Dear Quantum Espresso users
I have run epsilon.x after scf and non-scf calculations, I got error:
"non-uniform kpoint grid".
My input files are:
CONTROL
calculation = 'scf'
etot_conv_thr = 4.00d-04
forc_conv_thr = 1.00d-04
outdir = './out/'
prefix = 'aiida'
pseudo_di
Dear Priyanka,
in order to have a complete uniform sampling of the BZ (which does not
require symmetry, not implemented in epsilon.x), you need to specify,
e.g.,
nosym=.true.
noinv=.ture.
in the system namelist of the last pw calculation that you run before
epsilon.x
hope it helps
Andrea
Dear Quantum Espresso Community,
I am currently working on CPMD calculations. After running vc-cp (NPT) for
135 picoseconds (ps), (I have attached the image for reference) I have
observed that although the potential energy of the system Etot (E_DFT) and
econs (E_DFT + K_NUCLEI) are not converging
Hello,
this is a combination of dfts rarely used with QE and whose choice has been
enabled fairly recently. However it should be possible to use it in PP runs too.
For some reasons in PP runs such as dos.x, a functional with a VV10 term, when
detected, is converted in its standard form (the one y
