pymatgen.io.pwscf module

This module implements input and output processing from PWSCF.

class PWInput(structure, pseudo=None, control=None, system=None, electrons=None, ions=None, cell=None, kpoints_mode='automatic', kpoints_grid=(1, 1, 1), kpoints_shift=(0, 0, 0))

Bases: object

Base input file class. Right now, only supports no symmetry and is very basic.

Initializes a PWSCF input file.

Parameters

• structure (Structure) – Input structure. For spin-polarized calculation, properties (e.g. {“starting_magnetization”: -0.5, “pseudo”: “Mn.pbe-sp-van.UPF”}) on each site is needed instead of pseudo (dict).

• pseudo (dict) – A dict of the pseudopotentials to use. Default to None.

• control (dict) – Control parameters. Refer to official PWSCF doc on supported parameters. Default to {“calculation”: “scf”}

• system (dict) – System parameters. Refer to official PWSCF doc on supported parameters. Default to None, which means {}.

• electrons (dict) – Electron parameters. Refer to official PWSCF doc on supported parameters. Default to None, which means {}.

• ions (dict) – Ions parameters. Refer to official PWSCF doc on supported parameters. Default to None, which means {}.

• cell (dict) – Cell parameters. Refer to official PWSCF doc on supported parameters. Default to None, which means {}.

• kpoints_mode (str) – Kpoints generation mode. Default to automatic.

• kpoints_grid (sequence) – The kpoint grid. Default to (1, 1, 1).

• kpoints_shift (sequence) – The shift for the kpoints. Defaults to (0, 0, 0).

as_dict()

Create a dictionary representation of a PWInput object

Returns

dict

classmethod from_dict(pwinput_dict)

Load a PWInput object from a dictionary.

Parameters

pwinput_dict (dict) – dictionary with PWInput data

Returns

PWInput object

static from_file(filename)

Reads an PWInput object from a file.

Parameters

filename (str) – Filename for file

Returns

PWInput object

static from_string(string)

Reads an PWInput object from a string.

Parameters

string (str) – PWInput string

Returns

PWInput object

static proc_val(key, val)

Static helper method to convert PWINPUT parameters to proper type, e.g., integers, floats, etc.

Parameters

• key – PWINPUT parameter key

• val – Actual value of PWINPUT parameter.

write_file(filename)

Write the PWSCF input file.

Parameters

filename (str) – The string filename to output to.

exception PWInputError

Bases: BaseException

Error for PWInput

class PWOutput(filename)

Bases: object

Parser for PWSCF output file.

Parameters

filename (str) – Filename

property final_energy

Final energy

Type

Returns

get_celldm(idx: int)

Parameters

idx (int) – index

Returns

Cell dimension along index

property lattice_type

Lattice type.

Type

Returns

patterns = {'celldm1': 'celldm\\(1\\)=\\s+([\\d\\.]+)\\s', 'celldm2': 'celldm\\(2\\)=\\s+([\\d\\.]+)\\s', 'celldm3': 'celldm\\(3\\)=\\s+([\\d\\.]+)\\s', 'celldm4': 'celldm\\(4\\)=\\s+([\\d\\.]+)\\s', 'celldm5': 'celldm\\(5\\)=\\s+([\\d\\.]+)\\s', 'celldm6': 'celldm\\(6\\)=\\s+([\\d\\.]+)\\s', 'ecut': 'kinetic\\-energy cutoff\\s+=\\s+([\\d\\.\\-]+)\\s+Ry', 'energies': 'total energy\\s+=\\s+([\\d\\.\\-]+)\\sRy', 'lattice_type': 'bravais\\-lattice index\\s+=\\s+(\\d+)', 'nkpts': 'number of k points=\\s+([\\d]+)'}

read_pattern(patterns, reverse=False, terminate_on_match=False, postprocess=<class 'str'>)

General pattern reading. Uses monty’s regrep method. Takes the same arguments.

Parameters

• patterns (dict) – A dict of patterns, e.g., {“energy”: r”energy\(sigma->0\)\s+=\s+([\d\-.]+)”}.

• reverse (bool) – Read files in reverse. Defaults to false. Useful for large files, esp OUTCARs, especially when used with terminate_on_match.

• terminate_on_match (bool) – Whether to terminate when there is at least one match in each key in pattern.

• postprocess (callable) – A post processing function to convert all matches. Defaults to str, i.e., no change.

Renders accessible:

Any attribute in patterns. For example, {“energy”: r”energy\(sigma->0\)\s+=\s+([\d\-.]+)”} will set the value of self.data[“energy”] = [[-1234], [-3453], …], to the results from regex and postprocess. Note that the returned values are lists of lists, because you can grep multiple items on one line.