[Pw_forum] Problem with vc-relax with pz pseudo potentials.

[Paolo Giannozzi]

On Sun, 2014-06-29 at 10:56 +0600, Khalid Ibne Masood Khalid wrote:

>      Not enough space allocated for radial FFT: try restarting with a
> larger cell_factor."

restart from the last coordinates and cell (they are reprinted in a 
format that can be directly used in input)

> I would like to mention again that the problem does not arise when I
> use pbe pseudo potentials

layered materials with intralayer vdW interactions behave quite
differently with PBE and LDA (and both behave quite differently 
from reality)

P.
 
-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222