Dear users and developers,
Is it possible to get ELF using ultrasoft or nc pseudopotentials? Or I can
get it only with paw pseudopotentials?
Best wishes,
M.Yu. Arsentev,
ISC RAS, Institute of silicate chemistry of RAS,
St-Petersburg,
Russia
___
Quantum
With regards
Maybe my question is very repetitive but i could found nothing in the forum
to help. I am trying to run a vc-relax for cementite structure using
GGA-USPP. The problem is that i cannot achieve any convergence even after
1000 iteration. The total energy fluctuates in the order of ~0.1!
Very strange: as far as I remember. dft-d3 does not depend upon the cutoff
Paolo
On Wed, May 15, 2019 at 2:48 AM Christoph Wolf
wrote:
> Dear all,
>
> I noticed something interesting: when testing the convergence of total
> energy wrt. ecutwfc (keeping ecutrho at 4*ecutwfc and using NC PPs)
Dear Felix,
a few months ago I had the same question. As you can read in the archive
entry posted from Paolo.
After generating pseudopotentials in the same way Paolo suggested I moved
on and tried the same procedure with the PSlibrary ld1.x input files for
hydrogen. I just simply replaced zed,
