Skip to content

Bug in qepy/supercell #29

@palful

Description

@palful

The supercell class needs more checks in order to correctly read input and write output when non standard options are present

  • In the supercell class, the new celldm(1) must be printed in the output if the atomic positions are given in alat units as is the default right now. Another possibility is to write them in angstrom or bohr.
  • There is no support for ibrav=0 but now warning either. Support must either be introduced or at the very list an ibrav check must be added.

Metadata

Metadata

Assignees

Labels

bugSomething isn't working

Type

No type

Projects

No projects

Milestone

No milestone

Relationships

None yet

Development

No branches or pull requests

Issue actions