Hi all, just for clarification , what does projected density of states actually calculate, is it overlap between kohn-sham orbital with the orbital consier in pseudo potential or something else, can anybody please explain this in detail.
Thanks in advance , Regards, Rita On Sun, Oct 30, 2016 at 7:55 AM, Rita Maji <[email protected]> wrote: > > Hi Lorenzo, > I have tried for small cutoff values and changing the k-pt, still after > each iteration it is not writing the total energy, I have attached the > output file, can you please look this. > > Thanks, > Rita > > On Fri, Oct 28, 2016 at 8:37 PM, Rita Maji <[email protected]> wrote: > >> 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 >>> >> >> >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
