. The name of this is written in the log file. At least the geometry in that is the last guess, although one should be careful to trust the "scf" state in it, since this may have been saved at some early step in the scf cycle (triggered by the 30 minute automatic interval).

The other possibility is if you have used a trajectory file, then this will for sure contain the last geometry, but does not contain the scf state.

Finally, if all else fails, you can in theory restore the geometry by reading the coordinates from the log file.