[Pw_forum] how to treat free electron gas, especially how to setup input file

[Jun Liu]

Dear All,

Let me wish all of you a Happy New Year first.

Maybe this is a very fundamental problem, but I cannot google any hint
online, so here I am. I would like to work out a free electron gas problem
with QE. I know total number of charges, and the size of the box the
electrons move in and probably periodic b.c. applied to it. Now how can I
possibly set up the input file for it? It seems many fundamentional
properties of a lattice do not come with free electron gas. The code itself
should be well-defined for a lattice system, so how is the code adapted to
the free electron problem?

Thank you very much,

Sincerely,
Jun Liu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120103/07714320/attachment.html>