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 <him...@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 <him...@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.gianno...@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 <him...@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@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@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum@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
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