Hello
I use this file to perform a scf calculation
calculation = 'scf',
pseudo_dir = '.',
wf_collect = .true.,
/
ibrav = 14,
celldm(1) = 16.22739617
celldm(2) = 1.
celldm(3) = 0.77459667
celldm(4) = 0.64549723
celldm(5) = 0.64549723
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
On Tue, Mar 16, 2021 at 4:25 PM Elio Physics wrote:
>
> What I am doing is that I am creating the list of kpoints using kmseh.pl
> and then copy paste into the input file. To run the pw.x executable I use a
> PBS script.
>
I am 100% sure (well, 99.%) that the problem is in your input file
Dear professor Paolo and Aritz,
Thank you both for the answers.
Professor Paulo, I have checked the syntax, it is correct. I have also tried
running using "-in"; the problem remains.
Aritz, I did not get the idea of "inside" and "outside" the script. Can you
please clarify further?
What I
Dear all,
Thanks to the help of Giuseppe and Paolo (here:
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg40236.html)
I managed to converge a cp calculation, but when attempting to restart cp.x
from pw.x the cp code complaints that it cannot find the wave function .dat
file;
As
Thank you Pietro.
With export OMP_NUM_THREADS=1
I get similar errors:
Program PWSCF v.6.7MaX starts on 16Mar2021 at 4:15:30
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J.
