1 Topic

crystallography – from cif to DFT input

Crystal structure information is stored in databases usually in the cif format. Most DFT codes use their own format to characterize a crystal structure. Converting from cif to the native format for your DFT code, is therefore a common task. Here are some ways to do it:
  • cif2cell is a versatile tool to convert cif files to many formats (installed inside your virtual machine if you followed the instructions at the beginning of this course).
  • https://www.materialscloud.org/work/tools/qeinputgenerator : this is an online tool to convert cif into the QE input format (it adds pseudopotential files as well, which saves some manual work).
Scroll to Top