On 08/03/2011 05:17 PM, RCP wrote:
Hi,
Roland Gillen wrote:
snipped
However, in SIESTA we could also define the supercell (and thus the MP
grid) by something like
%block kgrid_Monkhorst_Pack a d 0 0.0 0 b 0 0.0 0 0 c 0.0 %endblock
kgrid_Monkhorst_Pack
I thought the meaning of the above was that the MP grid is build based on
g1' = g1/a + g2/d
g2' = g2/b
g3' = g3/c
somewhat simpler than your argument in a sense.
One guy proposed diving into the code and see.
Perhaps one of the developers could give us a hint ?.
Without diving into the source code, we can also try the above type of
kgrid_Monkhorst_Pack and do a simple siesta calculation to check it by
using the output file.
Regards
Cheers,
Roberto
--
Hongyi Zhao <[email protected]>
Institute of Semiconductors, Chinese Academy of Sciences
GnuPG DSA: 0xD108493
