I recommend you repeat the calculation of the 3rd point using the
first_q and last_q input variables (check the manual for more info)
good work!
On 13/06/2015 06:07, nirav msc wrote:
> Dear QE Users and Developers,
>
> I am using Quantum espresso version 5.0.2. While performing phonon
> calculati
Dear QE users
I have configured qe-gpu 14.10.0 with espresso-5.1.2.Parallel compilation
was successful, but when i run ./pw-gpu.x it gives the following output
***WARNING: unbalanced configuration (1 MPI per node, 3 GPUs per node)
Dear Anubhav,
run in parallel, 2 MPI and make sure CUDA_VISIBLE_DEVICES is set such
MPI rank 0 -> GPU id 1 (K20)
MPI rank 1 -> GPU id 2 (K20)
Those K20 GPU are active cooled cards, how many sockets this server (or
workstation?) have?
F
> On Jun 13, 2015, at 11:08 AM, Anubhav Kumar wrote:
>
Dear all,
I found out that it was impossible de make a phonon calculation without
calculating the Born effective charge in a semi-conductor even if we set
epsil = .false.
This is due to the routine prepare_q.f90 that is called inside do_phonon.f90
In the routine there is
IF ( lgamma ) THEN
Dear All,
I want to calculate phonon for q grid nq1=8, nq2=8, nq3=8 for
Gold. As I run the program for phonon , the dynamical matrices are written
in the xml format. So could not able to get the interatomic force
constant(IFC) from there. Why are dynamical matrices written in the xml
f
On 14/06/2015 08:36, Umesh Roy wrote:
> Dear All,
>I want to calculate phonon for q grid nq1=8, nq2=8, nq3=8
> for Gold. As I run the program for phonon , the dynamical matrices are
> written in the xml format. So could not able to get the interatomic
> force constant(IFC) from there.
