[Pw_forum] Fw: Contracting cell volume for supercell in vc-relax
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.ThanksAmarMGRU, Chennai
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