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Options for cif2input

Yoshimi edited this page Nov 13, 2018 · 4 revisions
usage: cif2input.py [-h] -i [CIF_FILE] -pp [PSEUDO_PATH] [-k [DK_PATH]]
                    [-qg [DQ_GRID]] [-pk [PSEUDO_KIND]] [-q [QUEUE]] [-r]

make input files for QE from a cif file.

optional arguments:
 -h, --help            show this help message and exit
  -i [CIF_FILE], --input_cif [CIF_FILE], cif file (Essential)
  -pp [PSEUDO_PATH], --pseudo_path [PSEUDO_PATH], Path to psuedo potentials (Essential)
  -k [DK_PATH], --dk_path [DK_PATH] (default: 0.1)
  -qg [DQ_GRID], --dq_grid [DQ_GRID] (default: 0.3359385398275)
  -pk [PSEUDO_KIND], --pseudo_kind [PSEUDO_KIND] (default: "sg15")
  -q [QUEUE], --queue [QUEUE] (default: F4cpus)
  -r, --rel (default: False)

Essential options: -i and -pg

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