Dear *Prof. Paolo* Thank you for your suggestions.
Naren
On Sat, Aug 13, 2016 at 12:23 PM, Paolo Giannozzi
wrote:
> 1. Use Gamma point if you can
> 2. Use band parallelization
> 3. Use a reduced cutoff for the calculation of the exchange term
> (ecutfock, can be reduced from its default valu
1. Use Gamma point if you can
2. Use band parallelization
3. Use a reduced cutoff for the calculation of the exchange term (ecutfock,
can be reduced from its default value 4*ecutwfc with little loss of
accuracy)
4. Experiment with smaller systems.
Paolo
Il 10/ago/2016 09:01 PM, "Narendranath Ghos
Dear *Dario* thank you for your continuous supports and help.
Dear *Prof. Paolo* Thank you for your suggestions. *"**but it is hard and
you **have to know a number of tricks "* Could you suggest me *some of the
tricks* in this regard.
*Narendra Nath Ghosh*
*Research Associate*
*University o
On Tue, Aug 9, 2016 at 12:04 PM, Narendranath Ghosh
wrote:
> EXX: now go back to refine exchange calculation
is this the first time this message appears? if so, nothing strange:
when the code turns exact exchange on, the amount of required time
grows enormously. It is possible to perform hy
Dear Narendra,
While a PBE calculation requires a single FFT for the density the PBE0
calculation requires N_bands*N_bands FFTs for the co-density. In your case
if nspin=1 you would have about 47000 FFTs for a single EXX evaluation.
Despite the number of processors, the number of bands might be the
Dear all
I could not complete my last PBE0 "scf" job containing 434
atoms (CNT+Fullerene). The job could not stop but still running without
writing any more in the output file. These lines are written in the output
34 hours ago .I have tried it twice but I found same thing.
E
Dear Dario
I could not complete my last PBE0 "scf" job containing 434
atoms (CNT+Fullerene). The job could not stop but still running without
writing any more in the output file. These lines are written in the output
34 hours ago .I have tried it twice but I found same thing.
I will let the MD experts to reply to this question :)
On Sat, Aug 6, 2016 at 2:49 AM, Narendranath Ghosh
wrote:
> Dear Dario
>
> Thank you very much for your valuable suggestion. As my systems are quite
> large and require high computational resources , I decided to compare one
> of my result w
Dear Dario
Thank you very much for your valuable suggestion. As my systems are quite
large and require high computational resources , I decided to compare one
of my result with that of PBE0.
One problem that I am facing now "after successfully optimized the
(CNT+Fullerene) systems now I am lookin
Dear Narendra,
If you do a PBE calculation with norm-conserving, ultrasoft, and PAW
pseudopotentials very likely you will get very similar results (but it
depends
also on the quality of the pseudopotential, the property under
consideration, etc.).
In the case of PBE0 the type of pseudopotential wil
Dear Dario
Thank you very much for your support.It works well and some of the jobs
have been finished successfully.
But one thing in my mind. In my whole calculations , I used PBE with
ultrasoft pseudopotentials. But to do "scf" calculations with PBE0 "hybrid"
functional I have to use "Norm con
Dear Narendranath,
Your calculation has reached convergence if you read the message "EXX
self-consistency reached".
You can learn some details about the scf procedure with hybrid functionals
in PW/examples/EXX_example.
PBE0 and hybrid functional calculations are in general very expensive. I
would s
Dear all
After optimizing a system "CNT+Fullerene" with "PBE" I
am trying to calculate "scf" calculation with "PBE0" hybrid functional
using NC Pseudopotential.
In output file I found "*convergence has been achieved in 15 iterations" *But
the job was not finished even after m
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