is it the scf or the relax that is not converging?
bests
On 10/6/19 6:55 AM, Ankit Sirohi wrote:
Dear QE users,
I am trying to relax WS2 in quantum espresso (QE) by taking elongated
cell along c-axis to decouple the periodic images. But the calculations
are not converging.
The same is happen
Dear QE experts,
I am studying mixed H2O/OH phase on close packed metal surfaces using QE 6.4.1.
To my suprise, however, the calculated vibrational frequencies for the
adsorbates are substantially different for the mixed H2O/OH phase on Ag(111)
and Au(111)
For the latter (on Au(111)), I obt
Dear quantum espresso experts,
We are trying to evaluate the dielectric tensor of a 50% Ag 50% Ag alloy
using epsilon.x (eps calculation). We had already relaxed the structure,
calculated scf, nscf, and bands without errors. However, after successfully
ran epsilon.x it keeps returning epsr.dat, ep
Dear Quantum espresso developers,
We are facing some trouble with epsilon.x routine of quantum espresso suite
when dealing with metallic alloys.
Taking a close look to epsilon.f90 routine, we observed the 'metalcalc'
variable set as .FALSE.
As the alloy we are working with is metallic (verified
Sir,
The SCF calculation when relaxing the WS2 system is not converging even in
200 steps.
I am attaching the output file.
Thank you
Ankit Sirohi
On Sun, Oct 6, 2019 at 3:27 PM Lorenzo Paulatto wrote:
> is it the scf or the relax that is not converging?
>
> bests
>
> On 10/6/19 6:55 AM, Ankit