[Pw_forum] too many r-vectors error

[Arles V. Gil Rebaza]

Hi Ahmad, in your input file, you are using ibrav=0 , so i think that you
must to use CELL_PARAMETERS card, in order to define your cell.

Best

PhD. Arles V. Gil Rebaza
Instituto de Física La Plata
La Plata - Argentina

2015-07-08 12:01 GMT-03:00 Paolo Giannozzi <p.giannozzi at gmail.com>:

>
>
> 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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-- 
###--------->   Arles V.   <---------###
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