On Sat, Jan 16, 2021 at 9:09 PM Joshua Mann wrote:
>From this I get the same exceedingly large energy results as before , after
> removing the wg(ibnd,ik) term.
>
what makes you think that those values are not correct? Without the weights
(band occupation times a symmetry weight) what you
On 1/18/21 9:56 PM, Aaron Friesz wrote:
That cleared that particular issue right up. Is there any general
info on running large cells that might shed light on the other
problems and bottlenecks you hinted at?
The computational cost of DFT (plane-wave based and local-density)
scales with
Hi folks
I am trying to perform some finite field calculations on a
moderate-sized cell (~1000 Ang^3), using PW example 10 as a guide.
When doing a zero field calculation (all efield_cart zero) the total
energy converges happily to whatever level I want (e.g. conv_thr=1.d-9).
However, the
That cleared that particular issue right up. Is there any general info on
running large cells that might shed light on the other problems and
bottlenecks you hinted at?
On Mon, Jan 18, 2021 at 12:24 PM Paolo Giannozzi
wrote:
> pw.x -in input will likely solve your issue, but with such a large
pw.x -in input will likely solve your issue, but with such a large cell,
you will hit all kinds of problems and bottlenecks.
Paolo
On Mon, Jan 18, 2021 at 7:38 PM Aaron Friesz wrote:
> I have a fairly large system that (~34k atoms) that I'm attempting to
> use. The input file to pw.x is
I have a fairly large system that (~34k atoms) that I'm attempting to use.
The input file to pw.x is about 1.8 MB with all of the atomic locations
listed out and I think this is giving the program issues on my cluster.
Reason being that I have a smaller example that will run with no problem,
but
Dear Dr. Michal Krompiec
Thank you very much for the quick response.
Additionally I need to mimic the experimental synthesis conditions for
which I need to add the pressure effect.
How can it be done with QE?
Thank you
Bhamu
On Mon, Jan 18, 2021 at 4:03 PM Michal Krompiec
wrote:
> Dear K C
Dear Cyrille,
Il giorno lun 18 gen 2021 alle ore 11:42 BARRETEAU Cyrille <
cyrille.barret...@cea.fr> ha scritto:
> Dear Matteo,
> Non collinear calculations are usually very difficult to converge with QE
> (usually codes based on localized basis set are easier to converge since I
> guess there
Dear Matteo,
Non collinear calculations are usually very difficult to converge with QE
(usually codes based on localized basis set are easier to converge since I
guess there are less degrees of freedom..).
This is even more difficult in finite systems such as clusters or molecules
where you can
Dear K C Bhamu,
To get the enthalpy and entropy at T>0 (and the zero-point energy which you
haven't included yet) you need to perform a phonon calculation.
Best regards,
Michal Krompiec
On Mon, 18 Jan 2021 at 10:16, Dr. K. C. Bhamu wrote:
> Dear QE Users,
> [I am using QE_6.4 and 6.6!!]
> I am
Dear QE Users,
[I am using QE_6.4 and 6.6!!]
I am looking for a QE based good reference and some advice for my work:
dehydrogenation of a molecule (let's say it is C6H12).
I am trying to calculate dehydrogenation enthalpy of this molecule.
I have obtained my dehydrogenation reaction energy
Dear Cyrille,
thanks for your reply and advice.
Il giorno lun 18 gen 2021 alle ore 10:25 BARRETEAU Cyrille <
cyrille.barret...@cea.fr> ha scritto:
> Dear Matteo
>
> If I understand well you want to calculate the magnetic anisotropy of a
> magnetic molecule.
>
Yes, that's correct
> I am not
Dear Matteo
If I understand well you want to calculate the magnetic anisotropy of a
magnetic molecule.
I am not sure I have understood well the way you proceed when you say that you
"start" from a collinear lsda.
I would say that you can try two strategies:
i) using the force theorem as
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