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Options for cif2input
Yoshimi edited this page Nov 13, 2018
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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