Re: [QE-users] Relaxation of Tungsten disulfide (WS2)

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

[QE-users] Strange frequencies hard to interpret

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

[QE-users] epsilon.x returns infinity and NAN in epsr and epsi

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

[QE-users] Epsilon.x - metalcalc variable.

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

Re: [QE-users] Relaxation of Tungsten disulfide (WS2)

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