Hi,
After doing a vc-relax calculation, I used the relaxed cell parameters and
coordinates to run a scf calculation with the same convergence criteria and
cutoffs. However, the system's stress and pressure are shown to be very
different. A similar issue I encountered on the QE forum, was fixed by
It is true, in principle you can use whatever PP and overrule the xc
functional using "input_dft". However, it is intuitively wise (and can
be confirmed doing a few simple tests in simple systems against
well-converged all-electron calculations) to use PPs generated using
an xc
Dear QE Community,
this is to announce the opening of two tenure-track scientist positions
in the Laboratory of Materials Simulations (https://www.psi.ch/en/lms)
that I direct at the Paul Scherrer Institute. These will lead to
permanent appointments after a successful evaluation within a
Dear All,
I pose the question of my last post in another way:
In a DFT+U scheme, I do a vc-relax calculation with an input in which I had set
the values for starting_ns_eigenvalue().
In a certain case, the last scf on top of BFGS optimization gives reasonable
results. Sometime ago Dr Iurii
Dear All,
I am using QE-7.1. In a DFT+U calculation, when I specify the values for
"starting_ns_eigenvelue(m,ispin,itype)" in a certain order, then in the scf
cycle, after iteration #1, the WARNING !!! appears that warns about
modification according to specified starting_ns_eigenvalue().
But
When you use "input_dft", this automatically overwrite the xc-functional of the
PP (this is well explained in the PWscf manuel). As far as I understood (we
discussed this few weeks ago in the forum), whatever the PP you are using, the
"input_dft" will run hybrid calculation according to it's
Dear All,
I am trying to make molecular orbitals of a triplet dioxygen molecule (O2)
for which I am using pp.x available in QE. I am able to draw O2 orbitals
upto pi antibonding orbitals which intuitively looks correct to me . After
that, I want to plot a sigma antibonding orbital of O2 but I am
