Dear QE developers and users,
Could anyone give me some introduction about the local pseudopotentials. I want
to do orbital-free calculations, which need local pseudopotentials. But usually
we use non-local pseudopotentials in DFT. Could we change the psp file by hand
or change the source file
Dear all,
I was asked to take into considerations of vdW interactions and HSE type hybrid
functionals in my calculations. My system involves adsorption of
atoms/molecules on 2D monolayer with embedded 3d Mn atom. It was run using
DFT+U. Please I want to know if DFT+U and vdW interactions have be
Dear Paolo:
Thank you very much for helping. So there is no way I can do the lattice
constance optimization right now with metaGGA functionals in QE, unless
somebody can re-design the pp files. Is my understanding correct?
Best regards,
Hong Tang
__
Th
There isn't much to explain: nobody has ever written down and
implemented the formula for stress in the case of meta-GGA. In QE
meta-GGA is implemented (sort of) only for norm-conserving
pseudopotential, so there is no need (bot that I know) to store the
kinetic energy density in the PP file
Paol
In addition to Tom very good suggestions, I'd strongly recommend using
pslibrary 0.3.1 (paw, or ultrasoft), with 90 Ry and dual of 12.
See here for extensive testing of the pseudos:
https://infoscience.epfl.ch/record/216845?ln=en
nicola
On 28/06/2017 14:14, Tom Daff wr
Hi Ben
It would probably be helpful to see your input file, as there are many
difficulties with iron and it could be any one of them!
What magnetism are you using? FCC iron is most stable in antiferromagnetic
double layer spin state (unless you are willing to look into spin-spiral),
and around th
Hi Everyone,
I'm trying to run a scf and vc-relax calculation for FCC Iron (nspin =
2). I've managed to do this for a 4 atom example (although the final
scf calculation did fail: Error in routine ggen (138): smooth g-vectors
missing !). When I scale up to 32 atoms, it fails to converge.
I've
