Dear Christoph Wolf,
Thanks for your support.
Yes, I compile it myself using gfortran and
openmpi software.
1) Do I have to use other version? Could you please suggest me which
version exactly for workstation? I am asking this because you
Dear Lucas,
please have a look at the input description for the k-points list
and then look at your input for the bands calculation. I guess the
code assumes 0 lines for the bands as the first number in the first
line is a "0".
If you want a path along (G M K G) you should have something like:
Paolo, thanks for replying.
v.5.4.0.
Regards.
Lucas.
De: users em nome de Paolo Giannozzi
Enviado: quarta-feira, 10 de outubro de 2018 09:30
Para: Quantum Espresso users Forum
Assunto: Re: [QE-users] Gamma_only case not implemented CRASH
QE version?
On
QE version?
On Wed, Oct 10, 2018 at 2:01 PM Lucas Dória
wrote:
> Thanks for your reply, Lorenzo.
>
> The first round of calculations is an scf calculation where I use an
> automatic grid of k-points:
>
>
> celldm(1) = 6.04253156,
> degauss =
Thanks for your reply, Lorenzo.
The first round of calculations is an scf calculation where I use an automatic
grid of k-points:
celldm(1) = 6.04253156,
degauss = 1.0e-02,
ecutrho = 148.,
ecutwfc
I see you are using the MAX version. If I remember correctly I also had a
minor problem with that one at some point. Did you compile it yourself?
Which compiler and libraries did you use? In my limited experience intels
compiler and mkl works with the least hassle.
What is the required RAM (scf
Dear Lucas,
please provide you input example (to the list, not to me) because:
1. running bands.x after a calculation at the gamma point only does not
make sense
-or-
2. if you did SCF with gamma only, NSCF with more k-points (which is
questionable but legit) and bands.x afterwards, then
Dear Christoph Wolf,
Thanks for your reply. The RAM size in my our department
workstation is 32 GB. I will also try to use small jobs.
The commands I used are
[Dell@centos7 ~]$ /lib64/openmpi/bin/mpirun -np 24
/home/Dell/qe-6.3/bin/ph.x
/home/Dell/phonon/relaxed/ph.out^C
