Dear Nicola,
Thank you very much!
Regards,
Michal
On Mon, 20 May 2019 at 20:04, Nicola Marzari wrote:
>
>
> Dear Michal,
>
>
> it depends on how smooth is the dependences of the forces on the cutoff,
> so one should make an informed decision depending on the
> pseudopotentials used. We e.g.
Dear Michal,
it depends on how smooth is the dependences of the forces on the cutoff,
so one should make an informed decision depending on the
pseudopotentials used. We e.g. look at phonon frequencies as a function
of cutoff, and if you look at silicon, here below, even if we didn't
test
Hello,
I was fiddling with the example01 provided for neb.x. The script provided
'run_example' includes three NEB calculations, the last of which uses an input
file called 'asymmetric_H2+H.in'.
I was noticing that this very last calculation was working weirdly if I run it
first from scratch
Dear Nicola,
I am looking forward to reading the "short thing on this"!
Can you comment on the widespread (?) practice of using much lower than
recommended (say, 2/3 or 1/2) ecutwfc for geometry optimization until a
minimum is found, and then increasing cutoffs until convergence is
achieved? Is it
Hello,
I am calculating phonons for monolayer LiC6. When I use LDA pseudopotentials I
get the correct result but when I switch to GGA I get a negative phonon branch
at the high symmetry point M (hexagonal lattice) and its vicinity. I
anticipated different behaviour around the Gamma point but
Dear Ivo,
I'm investingating the problem. It might be due to
missing AE information in one of the pseudopotentials.
I will try to fix the problem by obtaining the kkpsi
array from other fields of the pseudopotential type.
D.
On 5/17/19 2:48 PM, Ivo Batistic wrote:
Hi to QE & GIPAW
