Oh ok. I understand. Thank you very much Salvador. This piece of information saved me from a lot of trouble :). Have a good weekend
Regards Ram On Fri, Apr 22, 2011 at 4:43 PM, Barraza-Lopez,Salvador < [email protected]> wrote: > Hi Janakiraman, > > > > In transiesta the z-direction is that of charge transport. In other words > it is non-periodic. Therefore, when transiesta runs it will override the > user's choice of k-points in this direction. If you pick k-points along the > x and y directions transiesta should keep them though. The number of > k-points you get might be smaller than the number you assign on the > Kgrid_Mohorst pack lines because of symmetry reasons. > > > > Best regards, > > -Salvador. > > > > ------------------------------ > *From: *"janakiraman balachandran" <[email protected]> > *To: *[email protected] > *Sent: *Friday, April 22, 2011 4:28:51 PM > *Subject: *[SIESTA-L] questions regarding Kgrid_Monhorst in Transiesta > > > Hi > > I have been trying to understand the Kgrid_Monhorst pack. I ran a simple > 111 calculation of Au atoms with the following Monhorst pack values > > %block kgrid_Monkhorst_Pack > 1 0 0 0.0 > 0 1 0 0.0 > 0 0 12 0.0 > %endblock kgrid_Monkhorst_Pack > > > When i perform a simple siesta calculation (*using siesta 1.3p*), i get as > expected 7 K points as follows > > 1 0.000000 0.000000 0.000000 0.083333 > 2 0.000000 0.000000 0.038179 0.166667 > 3 0.000000 0.000000 0.076358 0.166667 > 4 0.000000 0.000000 0.114537 0.166667 > 5 0.000000 0.000000 0.152716 0.166667 > 6 0.000000 0.000000 0.190895 0.166667 > 7 0.000000 0.000000 0.229074 0.083333 > > However when i run the same calculation in transiesta rc2 with the > identical fdf file, i get only the Gamma point in the .KP file. I dont > understand why I could not systematically increase the kpoints in > transiesta. Am I making some mistake? Is there a new way to systematically > increase k point sampling in transiesta > > > I have attached the fdf and the corresponding psf file along with the > email. Any help regarding the same would be of great help. > > Regards > Ram > > > > > -- > Salvador Barraza-Lopez > Postdoctoral Fellow > School of Physics > The Georgia Institute of Technology > > Office N205 > 837 State Street Atlanta, Georgia 30332-0430 U.S.A > Tel: (404) 894-0892 Fax: (404) 894-9958 >
