Dear All
I tried to use QE to compute the work function for some metallic single wall
nanotubes. I studied the workfunction example provided by the QE code, and
searched in the QE user archives where I found some useful descriptions on the
calculation of work function, but I am still confused with the calculation and
the average procedure for the general 1D and 2D systems. My specific questions
are:
1. should I construct a supercell to perform the calculation? For nanotube (1D
system), assuming that the z-direction is periodic, should I construct a
supercell by repeating in one of the other directions (x, or y)?
2. When performing planar average, I am confused the awin parameter. For the
supercell, is awin the distance between the two nearest neighboring nanobtubes?
3. For a 2D system, for example a mono-layer graphene, how do I define awin?
Thank you for your help!
J. Tong
Master Student, Chemistry DepartmentHenan Normal University
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
