Dear Amar,
A general comment: Have you considered why your cell changes so much
from the initial one? It is hard to say without seeing the input. If you
think that the job is meaningful, you could take the latest cell vectors
and atomic positions and start with 'from_scratch' again. But usually when
I have had this messsage, I have ended up realising that my initial
structure was somehow errorneous.
Greetings from Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Sat, 28 Oct 2017, Amar Singh wrote:
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
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