input data? QE version? On Thu, Oct 11, 2018 at 4:55 PM Lucas Nicolás Lodeiro Moraga < [email protected]> wrote:
> Hello QE users! > > I have been testing the convergence of energy in a Cu2O slab, I ran a lot > of calculations with differents parameter, but, when I am doing the ecutwfc > test, from 15 Ry to 200 Ry, i have a problem/error when the ecutwfc is 65 > or 70. All others do not have any problem. > The error is: > > > Estimated max dynamical RAM per process > 295.16MB > > Estimated total allocated dynamical RAM > 1180.62MB > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine ggen 1 (299008): > too many g-vectors > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > I do not know why it is the error, neither how can i fix it, i read the > forum, but always the answers are like as: " verify that you haven't > given in > input weird parameters (cutoff, fft dimensions) for the G-vector > grid, or very strange cells". > > In my case, the input file and the geometry is the same for all > calculations, i only change the value of ecutwfc. The calculations does not > have any problem when ecutwfc is 60 or 75 Ry... I do not know what to do > for fix it... Any suggestions? > > Regards > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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