vasp

Description:
Performs single-point energy calculations using VASP.

Input Parameters

Usage:

NepTrain vasp <model_path> [options]

Tip

The Vasp calculation allows the use of the INCAR file as a template, which enables users to conveniently use the parameters one desire. When using the INCAR file template, it is usually necessary to pay attention to the consistency of the k-point density. Therefore, it is recommended to specify the KSPACING parameter in the INCAR file. For instance, add KSPACING=0.2 into the INCAR file.

Options:

  • <model_path>
    Structure path or file (supports xyz and vasp formats).

  • -dir, --directory
    Directory for VASP calculations. Default: ./cache/vasp.

  • -o, --out
    Output file path for calculated structure. Default: ./vasp_scf.xyz.

  • -a, --append
    Append to output file. Default: False.

  • -g, --gamma
    Use Gamma-centered k-point scheme. Default: False.

  • -n, -np
    Number of CPU cores. Default: 1.

  • --incar
    Path to INCAR file. Default: ./INCAR.

  • -kspacing
    Set k-spacing value.

  • -ka
    Set k-points as 1 or 3 numbers (comma-separated). Default: [1, 1, 1].

Output

The Vasp calculation will be invoked to obtain the single-point energy. The results are output by default in the ./cache/vasp folder, and the terminal output will be directed to the vasp.out file in the corresponding folder.

Default INCAR

SYSTEM = NepTrain-default-incar
ALGO = Normal
EDIFF = 1e-06
EDIFFG = -0.01
ENCUT = 500
GGA = PE
IBRION = -1
ISMEAR = 0
ISPIN = 1
ISTART = 0
LCHARG = False
LREAL = Auto
LWAVE = False
NELM = 100
NPAR = 4
NSW = 0
PREC = Normal
SIGMA = 0.05

Example

In the “structure” folder under the current directory, there are files named structure1.xyz, structure2.xyz, …, structuren.xyz. To perform single-point energy calculations of these structures, you need to run

NepTrain vasp structure -g

Here, structure specifies the folder, which will calculate all .xyz or .vasp files in the folder. The -g flag indicates adding additional parameters, which in this case means using a gamma-centered k-point grid.

Note

If ./INCAR is an invalid file path, the default INCAR will be used.