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Hello,

What is the procedure for restarting a job when doing a IBRION =6 calculation.
The objective is to determine the elastic tensor.

I have launched calculation on a supercomputer but it logically stops at the ending simulation
time without having finished. So i would like to continue this calculation.



Many thanks in advance.


Guilhem

Hi gdezano ,


As far as I know, all calculations involving phonons (IBRION 5, 6, 7, 8 ) cannot be restarted and you have to start from scratch.


Mostafa

Hi Guilhem,

there is none for analytical 2nd derivatives - as far as I know. Do more cores help?

In case you can switch to numerical differentiation, you could manipulate the VASP sources to restart at a certain point of the numerical differences calculation.

Hth

alex