Dear Siesta User, I am making some calculation on a slab. I enter a Monkhorst Pack grid that generates 40 k points and it is suggested to think of shifting this k-point by the program as the following lines from the .out file suggest it.I am a bit puzzled by this k-point shifting. To my knowledge this shift is introduced in a paper of Moreno and Soler. The shifted k-grid should give the same results as the non shifted, is not it? Some earlier test did not show this trend.
Would you follow the recommandation of the out file to add the shift? I attach the corresponding .fdf file.
Some pieces of the .out file "siesta: System type = slab * ProcessorY, Blocksize: 2 24 k-point displ. along 1 input, could be: 0.00 0.50 k-point displ. along 2 input, could be: 0.00 0.50 siesta: k-point coordinates (Bohr**-1) and weights: siesta: 1 -0.101866 0.000000 0.000000 0.015625 siesta: 2 -0.067911 0.000000 0.000000 0.015625 siesta: 3 -0.033955 0.000000 0.000000 0.015625 siesta: 4 0.000000 0.000000 0.000000 0.015625 siesta: 5 0.033955 0.000000 0.000000 0.015625 siesta: 6 0.067911 0.000000 0.000000 0.015625 siesta: 7 0.101866 0.000000 0.000000 0.015625 siesta: 8 0.135822 0.000000 0.000000 0.015625 siesta: 9 -0.101866 0.033955 0.000000 0.031250 siesta: 10 -0.067911 0.033955 0.000000 0.031250 siesta: 11 -0.033955 0.033955 0.000000 0.031250 siesta: 12 0.000000 0.033955 0.000000 0.031250 siesta: 13 0.033955 0.033955 0.000000 0.031250 siesta: 14 0.067911 0.033955 0.000000 0.031250 siesta: 15 0.101866 0.033955 0.000000 0.031250 siesta: 16 0.135822 0.033955 0.000000 0.031250 siesta: 17 -0.101866 0.067911 0.000000 0.031250 siesta: 18 -0.067911 0.067911 0.000000 0.031250 siesta: 19 -0.033955 0.067911 0.000000 0.031250 siesta: 20 0.000000 0.067911 0.000000 0.031250 siesta: 21 0.033955 0.067911 0.000000 0.031250 siesta: 22 0.067911 0.067911 0.000000 0.031250 siesta: 23 0.101866 0.067911 0.000000 0.031250 siesta: 24 0.135822 0.067911 0.000000 0.031250 siesta: 25 -0.101866 0.101866 0.000000 0.031250 siesta: 26 -0.067911 0.101866 0.000000 0.031250 siesta: 27 -0.033955 0.101866 0.000000 0.031250 siesta: 28 0.000000 0.101866 0.000000 0.031250 siesta: 29 0.033955 0.101866 0.000000 0.031250 siesta: 30 0.067911 0.101866 0.000000 0.031250 siesta: 31 0.101866 0.101866 0.000000 0.031250 siesta: 32 0.135822 0.101866 0.000000 0.031250 siesta: 33 -0.101866 0.135822 0.000000 0.015625 siesta: 34 -0.067911 0.135822 0.000000 0.015625 siesta: 35 -0.033955 0.135822 0.000000 0.015625 siesta: 36 0.000000 0.135822 0.000000 0.015625 siesta: 37 0.033955 0.135822 0.000000 0.015625 siesta: 38 0.067911 0.135822 0.000000 0.015625 siesta: 39 0.101866 0.135822 0.000000 0.015625 siesta: 40 0.135822 0.135822 0.000000 0.015625 siesta: k-grid: Number of k-points = 40 siesta: k-grid: Cutoff (effective) = 7.650 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 8 0 0 0.000 siesta: k-grid: 0 8 0 0.000 siesta: k-grid: 0 0 1 0.000 Naive supercell factors: 3 3 2 " Regards and thanks in advance for any answer. Alexandre
VVV_3ML.fdf
Description: application/vnd.fdf
