Re: [SIESTA-L] WriteBands not working

2005-07-06 Thread Lucas Fernandez Seivane
Are you using a block like this? BandLinesScale pi/a %block BandLines # These are comments 1 0.000 0.000 0.000 \Gamma # Begin at Gamma 50 2.000 0.000 0.000 X # 25 points from Gamma to X 20 2.000 1.000 0.000 W # 10 points from X to W 30 1.000 1.000 1

Re: [SIESTA-L] WriteBands not working

2005-07-06 Thread Miguel Alonso Pruneda
Just a very naive question... Did you specify the lines along which the bands should be plotted? (block BandLines, in the manual). I don't think there are default values for these. (maybe an idea for developers, at least for cubic-like systems... :-)) Cheers, Miguel Oleksandr Voznyy wrote:

Re: [SIESTA-L] WriteBands not working

2005-07-06 Thread Ivetta Slipukhina
Pryvit, Oleksandr! Have you indicated the coordinates of k-points in your input file, using BandlinesScale (e.g. ReciprocalLatticeVectors) and %block BandLInes? Sincerely, Ivetta

[SIESTA-L] WriteBands not working

2005-07-06 Thread Oleksandr Voznyy
Hi, could anyone suggest why SIESTA is not creating .bands file if I write in .fdf WriteBands T WriteKBands T I've checked in out.fdf that the value of WriteBands was really set to true. Sincerely, Alexander Vozny University of Sherbrooke, Canada