Dear octopus developers and users,
When I set block "kgrid_Monkhorst_pack", there is a displacements which I
am not clear. The user`s guide said it is 0.0 or 0.5 and the program will warn
the user if the displacements chosen are not optimal.
1, How can I understand the displacements? Whether the displacement is used
to reduce the number of K points for calculation? or What does the "optimal"
mean?
2. I test the two case 0.0 and 0.5, the program give different output shown
as follows. The 0.5 case output two lines----"k-point displ. along 1 input,
could be: 0.50 0.00........", while the 0.0 case do not output
corresponding lines. Does it mean that the 0.0 displacement is the optimal and
the two more lines are the warning the user`s guide says?
The output segment related:
0.0 case:
Total number of electrons: 18.000000
Total ionic charge: 18.000000
* ProcessorY, Blocksize: 2 6
Kpoints in: 120 . Kpoints trimmed: 113
siesta: k-grid: Number of k-points = 113
siesta: k-grid: Cutoff (effective) = 9.085 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 15 0 0 0.000
siesta: k-grid: 0 15 0 0.000
siesta: k-grid: 0 0 1 0.000
0.5 case:
Total number of electrons: 18.000000
Total ionic charge: 18.000000
* ProcessorY, Blocksize: 2 6
k-point displ. along 1 input, could be: 0.50 0.00
k-point displ. along 2 input, could be: 0.50 0.00
Kpoints in: 120 . Kpoints trimmed: 120
siesta: k-grid: Number of k-points = 120
siesta: k-grid: Cutoff (effective) = 9.085 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 15 0 0 0.500
siesta: k-grid: 0 15 0 0.500
siesta: k-grid: 0 0 1 0.000
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