Unit cell input parameters¶
Notes about format¶
The input files follow normal YAML conventions.
Please inspect the sample file input/cellparam.yml
.
Even though many parameters have default values if not
specified the user should always run the calculations with
fully specified input files for consistency and reproducibility.
Atomic positions¶
direct
¶
Determines if the atomic positions are given in direct coordinates.
Example:
direct: True
The atomic positions are given in direct coordinates