[Pw_forum] error during vc-relaxation

[Himani Mishra]

Sir,
Please tell me a way i can rectify the problem. Because I have to give van
der waals correction so where I can make changes to rectify this "too many
r-vectors" error.

On Thu, Sep 29, 2016 at 1:09 AM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> The problem is likely due to the DFT+D2 Grimme correction. The computer
> time is large because you are using a large supercell and a high cutoff.
>
> On Tue, Sep 27, 2016 at 9:40 AM, Himani Mishra <himani at iiita.ac.in> wrote:
>
>> I have attached my input file below.
>> I have a computational strength of 40 core processor with 64 GB RAM in
>> master and 128 GB RAM in slave. Still the simulation took around a week
>> and atlast produced error. Suggest something to increase the relaxation
>> speed too.
>>
>> Thanks,
>>
>> Regards,
>> Himani Mishra
>> RSE2016002
>>
>> On Tue, Sep 27, 2016 at 1:08 PM, Himani Mishra <himani at iiita.ac.in>
>> wrote:
>>
>>> I have attached my input and output file below.
>>> I have a computational strength of 40 core processor with 64 GB RAM in
>>> master and 128 GB RAM in slave. Still the simulation took around a week
>>> and atlast produced error. Suggest something to increase the relaxation
>>> speed too.
>>>
>>> Thanks,
>>>
>>> Regards,
>>> Himani Mishra
>>> RSE2016002
>>>
>>> On Tue, Sep 27, 2016 at 12:10 PM, Paolo Giannozzi <p.giannozzi at gmail.com
>>> > wrote:
>>>
>>>> You should provide some information (notably, input data and number of
>>>> processors) on the exact conditions under which this happens
>>>>
>>>> Paolo
>>>>
>>>> On Tue, Sep 27, 2016 at 6:34 AM, Himani Mishra <himani at iiita.ac.in>
>>>> wrote:
>>>>
>>>>> Dear Sir,
>>>>> I was trying to perform a vc-relaxation simulation but I am getting
>>>>> this error. Can you please tell me why this error is coming and how to
>>>>> rectify it.
>>>>>
>>>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>>> %%%%%%%%%%%%%%%%%%
>>>>>      Error in routine rgen (4260):
>>>>>      too many r-vectors
>>>>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>>> %%%%%%%%%%%%%%%%%%%
>>>>>
>>>>>      stopping ...
>>>>>
>>>>> Thanks in advance,
>>>>> Himani Mishra
>>>>> RSE2016002
>>>>>
>>>>> _______________________________________________
>>>>> Pw_forum mailing list
>>>>> Pw_forum at pwscf.org
>>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>>
>>>>
>>>>
>>>>
>>>> --
>>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>>> Phone +39-0432-558216, fax +39-0432-558222
>>>>
>>>>
>>>> _______________________________________________
>>>> Pw_forum mailing list
>>>> Pw_forum at pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>
>>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20161018/b5b63a87/attachment.html>