Re: [SIESTA-L] Siesta: System type = molecule

2012-11-14 Por tôpico reza benam
Hi Hakim, Perhaps, if you send your fdf file, it will be more easier to help. Reza On 11/14/12, Abraham Hmiel wrote: > Hakkim, > > SIESTA will automatically detect the molecule, chain, slab, or bulk type > depending on how close the images of each atom are across the x, y, and z > dimensions of y

Re: [SIESTA-L] Please help

2010-05-11 Por tôpico reza benam
Dear Akram, < I expected the band gap in DOS decreased strongly, but nothing happened overall! Why you have such expectation? have you any experimental data which support your expectation? if yes have you considerd the correct substitution position for your impurities? Regards On Fri, May 7, 2010