Hi Lorenzo, Thanks for your quick reply. Thanks, Rita
On Fri, Oct 28, 2016 at 8:17 PM, Lorenzo Paulatto < [email protected]> wrote: > Hi Rita, > my guess is that the calculation is just much slower than you expect! Exact > exchange is slow in general. > > Try to do a test run with: > - only one k-point > - a much lower cutoff > > This will give you an idea of the time it will take to reach convergence, > than > you can start to crank it up. > > Note that the time should increase with cutoff to power 3/2 and with the > square > of the number of k-points ! > > You may also want to set nqx1, nqx2, nqx3 to a divisor of the number of k- > points in the three directions (no luck with 7, I'm afraid!) which reduces > the > exchange integral to a subset of the k-points, at the expenses of some > accuracy > > cheers > > > > On Friday, October 28, 2016 7:54:59 PM CEST Rita Maji wrote: > > Hi Lorenzo, > > I am doing LSDA calculation for a 5x5 doped graphene calculation, to see > > the change in magnetic property for hybrid functional I am trying to do > > with PBE0, it is taking long time and also not printing total energy at > > each scf steps so that I can see whether it is converging properly or > not, > > and also not showing any error during running. First time I am using > Hybrid > > functional so I have used all default parameters as of now, Here I have > > attached the input file, any suggestion will be very much helpful. > > > > Thanks, > > Rita > > > > On Fri, Oct 28, 2016 at 2:31 PM, Lorenzo Paulatto < > > > > [email protected]> wrote: > > > Dear Rita, > > > please provide more details. > > > > > > kind regards > > > > > > On Friday, October 28, 2016 11:01:09 AM CEST Rita Maji wrote: > > > > Dear all, > > > > during LSDA calcultion with hybrid functional (PBE0) it is not > writing > > > > total and absolute magnetization and also all the contribution to > total > > > > energy, can anybody help me . > > > > > > > > > > > > Thanking You, > > > > Rita Maji > > > > NISER, Bhubaneswar > > > > > > -- > > > Dr. Lorenzo Paulatto > > > IdR @ IMPMC -- CNRS & Université Paris 6 > > > phone: +33 (0)1 44275 084 / skype: paulatz > > > www: http://www-int.impmc.upmc.fr/~paulatto/ > > > mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris > Cédex 05 > > > > > > _______________________________________________ > > > Pw_forum mailing list > > > [email protected] > > > http://pwscf.org/mailman/listinfo/pw_forum > > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Université Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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