Hello everyone,
To study diffusion barrier using NEB, to prepare the initial and final states,
I am performing "relax" calculations with interstitials inserted into a
vc-relaxed pure bcc W cell structure.
I have used k-points, cut-offs and cells size after verifying the convergence,
but with
Dear Paolo,
Thank you, this is what Lorenzo Paulatto suggested, too:
the dynmat.x (not matdyn.x) code computes the IR cross section, if you
give it in input the dynamical matrix at Gamma with effective charges.
In recent versions of the code, the calculation is done in
LR_Modules/dynmat_sub.f90,
Try to disable parallel diagonalization with run-time option "-nd 1": the
default has changed between 6.4.1 and 6.7. It is impossible to say anything
more without knowing how you run your codes.
> ./configure --prefix=/THL7/home/soft/QuantumEspresso/qe-6.7
> --with-scalapack=intel CC="icc"
Dear QE users and developers,
I have been using QE6.4.1 version quite normally. Few days ago, I tried to
compile the latest QE6.7 with the same Intel compiler. The compilation went
smoothly, but there were two issues in the calculation.
First, the calculation of QE6.7 seems much slower than
The dipole induced by a phonon can be computed from phonon displacements
and effective charges: see variable "polar", computed in routine RamanIR,
file LR_Modules/dynmat_sub.f90, called by PHonon/PH/dynmat.f90
Paolo
On Thu, Jan 7, 2021 at 10:58 PM Michal Krompiec
wrote:
> Hello,
>
> In
Looks clear to me:
Message from routine qexsd_readschema :
> xml data file job101290/aiida.save/data-file-schema.xml not found
Your nscf job is not finding the needed data from the scf job
Paolo
On Fri, Jan 8, 2021 at 10:48 AM Satyasiban Dash ph19d005 <
ph19d...@smail.iitm.ac.in>
