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 <[email protected]> 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 <[email protected]> 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 <[email protected]> >> 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 <[email protected] >>> > 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 <[email protected]> >>>> 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 >>>>> [email protected] >>>>> 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 >>>> [email protected] >>>> http://pwscf.org/mailman/listinfo/pw_forum >>>> >>> >>> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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