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. ----- Original Message ----- 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
