Dear Friends,I am trying to understand CP-MD to optimize a structure at room
temperature. Right now, I am struggling to understand the parameters like
emass, emass cutoff, ion velocities and nrb etc and how to optimize (decide)
their best possible values for a certain case. I would be thankful
Dear Eleni
> The point of putting the 3d state into the valence is so that I can
> perform electronic minimization with a core-hole.
I don't understand this statement. In plane wave calculations you
cannot place a core hole in a valence shell. You can embed the core
hole within the
Hello!
I am trying to make relax computation of some cluster using PWSCF 6.1 (svn rev.
13369) on JSCC RAS supercomputer.
I start relax with max_seconds determined, then it stops after reaching defined
time value, so I edit .in file and set restart_mode='restart' instead of
'from_scratch" and
Dear Lorenzo Paulatto,
The point of putting the 3d state into the valence is so that I can
perform electronic minimization with a core-hole.
I am using two starting configurations provided by pslibrary. One of
them is actually the one you suggested.
On 30/01/18 10:52, elch...@auth.gr wrote:
> So, I have tried different options and I can't seem to make a nodeless
> PS for the 3d state:
>
> s(3D/3D) = 1.00 = 0.4155 =0.2077 r(max) = 0.3206
I do not understand your question, the 3d state is very deep in energy,
already
Ok, I am closer to understanding the difference between projectors,
unoccupied states and bound/unbound states.
So, I have tried different options and I can't seem to make a nodeless
PS for the 3d state:
---
Warning: n=3, l=2
