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 >
scf0.in
Description: Binary data
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