On Tue, 03 Jan 2012 18:42:52 +0100, Jun Liu <jun.physics at gmail.com> wrote: > Let me wish all of you a Happy New Year first.
Thnak you, a happy new too you as well. > The code itself > should be well-defined for a lattice system, so how is the code adapted > to the free electron problem? In principle, if you set ntyp=0, nat=0 and nelec>0 and input_dft='whatever' the code will perform a calculation for a free electron gas in the unit cell you specify with the functional you selected. It will of course assume a positive-charged background to keep the total charge neutral. For a large enough unit cell, this should tend to an actual free-electron gas. However, keep in mind that this feature is very rarely used, so you could incur in some unknown bug. Take care to test it for consistency on simple/well known cases before. best regards -- Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
