It would be helpful to provide, together with an input, the pseudopotential
files or (better) pointers to where they can be found. Anyway:
ecutwfc=1.0D-6
looks small, doesn't it? Under which exact conditions do you get the error
you mention?
Paolo
On Fri, Feb 12, 2021 at 1:49 PM José Carlos
Dear all,
I have found (several times) this error with qe-6.5:
%%
Error in routine allocate_fft (1):
wrong ngm
%%
stopping
Dear Experts/Users
I am trying to find the mobility of 3D cubic CH3NH3PbI3 through
deformation potential theory using qe. For mobility calculation, one has to
find the deformation potential. Can someone please elaborate on how to find
the deformation potential of this cubic material? Deformation
Dear Singaravelan,
you problem is input-dependent. Please provide full input, output (with both
versions of QE), and pseudopotentials if you want a meaningfull answer.
kind regards
--
Lorenzo Paulatto - Paris
On Feb 12 2021, at 10:10 am, singaravelan T R
wrote:
> Dear all,
> I am working with
Dear all,
I am working with Bi2Se3 compound and I am performing slab calculation.
three quantum layer calculations using 6.0 version gives the desired result
while performing scf calculations.
Whereas the same calculation(Same input file and same UPF) in version
6.7max is not converging. On
Parallelization over k-points does very little communication but it is not
as effective as plane-wave parallelization in distributing memory. I also
noticed that on a typical multi-core processor the performances of k-point
parallelization are often less good than those of plane-wave
