Re: [SIESTA-L] grid2cube error

2008-10-21 Thread Javad Hashemi
Hi Edan Thanks for your help Javad On Tue, 21 Oct 2008, Edan Scriven wrote: Javad, The code is converting your lattice vectors from Angstroms to Bohrs (watch out for this with things like nuclear positions too). I don't know what's going on with your recompiled grid2cube problem, but on

[SIESTA-L] grid2cube error

2008-10-20 Thread Javad Hashemi
Dear SIESTA users, Hello and good day! I am trying to get the isosurface of a nanotube usind grid2cube tool and LDOS. The problem is that I am getting wrong values for my unit-cell vectors like 75.58907511097422 0.000 0.000 0.000

Re: [SIESTA-L] grid2cube error

2008-10-20 Thread Edan Scriven
Javad, The code is converting your lattice vectors from Angstroms to Bohrs (watch out for this with things like nuclear positions too). I don't know what's going on with your recompiled grid2cube problem, but on the plus side you can ignore it and go back to the older build that gave you the