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

Amar Singh amarsingh122014 at rediffmail.com
Fri Oct 27 13:11:24 CEST 2017

Hi Friends,​I am trying to optimize a supercell using vc-relax. In a first step, I used the space group to optimize one unit cell which gives a reasonable cell volume. Later, when I tried using same unit cell to optimize a supercell 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". I tried to increase the cell factor to 4, but it does not seem to work. Would be thankful for any suggestion on it. Also, curious to know that why this problem appears only when I am using ibrav = 14, and not when I am setting space group ? Thanks​Amar
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20171027/18cd010b/attachment.html>

More information about the users mailing list