Dear QE users,
I used QE to calculate the wave functins of several types of?carbon nanotubes.
To simulate the 1D nature of this system I used?cell parameters such that two
of the?lattice displacement vectors are much larger than the other one. However
this choice lead to?a reciprocal space with two very small vectors?and so?to a
very large number of plane waves in the basis set, ecut being fixed. I need to
reduce the number of plane waves as?much as possible.?I tried to make different
runs?using different lengths for the?two?"irrelevant"?vectors and I found that
decreasing this lenght decreases the total energy. However I don't think that
the total energy is the good parameter to look at in my case, because the
decreasing of the total energy can be due to the interaction between the
replica of the system that I want to be zero. So I need a criterion to find the
best configuration. Can anyone help me?
Thank you.
Michele Pisarra, PhD Student,
Dipartimento di Fisica, Universit? della Calabria
Via P. Bucci, Cubo 31 C VI piano, 87036, Rende (CS), Italy
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