Dear allI am trying to determine the electric dipole polarizability of C60.
Using Phonon, I got a single value, whereas whit TDDFPT the dipole
polarizability for each value of the frequency is a 3*3 matrix. I would like
to know if the tow calculations are equivalent. If there are, How can I move
Dear all
I am a new user of Quantum espresso (espresso-4.3.1), and I have found that it
is possible,
as it is done in example 33, to calculate dynamic polarizability of molecules
using pw.x
and ph.x.
I am interested on the description of properties of C60 complex. I tried to
modify the sc
DearEduardo
You wanted to know What exactly this dynamical polarizability is?
In fact, when a system (atomic, molecule,...) is submitted to an external
field,
its electrons are reorganised according to the frequence of that external
field.
One can then evaluate the aptitude of the system to b
Dear all
I am trying to determine the frequency dependent polarisability of metals like
Pt and Al using ph.x code. Here is the input I made for the case of Pt:
phonons of pt at Gamma
?&inputph
? tr2_ph=1.0d-15,
? trans=.false.,
? fpol=.true.,
? amass(1)=195.078,
? prefix='Pt',
? outdir='$TMP_DI
Dear? all
I am interested on the determination of the total energy of C60.
I have used the pseudopotential I found in the "pseudopotential" folder of
Quantum espresso.
I realised that the value of total energy of atoms obtained with pw.x is
different from the one with ld1.x for the atom itsel
Dear all
I use quantum Espresso to do structural and electronic characterization of
certain nanoparticles. I did a calculation using pw.x and got coordination
numbers. I would like to ask a number of questions:
1. What is the algorithm (formula) used to calculate these coordination numbers?
2.
