ABINIT Discussion Forums

I am trying to run DFT calculations using ABINIT on systems with a large number of atoms (1200), however the Westgrid computer system that I am using doesn't have a long enough wall time for me to complete this calculation in one run. Therefore, is there anyway of restarting the calculation from a previous run? Essentially, I would like to know if there is a method for restarting the calculation multiple times from where the calculation stopped in a previous run, in order to complete a calculation? Any help or suggestions would be greatly appreciated.

1200 atoms is big. How are you handling parallelization? How many kpts, bands, etc do you have?

If you cannot terminate a full SCF calculation because of time issue, you can check the input variable chkexit ifyou want to kill a job properly by hand (meaning writing the WFK and DEN files before termination)
Or you can also make use of prtden with a negative value (-1) to print after each SCF step the current DEN file (Only two files are written no matter the number of steps). You can then use the last DEN file to restart the calculation.

Jordan

Jordan,

Thank you for your suggestion. What is the procedure for restarting the calculation from the last DEN file?

Silvija

if you use the prtden -1 option,
you should have 2 files named logprefix_DEN_0000 and _DEN_0001
in a script you can find the last one with

then you move or better make a symbolic link from you inputprefix_DEN to this file whith


And finally, just add irdden 1 in your input file.

Jordan