Fully agree with this! If I can add, using the Baldereschi point (or, to
make it simple, 1/4 1/4/ 1/4 in crystal coordinates), and nosym=.true.
allows you to do a calculation with one k-point that is almost as
accurate as using a 2x2x2 shifted monkhorst pack mesh (i.e. 2 2 2 1 1
1), at a
Dear all
Just to add a bit of personal experience that might be useful to
others. Let's admit that many k-points are necessary to provide a good
description of the electronic properties of a given system, this is
generally true in the case of metal systems. This fact might not
extend to
Hi,
This may be a stupid question, but...
Estimated static dynamical RAM per process > 3.32 GB
Estimated max dynamical RAM per process > 10.52 GB
Estimated total dynamical RAM > 462.96 GB
... is this not expected behavior? I'm not super experienced, so I just
Paolo Giannozzi 于2020年5月27日周三 上午12:13写道：
>
> On Tue, May 26, 2020 at 2:34 PM Hongyi Zhao wrote:
>
>> Do you mean this is achievable by applying the patch given below?
>
>
> not sure, it depends upon your hardware and many other factors. I am just
> suggesting a few things you may try (in
On Tue, May 26, 2020 at 2:34 PM Hongyi Zhao wrote:
Do you mean this is achievable by applying the patch given below?
>
not sure, it depends upon your hardware and many other factors. I am just
suggesting a few things you may try (in addition to the main one: reducing
the cutoff and/or the
Paolo Giannozzi 于2020年5月26日周二 下午3:24写道：
>
> With 300+ atoms, relatively large cutoffs (60/480), several k-points, yes,
> the amount of needed RAM memory is large. If you want to stick to your
> parameters (cutoffs and k-points) you may reduce the amount of needed memory
> by
> - parallelizing
With 300+ atoms, relatively large cutoffs (60/480), several k-points, yes,
the amount of needed RAM memory is large. If you want to stick to your
parameters (cutoffs and k-points) you may reduce the amount of needed
memory by
- parallelizing over as many pools as k-points (avoids "w. buffer"
Hi,
I try to run a scf calculation of my system consisting with 300+
atoms, but the pw.x gives the following estimated resource
requirements:
Dynamical RAM for wfc: 204.96 MB
Dynamical RAM for wfc (w. buffer):1844.62 MB
Dynamical RAM for
