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I was doing a vc-relax calculation and after 1 day the calculation suddenly stopped. Is there a way to restart it from previous interrupted calculation of do I have to restart from the beginning?

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1 Answer 1

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You need to have prepared for this beforehand. You need to write out the wavefunctions in a place that is accessible for the new run to absorb in, and so forth.

https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm65

But if you still have the interrupted output file, you can read off the cell parameters and the atomic positions just before it crashed, and start from there. Even if you did not have the wavefunctions to restart from, it will still be vastly faster.

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  • $\begingroup$ I stared with a a lattice parameter of 7.05 A and I want to reach around 6.05 A, but when I checked the lattice parameter of the crashed file I found 5.94 A. I'm not sure if the cell parameter can increase in the optimized final results .Is it possible to reach 6.05 from the crashed file or I`ll have to increase the k-points and ecutwfc? $\endgroup$
    – Camilla
    May 26, 2023 at 10:07
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    $\begingroup$ That is a totally different question, and one that is dependent upon the specifics of the problem. I do not think we can even give a direct answer in the first place. You should start with 5.94A; or at least start with 6.05A. If you can avoid vc-relaxing and just use empirical cell sizes, you should. $\endgroup$ May 27, 2023 at 15:19

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