minushalf correct-potfile¶
$ minushalf correct-potfile --help
Usage: minushalf correct-potfile [OPTIONS]
Generate the occupied atomic potential file used for ab initio calculations.
Requires:
VTOTAL.ae: pseudopotential of the atom with all electrons
VTOTAL_OCC: pseudopotential of the occupied atom
INP_OCC: Input file for the run-atomic command of the occupied atom
The command also needs the potential files used by the chosen software:
VASP: POTCAR (This name can't be changed)
Generates:
POTFILEcut${CUT_VALUE} (If amplitude is equal to 1.0)
POTFILEcut${CUT_VALUE}A${AMPLITUDE_VALUE} (If amplitude is different from 1.0)
Options:
--quiet
-b, --base_potfile_path PATH Path to the folder containing the potential
file
-v, --vtotal_path PATH Path to the pseudopotential file
generated by the atomic program for the atom
with all electrons. [default: VTOTAL.ae]
-o, --vtotal_occupied_path PATH
Path to the pseudopotential file
generated by the atomic program for the
occupied atom. [default: VTOTAL_OCC]
-s, --software [VASP] Specifies the software used to make ab initio calculations.
[default: VASP]
-c, --correction [VALENCE|CONDUCTION]
Indicates whether the correction should be
made in the valence band or the
conduction band. [default: VALENCE]
-C, --cut TEXT distance value used to cut the potential
generated artificially by fractional atomic
occupation, it can be passed in two ways:
unique value : float or integer. Ex: 1.0
range: begin(float|integer):pass(float|integer):end(float|integer). Ex: 1.0:0.1:2.0
[default: 2.0]
-a, --amplitude FLOAT RANGE Scaling factor to be used to correct the artificially generated potential.
In the vast majority of cases, the amplitude value is 1.0. However, there are some
special cases where this value needs to be adjusted. Therefore, we recommend that
you do not change this value unless you know exactly what you are doing [default: 1.0]
--help Show this message and exit.
To consult a case where changing the amplitude value is necessary, check the reference [1].