Indeed this is an issue with my QE build (I've just tried with a gcc build
- and all went fine!), so please disregard my previous email.
Best,
MK
On Tue, 9 Oct 2018 at 10:52, Michal Krompiec
wrote:
> Hello,
> I'm struggling with SCF convergence of something that should be a simple
>
Dear Lorenzo,
Thank you. I am sure the system is not metallic, the band gap (calculated
with PBE) should be around 0.59 eV (vs. experimental 1.41 eV). I tried your
suggestions, but with no luck (energy oscillates instead of converging). I
tried changing mixing_beta from 0.05 to 0.9, increasing and
On 09/10/2018 11:52, Michal Krompiec wrote:
Hello,
I'm struggling with SCF convergence of something that should be a simple
calculation: InP (zincblende structure taken from a CIF). I tried
ultra-soft pseudopotentials, PAW, changing the k-point grid, increasing
ecutwfc and ecutrho, decreasing
Hello,
I'm struggling with SCF convergence of something that should be a simple
calculation: InP (zincblende structure taken from a CIF). I tried
ultra-soft pseudopotentials, PAW, changing the k-point grid, increasing
ecutwfc and ecutrho, decreasing mixing_beta and every time the SCF energy
is
