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
restart for elastic tensor calculations
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gdezano
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Neutrino
Re: restart for elastic tensor calculations
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
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
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alex
- Hero Member
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- Location: Germany
Re: restart for elastic tensor calculations
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
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