Re: [SIESTA-L] couple of questions from a novice

Lucas, True, SIESTA always checks if it is an atom, molecule or solid, but it **does** use periodic boundary conditions, always. From the siesta manual: LatticeConstant (...) Default value: Minimum size to include the system (assumed to be a molecule) without intercell interactions, plus 10%. So

Re: [SIESTA-L] couple of questions from a novice

SIESTA always uses periodic boundary conditions. There is a default box size, I think it's cubic and its default side must be specified in the manual. You had better specify it explicitly, in whatever shape and size you feel is appropriate. No, if you just put the position of the atoms in wicheve

Re: [SIESTA-L] SIESTA-L Digest - 4 Apr 2005 to 5 Apr 2005 (#2005-68)

Hi, has anybody a tested basis set for N in organic compounds with semicore ? Thanks. Lubo Smrcok

Re: [SIESTA-L] couple of questions from a novice

On Tue, 5 Apr 2005 18:54:46 -0700, Anatoli Korkin wrote > fellows, > > I have started to use Siesta recently. Sorry, if my > questions sound naive. > > 1. By computing a molecule I removed from the input > file the variables related to the perdic box, however, > at the end "Cell volume" is printed.

[SIESTA-L] couple of questions from a novice

fellows, I have started to use Siesta recently. Sorry, if my questions sound naive. 1. By computing a molecule I removed from the input file the variables related to the perdic box, however, at the end "Cell volume" is printed. What it is? If there is a deafult box size it may be too small. Shoul