[Pw_forum] too many r-vectors error

[Paolo Giannozzi]

On Wed, Jul 8, 2015 at 4:35 PM, Ahmad.Ziaee <Ahmad.Ziaee at ul.ie> wrote:


>
>
> I have optimized with rigid cell parameters at first and then I wanted to
> let the cell to relax but after some scf step I receive the below error:
>
>
>      Error in routine rgen (31367):
>
>      too many r-vectors
>
>
there is something very wrong in your calculation. The number between
brackets is the number of atom-atom distances smaller than an internally
computed value. It should be at most a few tens, not 31367. Look in your
outputs for something weird, such as e.g. an exceptionally small unit cell

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