Dear Professor Giannozzi,
I understand. Then this half an hour is consistent with my calculations and
I will simply have to deal with the computation time
Thanks again!
Kind regards
Lenz
Am Mi., 24. März 2021 um 14:51 Uhr schrieb Paolo Giannozzi <
p.gianno...@gmail.com>:
> On Tue, Mar 23,
On Tue, Mar 23, 2021 at 10:28 PM Lenz Fiedler
wrote:
So if I understand you correctly, you did something like
>mpirun -np 18 pp.x -in Fe.pp.ldos.in
> on the nscf data wirh 14x14x14 and got the 560 cube files in 30 minutes?
>
I computed only ONE cube file, I don't remember for which k-point
Dear Professor Giannozzi,
So if I understand you correctly, you did something like
mpirun -np 18 pp.x -in Fe.pp.ldos.in
on the nscf data wirh 14x14x14 and got the 560 cube files in 30 minutes?
This is what I would expect/hope for as well. I will try this and if I
cannot reproduce it there might
A LDOS calculation should take more or less the same time as the
calculation of the charge density, plus reading, wroting, etc.. I just
tried and it took half an hour on 18 processors (CPU cores, not GPUs)
Paolo
On Wed, Mar 17, 2021 at 5:26 PM Lenz Fiedler wrote:
> Dear Professor Giannozzi,
>
Dear Professor Giannozzi,
Thank you so much for your answer. You are right, I did not really think
about the parallelization for the initial SCF calculation, I was more
puzzled by the pp.x calculation. If I understand you correctly, using
something like "pp.x -nk 16" might also help speed up the
Your supercell is small but you have a high cutoff and a large number of
k-points, which makes the overall computational load quite heavy. Moreover
your choice of parallelization is less than optimal: you should use both
k-point and plane-wave parallelization, something like "mpirun -np 160 pw.x
(resent because something went wrong with the header line)
Hi users,
I am experiencing a problem with pp.x. I want to calculate the LDOS for a
16 Fe atom supercell using a 560 value energy grid and the 3D grid given by
the DFT calculation (100x100x100 grid points). I have performed the DFT
