Manual

The complete WEST reference for input parameters.

Note

Not all input parameters listed below are mandatory. Check Quick Reference or Tutorials pages to see examples of input files.

See also

WESTpy is a Python package, designed to assist users of the WEST code in pre- and post-process massively parallel calculations. Click here to know more.

See also

The input file is given according to the YAML Notation (https://yaml.org/).


input_west

qe_prefix

Type

string

Default

“pwscf”

Description

Prefix prepended to the QuantumEspresso save folder.

west_prefix

Type

string

Default

“west”

Description

Prefix prepended to the WEST save and restart folders.

outdir

Type

string

Default

“./”

Description

Directory for: input, temporary, and output files.


wstat_control

wstat_calculation

Type

string

Default

“S”

Description

Available options are:

  • “S” : Start from scratch.

  • “R” : Restart from an interrupted run. You should restart with the same number of cores, and images.

  • “E” : Calculation of the response is external, i.e. outsourced to a server.

n_pdep_eigen

Type

int

Default

dynamically set to match the number of electrons

Description

Number of PDEP eigenpotentials.

n_pdep_times

Type

int

Default

4

Description

Maximum dimension of the search space = n_pdep_eigen * n_pdep_times.

n_pdep_maxiter

Type

int

Default

100

Description

Maximum number of iterations in PDEP.

n_dfpt_maxiter

Type

int

Default

250

Description

Maximum number of iterations in DFPT.

n_pdep_read_from_file

Type

int

Default

0

Description

Number of PDEP eigenpotentials that can be read from file.

n_steps_write_restart

Type

int

Default

1

Description

Available options are:

  • If ( n_steps_write_restart > 0 ) A checkpoint is written every n_steps_write_restart iterations in the PDEP loop.

  • If ( n_steps_write_restart <= 0 ) A checkpoint is NEVER written in the PDEP loop. Restart will not be possible.

trev_pdep

Type

float

Default

0.001

Description

Absolute convergence threshold for PDEP eigenvalues.

trev_pdep_rel

Type

float

Default

0.1

Description

Relative convergence threshold for PDEP eigenvalues.

tr2_dfpt

Type

float

Default

1.e-12

Description

Convergence threshold in DFPT. Note that in the first PDEP iterations a reduced threshold for DFPT could be used by the code in order to speed up the computation.

l_kinetic_only

Type

bool

Default

False

Description

If (True), then only the kinetic term in the Hamiltonian is kept.

l_minimize_exx_if_active

Type

bool

Default

False

Description

If (True), then the exact-exchange term in the Hamiltonian is computed with the cutoff of the wavefunction.

l_use_ecutrho

Type

bool

Default

False

Description

If (True), then the eigenpotentials are represented with ecutrho instead of ecutwfc.

qlist

Type

list of int

Default

[1,2,…,number of q-points]

Description

List of q-points to compute.


wfreq_control

wfreq_calculation

Type

string

Default

“XWGQ”

Description

Available options are:

  • “XWGQ” : Compute the QP corrections.

  • “XwGQ” : Compute the QP corrections, restart from an interrupted / just read W run.

  • “XwgQ” : Compute the QP corrections, restart from an interrupted / just read G run.

  • “X” : Compute the HF corrections.

  • “XWO” : Compute the optical properties.

  • “XWGQP” : Compute the QP corrections, and plot spectral functions.

  • “XWGQOP” : Compute all.

n_pdep_eigen_to_use

Type

int

Default

dynamically set to match the number of electrons

Description

Number of PDEP eigenvectors to use in Wfreq. They are read from previous Wstat run. This value cannot exceed n_pdep_eigen (defined in wstat_control) and is used to check the convergence of the calculation.

qp_bandrange

Type

2-dim list of int

Default

[1,2]

Description

Compute the QP corrections from band qp_bandrange[0] to band qp_bandrange[1].

macropol_calculation

Type

string

Default

“N”

Description

Available options are:

  • “N” : None. Choice valid for isolated systems.

  • “C” : Include long-wavelength limit. Choice valid for condensed systems.

n_lanczos

Type

int

Default

30

Description

Number of Lanczos chains.

n_imfreq

Type

int

Default

128

Description

Number of frequecies used to sample the imaginary frequency axis in the range [0,ecut_imfreq].

n_refreq

Type

int

Default

272

Description

Number of frequecies used to sample the real frequency axis in the range [0,ecut_refreq].

ecut_imfreq

Type

float

Default

dynamically set to the cutoff energy of the density, read from the ground state

Description

Cutoff for the imaginary frequencies (in Ry).

ecut_refreq

Type

float

Default

2.0

Description

Cutoff for the real frequencies (in Ry).

wfreq_eta

Type

float

Default

0.05 / 13.6056980659

Description

Energy shift of the poles (in Ry).

n_secant_maxiter

Type

int

Default

1

Description

Maximum number of iterations in the secant solver.

trev_secant

Type

float

Default

0.05 / 13.6056980659

Description

Convergence energy threshold (in Ry) for the secant solver.

l_enable_lanczos

Type

bool

Default

True

Description

If (False), then Lanczos solvers are turned off.

l_enable_gwetot

Type

bool

Default

False

Description

Deprecated parameter.

o_restart_time

Type

float

Default

0.0

Description

Available options are:

  • If ( o_restart_time == 0 ) A checkpoint is written at every iteration of the W and G loops.

  • If ( o_restart_time > 0 ) A checkpoint is written every o_restart_time minutes in the W and G loops.

  • If ( o_restart_time < 0 ) A checkpoint is NEVER written in the W and G loops. Restart will not be possible.

ecut_spectralf

Type

2-dim list of float

Default

[-2.0,1.0]

Description

Energy cutoff (in Ry) for the real frequencies. Used when wfreq_caculation contains the runlevel “P”.

n_spectralf

Type

int

Default

204

Description

Number of frequecies used to plot the spectral function (runlevel “P”), sampling the interval [ecut_spectralf[0],ecut_spectralf[1]].


westpp_control

westpp_calculation

Type

string

Default

“R”

Description

Available options are:

  • “R” : Output rho, the electronic density.

  • “W” : Output the electronic wavefunctions.

  • “E” : Output the eigenpotentials.

  • “S” : Output the screened exchange constant.

westpp_range

Type

list of int

Default

[1,2]

Description

Range for W, E, and S run.

westpp_format

Type

string

Default

“C”

Description

Available options for the output fortmat are:

  • “c” : Cube.

  • “x” : Planar average yz.

  • “y” : Planar average xz.

  • “z” : Planar average xy.

  • “s” : Spherical average.

westpp_sign

Type

bool

Default

False

Description

If (True), then the sign of the wavefunction/eigenpotential is kept in the output file.

westpp_n_pdep_eigen_to_use

Type

int

Default

1

Description

Number PDEP eigenpotentials to read/use.

westpp_r0

Type

3-dim list of floats (a vector)

Default

[0.0, 0.0, 0.0]

Description

Position of the center (in a.u.) for spherical average plot.

westpp_nr

Type

int

Default

100

Description

Number of points in the spherical average plot.

westpp_rmax

Type

float

Default

1.0

Description

Max radius (in a.u.) for the spherical average plot.

westpp_epsinfty

Type

float

Default

1.0

Description

Macroscopic relative dielectric constant. Used in the “S” runlevel.


server_control

document

Type

jsonizable object

Default

“{}”

Description

The document is serialized into a JSON string and passed to the server (see West/Pytools/west_clientserver.py).