Dear developers,
There are frequent problems with the "final scf" after the convergence
of a vc-relaxation with the recalculated G-vectors.
In this case, the volume grows during the vc-relax by 3.5%, and
G-vectors are assigned from
sticks: dense smooth PW G-vecs: dense smooth
If you do not need OpenMP parallelization, just replace esm_cft_1z with
cft_1z, comment out the call to esm_cft_1z_init. See this thread:
https://www.mail-archive.com/pw_forum@pwscf.org/msg29701.html
Paolo
On Sat, Oct 14, 2017 at 4:28 AM, Rajesh wrote:
> Dear qe users,
>
> I have compiled my
Dear Prof Giannozzi,
Thank you for your reply. But I need openmpi parallelization. Can I still
follow your solution? Or should I compile with non intel libraries?
Thanks you.
On Sat, Oct 14, 2017 at 12:40 PM, Paolo Giannozzi
wrote:
> If you do not need OpenMP parallelization, just replace esm_c
On 14/10/17 09:15, Rajesh wrote:
> Dear Prof Giannozzi,
> Thank you for your reply. But I need openmpi parallelization.
openmpi is NOT OpenMP, the former is an open-source implementation of
MPI, the later is shared-memory vectorization based on compile-time
instructions. The first is required to
Dear Prof Paulatto ,
Than you for your response. I need to use qe for openmpi as well openmp but
on separate workstations. I think openmp works better on multi-cpu pc and
openmpi on multi node clusters. I am right?
Thank you.
On Sun, Oct 15, 2017 at 12:42 AM, Lorenzo Paulatto
wrote:
> On 14/10
