pyxtal.interface.vasp module¶
-
class
pyxtal.interface.vasp.
VASP
(struc, path='tmp', cmd='mpirun -np 16 vasp_std')[source]¶ Bases:
object
This is a calculator to perform structure optimization in GULP At the moment, only inorganic crystal is considered
Args:
struc: structure object generated by Pyxtal ff: path of forcefield lib opt: conv, conp, single
-
pyxtal.interface.vasp.
optimize
(struc, path, levels=[0, 2, 3], pstress=0, setup=None, clean=True, cmd='mpirun -np 16 vasp_std', walltime='30m')[source]¶ multi optimization
Parameters: - struc – pyxtal structure
- path – calculation directory
- levels – list of vasp calc levels
- pstress – external pressure
- setup – vasp setup
Returns: list of structures, energies and time costs
-
pyxtal.interface.vasp.
single_optimize
(struc, level, pstress, setup, path, clean, cmd='mpirun -np 16 vasp_std', walltime='30m')[source]¶ single optmization
Parameters: - struc – pyxtal structure
- level – vasp calc level
- pstress – external pressure
- setup – vasp setup
- path – calculation directory
Returns: the structure, energy and time costs