> 2. The --host command line parameter, via a ":N" suffix on the
>
> hostname (N defaults to 1 if not provided)
>
This is an mpiexec error, not a qe error. Did you try to just do what it
asks? Add the option --host localhost:4 (or whatever number of cores you
have) to mpiexec (i.e. before pw.x).
Dear all,
I was fairly running quantum espresso on the ubuntu 18.04 with the command
mpiexec -n 4 ./pw.x < scf.in > out.out
on my 4 core pc.
Now when I have upgrade my pc to ubuntu 20.04, and when I run the quantum
espresso with the same command, it gives me error.
haider@HAIDER:~/qe-6.5/bin$
If I understand correctly, you are parallelizing over k points with 32
processors, but you have just 20 k points. As a consequence, in all loops
over k-points, 12 processors will do nothing. While I am quite sure that
such a wasteful parallelization works anyway for the self-consistent code,
I am
Hello,
Does anyone have experience with using the Burai GUI on a different
machine than the one on which you run QE? Copying the output files
into Burai's project directory doesn't work, it seems that something
more is required.
Best regards,
Michal Krompiec / Merck KGaA
Dear QE users/developers,
Following from the previous request, I've changed to a newer MPI library
which gives a little more error information, specifically it does now
crash with the following message:
An error occurred in MPI_Allreduce
eported by process [1564540929,0]
on communicator MPI
Hello,
I wanted to continue my interrupted calculation by using restart_mode =
'restart'. when I have restarted my calculation, I received an error like:
%%
Error in routine davcio (10):
error while reading
Thanks Giuseppe!
Indeed, with Oliviero we studied this class of problems (unbound anions,
and their absorption on metal slabs). The discussion is here:
https://pubs.acs.org/doi/abs/10.1021/acs.jctc.9b00552 (also on arxiv).
In a nutshell, the "correct" bound state is there, but in vacuum the
Dear Robert
The calculation does not converge due to delocalization error (see,
e.g., Cohen et al., Science 2008, 321, 792), which affect local (LDA)
and semilocal (GGA) functionals. The excess electron of COO- is
unbound in your DFT description of the system and hinders scf
