Dear Espresso Users,
I have a question regarding the definition of bare ionic potential,
In the PP.x when we calculate the bare potential, is it just the contribution
of columbic potential of positively charged ion centers ?
or core electrons that are included in the psudopotential also have
co
Dear Manuel,
Torbjörn is saying exactly the same thing I said, re fractional
translations etc...
In my opiinion, f you want to get exactly zero forces on the atoms that
should have zero forces, monitor them as a function of k-point sampling.
Ss you increase the k-points, the ground state cha
Dear Yin Li,
we do not have your computers so we cannnto reproduce your problem. What
we could do is that you pay to us all a trip to Budapest, to have a
look. Or you could just provide the output files.
kind regards
On 30/05/15 22:47, liyinc...@gmail.com wrote:
Dear QE developers,
I found
