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 >> > >
scfpbe0_nm.out
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