Thank you Pietro for your experienced advices,
I had tried to increase the kmesh size before but only up to sizes of
7x7x7. Reading your suggestions, I ran additional tests up to 10x10x10
but this did not show any sign of improvement on 70 iterations. As shown
in file kmesh.png, the estimat
Dear Julien,
I'd go for the suggestion proposed by Pietro. Mind also that, for
semiconductor, Methfessel-Paxton is not appropriate, as far as I know. Keep
Gaussian or try Fermi smearing. What's the recommended value for the cutoff
for each pseudopotential? An insufficient cutoff may considerably
Thank you Pietro for your experienced advices,
I had tried to increase the kmesh size before but only up to sizes of
7x7x7. Reading your suggestions, I ran additional tests up to 10x10x10
but this did not show any sign of improvement on 70 iterations. As shown
in file kmesh.png, the estimat
Dear Fabrizio,
Thank you for your very quick answer and your suggestions. To answer
your question, I did not inlcude smearing in my most general attempts
(the "by default" input file), because it was my understanding that
semiconductors /should/ not require it. Indeed, the charge density
alre
Hi,
Is there a way to restart pw.x md calculation with output generated by cp.x
code? (The idea is to use equilibrated trajectory generated by cp.x NVT
simulation using Nose Hoover thermostat, since md calculation in pw.x does not
have an implementation of that thermostat.)
The documentation s
Chris,
I don’t know if there is an implementation within QE (someone else who is more
knowledgeable can chime in), but I believe you can run basin hopping and minima
hopping through ASE: https://wiki.fysik.dtu.dk/ase/ase/optimize.html.
I would be interested to know too if either of these algori
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On Thu, Feb 21, 2019 at 9:07 AM Paolo Giannozzi
wrote:
If I remember correctly, it is not supposed to work for Ultrasoft
> pseudopotentials and PAW
>
I didn't remember correctly: it produces correct energies for USPP, but not
for PAW
Paoo
> Paolo
> On Thu, Feb 21, 2019 at 3:02 AM Wai-Ga Ho
Hi
Have you tried to increase the k_point mesh ? 4 4 4 seems a little bit
lax as mesh for MAPbI3.
If I remember well I am afraid that to get convergence you will need
something like 10X10X10.
As for the structure neighboring methylammoniums like to orient
differently one from the other, you
Dear Wai-Ga David,
the "pw2casino" option has a single specific application: to produce files
for the CASINO Quantum Monte-Carlo code. It can be used for other purposes
as well, but then ... you are on your own. If I remember correctly, it is
not supposed to work for Ultrasoft pseudopotentials an
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