minushalf create-input
ΒΆ
This command creates the input files for the run-atomic command. Check here the list of available atoms.
$ minushalf create-input --help
Usage: minushalf create-input [OPTIONS] CHEMICAL_SYMBOL
Create the input file for the run-atomic command.
Requires:
CHEMICAL_SYMBOL: Chemical symbol of the atom (H, He, Na, Li...). Check the list
of available atoms in the docs.
Returns:
INP: The input file for run-atomic command
Options:
-e, --exchange_correlation_code [ca|wi|hl|gl|bh|pb|rp|rv|bl]
Represents the functional of exchange and
correlation,it can assume the following
values:
ca: Ceperley-Alder
wi: Wigner
hl: Hedin-Lundqvist
gl: Gunnarson-Lundqvist
bh: Von Barth-Hedin
pb: PBE scheme by Perdew, Burke, and
Ernzerhof
rp: RPBE scheme by Hammer, Hansen, and
Norskov
rv: revPBE scheme by Zhang and Yang
bl: BLYP (Becke-Lee-Yang-Parr) scheme
[default: pb]
-c, --calculation_code [ae] Represents calculation code,it can assume
the following values:
ae: All electrons [default: ae]
-m, --maximum_iterations INTEGER RANGE
Maximum number of iterations performed by
the atomic program [default: 100]
-f, --filename TEXT Name of the created file [default: INP]
--quiet
--help Show this message and exit.