[Pw_forum] LSDA calculation with Hybrid functional

[Rita Maji]

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 <rita.maji at niser.ac.in> wrote:

> Hi Lorenzo,
> Thanks for your quick reply.
>
> Thanks,
> Rita
>
> On Fri, Oct 28, 2016 at 8:17 PM, Lorenzo Paulatto <
> lorenzo.paulatto at impmc.upmc.fr> 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 <
>> >
>> > lorenzo.paulatto at impmc.upmc.fr> 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
>> > > Pw_forum at pwscf.org
>> > > 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
>>
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>>
>
>
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