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.


input_west

qe_prefix
Type:string
Default:“calc”
Description:Prefix prepended to the QuantumEspresso save folder.
west_prefix
Type:string
Default:“west”
Description:Prefix prepended to the WEST save and restart folder.
outdir
Type:string
Default:Value of the ESPRESSO_TMPDIR environment variable if set; current directory (“./”) otherwise
Description:Input, temporary, output files are found in this directory.

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.
n_pdep_eigen
Type:int
Default:1
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.
trev_pdep
Type:float
Default:0.001
Description:Absolute convergence threshold in the PDEP eigenvalues.
trev_pdep_rel
Type:float
Default:0.1
Description:Relative convergence threshold in the PDEP eigenvalues.
tr2_dfpt
Type:float
Default:1e-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_minimize_exx_if_active
Type:boolean
Default:False
Description:If (True), then the exact-exchange term in the Hamiltonian is computed with the cutoff of the wavefunction.
l_kinetic_only
Type:boolean
Default:False
Description:If (True), then only the kinetic term in the Hamiltonian is kept.
l_use_ecutrho
Type:boolean
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:2
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: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:10
Description:Number of frequecies used to sample the real frequency axis in the range [0,ecut_refreq].
ecut_imfreq
Type:float
Default:Cut 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:0.003675
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:0.003675
Description:Convergence energy threshold (in Ry) for the secant solver.
l_enable_lanczos
Type:boolean
Default:True
Description:If (False), then Lanczos solvers are turned off.
l_enable_gwetot
Type:boolean
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:list of float
Default:[-2.0,2.0]
Description:Energy cutoff (in Ry) for the real frequencies. Used when wfreq_caculation contains the runlevel “P”.
n_spectralf
Type:int
Default:10
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:boolean
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.