[Pw_forum] error during vc-relaxation

[Paolo Giannozzi]

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
>>>>
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>>>>
>>>
>>>
>>>
>>> --
>>> 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
>>>
>>>
>>> _______________________________________________
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>>>
>>
>>
>
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-- 
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
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