pyxtal.interface.vasp module

class pyxtal.interface.vasp.VASP(struc, path='tmp', cmd='mpirun -np 16 vasp_std')

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()

read_OSZICAR(path='OSZICAR')

read the enthalpy from OSZICAR

read_OUTCAR(path='OUTCAR')

read time and ncores info from OUTCAR

read_bandgap(path='vasprun.xml')

run(setup=None, pstress=0, level=0, clean=True, read_gap=False, walltime=None)

set_vasp(level=0, pstress=0.0, setup=None)

to_pymatgen()

to_pyxtal()

pyxtal.interface.vasp.VASP_relax(struc, opt_cell=False, step=100, kspacing=0.25, pstress=0, folder='tmp')

pyxtal.interface.vasp.optimize(struc, path, levels=None, pstress=0, setup=None, clean=True, cmd='mpirun -np 16 vasp_std', walltime='30m')

multi optimization

Parameters:

• struc – pyxtal structure

• path – calculation directory

• levels – list of vasp calc levels

• pstress – external pressure

• setup – vasp setup

Returns:

list of structure, energies and time costs

pyxtal.interface.vasp.single_optimize(struc, level, pstress, setup, path, clean, cmd='mpirun -np 16 vasp_std', walltime='30m')

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)

single optmization

Parameters:

• struc – pyxtal structure

• level – vasp calc level

• pstress – external pressure

• setup – vasp setup

• path – calculation directory

Returns:

the energy and forces