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 JavaScript Object Notation (www.json.org).
input_west¶
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qe_prefix¶ Type: string Default: “calc” Description: Prefix prepended to the QuantumEspresso save folder.
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west_prefix¶ Type: string Default: “west” Description: Prefix prepended to the WEST save and restart folder.
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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¶
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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.
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n_pdep_times¶ Type: int Default: 4 Description: Maximum dimension of the search space = n_pdep_eigen * n_pdep_times.
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n_pdep_read_from_file¶ Type: int Default: 0 Description: Number of PDEP eigenpotentials that can be read from file.
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trev_pdep¶ Type: float Default: 0.001 Description: Absolute convergence threshold in the PDEP eigenvalues.
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trev_pdep_rel¶ Type: float Default: 0.1 Description: Relative convergence threshold in the PDEP eigenvalues.
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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.
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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.
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l_kinetic_only¶ Type: boolean Default: false Description: If (true), then only the kinetic term in the Hamiltonian is kept.
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l_use_ecutrho¶ Type: boolean Default: false Description: If (true), then the eigenpotentials are represented with ecutrho instead of ecutwfc.
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qlist¶ Type: list of int Default: [1,2,…,number of q-points] Description: List of q-points to compute.
wfreq_control¶
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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.
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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.
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qp_bandrange¶ Type: list of int Default: [1,2] Description: Compute the QP corrections from band qp_bandrange[0] to band qp_bandrange[1].
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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.
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n_imfreq¶ Type: int Default: 128 Description: Number of frequecies used to sample the imaginary frequency axis in the range [0,ecut_imfreq].
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n_refreq¶ Type: int Default: 10 Description: Number of frequecies used to sample the real frequency axis in the range [0,ecut_refreq].
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ecut_imfreq¶ Type: float Default: Cut of the density, read from the ground state Description: Cutoff for the imaginary frequencies (in Ry).
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trev_secant¶ Type: float Default: 0.003675 Description: Convergence energy threshold (in Ry) for the secant solver.
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l_enable_lanczos¶ Type: boolean Default: true Description: If (false), then Lanczos solvers are turned off.
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l_enable_gwetot¶ Type: boolean Default: false Description: Deprecated parameter.
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o_restart_time¶ Type: 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.
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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”.
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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¶
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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.
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westpp_range¶ Type: list of int Default: [1,2] Description: Range for W, E, and S run.
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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.
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westpp_sign¶ Type: boolean Default: false Description: If (true), then the sign of the wavefunction/eigenpotential is kept in the output file.
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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.