Weights
Posted: Mon Nov 15, 2010 12:38 am
hi all,
I am trying to run single k-point DOS calculations with the k-point files prepared manually. While running a simple job at the gamma point, I got the following error:
===============================
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Your generating k-point grid is not commensurate to the symmetry |
| of the lattice. This can cause slow convergence with respect |
| to k-points for HF type calculations |
| suggested SOLUTIONS: |
| ) if not already the case, use automatic k-point generation |
| ) shift your grid to Gamma (G) (e.g. required for hex or fcc lattice)
=========================================
I am confused about the message since I think I am actually using the gamma point as specified in my KPOINTS file (see below)
====================
Manual k-mesh generation
1
Reciprocal
0.0 0.0 0.0 1.
===================
What's the matter? Also, in the manual it says that in the KPOINT files generated manually, the sum of all weights for each kpoint must not be one. If I am interested in a single k-point (say gamma, or K, or others...one at a time though), do I just ignore the message and set the weights to 1 and later when looking at the DOS, sum the contributions up according to their respective weights for my geometry?
I appreciate your response.
Thanks.
I am trying to run single k-point DOS calculations with the k-point files prepared manually. While running a simple job at the gamma point, I got the following error:
===============================
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Your generating k-point grid is not commensurate to the symmetry |
| of the lattice. This can cause slow convergence with respect |
| to k-points for HF type calculations |
| suggested SOLUTIONS: |
| ) if not already the case, use automatic k-point generation |
| ) shift your grid to Gamma (G) (e.g. required for hex or fcc lattice)
=========================================
I am confused about the message since I think I am actually using the gamma point as specified in my KPOINTS file (see below)
====================
Manual k-mesh generation
1
Reciprocal
0.0 0.0 0.0 1.
===================
What's the matter? Also, in the manual it says that in the KPOINT files generated manually, the sum of all weights for each kpoint must not be one. If I am interested in a single k-point (say gamma, or K, or others...one at a time though), do I just ignore the message and set the weights to 1 and later when looking at the DOS, sum the contributions up according to their respective weights for my geometry?
I appreciate your response.
Thanks.