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

clean()[source]

read_OSZICAR(path='OSZICAR')[source]: read the enthalpy from OSZICAR

read_OUTCAR(path='OUTCAR')[source]: read time and ncores info from OUTCAR

read_bandgap(path='vasprun.xml')[source]

run(setup=None, pstress=0, level=0, clean=True, read_gap=False, walltime=None)[source]

set_vasp(level=0, pstress=0.0, setup=None)[source]

to_pymatgen()[source]

to_pyxtal()[source]

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

pyxtal.interface.vasp.single_point(struc, setup=None, path=None, clean=True)[source]

single optmization

Parameters:

struc – pyxtal structure
level – vasp calc level
pstress – external pressure
setup – vasp setup
path – calculation directory

Returns:

the energy and forces