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
“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.
“E” : Calculation is outsourced to a server
- n_pdep_times¶
- Type
- Default
4
- Description
Maximum dimension of the search space = n_pdep_eigen * n_pdep_times.
- n_pdep_read_from_file¶
- Type
- Default
0
- Description
Number of PDEP eigenpotentials that can be read from file.
- trev_pdep¶
- Type
- Default
0.001
- Description
Absolute convergence threshold in the PDEP eigenvalues.
- trev_pdep_rel¶
- Type
- Default
0.1
- Description
Relative convergence threshold in the PDEP eigenvalues.
- tr2_dfpt¶
- Type
- 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
- 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_imfreq¶
- Type
- Default
128
- Description
Number of frequecies used to sample the imaginary frequency axis in the range [0,ecut_imfreq].
- n_refreq¶
- Type
- Default
10
- Description
Number of frequecies used to sample the real frequency axis in the range [0,ecut_refreq].
- ecut_imfreq¶
- Type
- Default
Cut of the density, read from the ground state
- Description
Cutoff for the imaginary frequencies (in Ry).
- trev_secant¶
- Type
- 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
- 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
- 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_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_rmax¶
- Type
- Default
1.0
- Description
Max radius (in a.u.) for the spherical average plot.