Thanks a lot for your comment, Ilya.
It was precisely my point that it is "typical for the variable-cell
optimization".
But it is great to have confirmation that the final structure can be
reused without any problems.
Best,
Leonid
On 10/15/2017 04:41 PM, Ilya Ryabinkin wrote:
> Hi
Hi Leonid:
you error is typical for the variable-cell optimization: the problem
is in the size of PW basis for the fixed energy cutoff. If the size of
a cell is changing, there are more/fewer basis plane waves (G
vectors)for the same energy cutoff. Just ignore this error and re-run
SCF
Dear developers,
There are frequent problems with the "final scf" after the convergence
of a vc-relaxation with the recalculated G-vectors.
In this case, the volume grows during the vc-relax by 3.5%, and
G-vectors are assigned from
sticks: dense smooth PW G-vecs: dense smooth
