num_atoms
Syntax
num_atoms = 13824
- Meaning
Number of atoms in the MD supercell used for the trajectory. It must match both the trajectory file and the atom mapping in
basis.in.- Default
0. This must be set for real calculations.- Example
In the MoS2 GPUMD example,
num_atoms = 13824.- Notes
The value must match the maximum atom id in
basis.in. pySED stops if these two values are inconsistent.