[Pw_forum] Fw: Contracting cell volume for supercell in vc-relax

Amar Singh amarsingh122014 at rediffmail.com
Sat Oct 28 12:13:51 CEST 2017

Hi Friends,​I am trying to optimize a supercell using vc-relax using ibrav = 14, unit cell volume keeps on shrinking and finally ends up with an error "Not enough space allocated for radial FFT: try restarting with a larger cell_factor". Using cell factor = 8 and ecutrho = 10 X ecutwfc helped a bit in reducing the rate at which volume of cell decreases / SCF cycle, but not solved the problem completely. Can these variables be increased further ?Would be thankful for any suggestion on it.Thanks​Amar​MGRU, Chennai
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20171028/18aeae4f/attachment.html>

More information about the users mailing list