[Pw_forum] LSDA calculation with Hybrid functional

[Rita Maji]

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 <rita.maji at niser.ac.in> 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 <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
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
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>>>
>>
>>
>
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